9752 lines
459 KiB
Plaintext
9752 lines
459 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 08:14:26 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
|
|||
|
| 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 1.500
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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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|
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SYMADD: Requested addition of symmetry
|
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--------------------------------------
|
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|
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Symmetry test threshold: 5.00E-06
|
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|
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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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|
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|
Symmetry class found: C(oo,v)
|
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|
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Symmetry Independent Centres
|
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|
----------------------------
|
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|
17 : 0.00000000 0.00000000 0.04201993 Isotope 1
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1 : 0.00000000 0.00000000 -1.45798007 Isotope 1
|
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|
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The following elements were found: X Y
|
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|
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|
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|
SYMGRP: Point group information
|
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|
-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
|||
|
@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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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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|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
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E | E C2z Oxz Oyz
|
|||
|
C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
|||
|
Oyz | Oyz Oxz C2z E
|
|||
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|
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|
* Character table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
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|
A1 | 1 1 1 1
|
|||
|
B1 | 1 -1 1 -1
|
|||
|
B2 | 1 -1 -1 1
|
|||
|
A2 | 1 1 -1 -1
|
|||
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|
|||
|
* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
|
B1 | B1 A1 A2 B2
|
|||
|
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
|
|||
|
---------------
|
|||
|
|
|||
|
H 1.007825
|
|||
|
Cl 34.968853
|
|||
|
|
|||
|
Total mass: 35.976678 amu
|
|||
|
Natural abundance: 75.759 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
|||
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|
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|
Atoms and basis sets
|
|||
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--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
|||
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|
|||
|
Basis set used is "cc-pVDZ" from the basis set library.
|
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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]
|
|||
|
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 49 24
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
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|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4579800698
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0420199302
|
|||
|
|
|||
|
|
|||
|
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 : 0.793766 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 0.793766
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 0.617206 0.000000 1.000000 0.000000
|
|||
|
IC 0.617206 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 818817.20 MHz ( 27.312802 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 11.333333333333 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 -0.74364126 -1.89014742 -6.30485312
|
|||
|
|
|||
|
|
|||
|
|
|||
|
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: 0.07 seconds
|
|||
|
Total wall time used in HERMIT: 0.04 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
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
|
|||
|
-104.884945 -10.710979 -8.075972 -2.624037 -0.657279
|
|||
|
-0.249995 -0.222224 -0.038557 -0.012161
|
|||
|
|
|||
|
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 08:14:27 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 -459.412020142 1.99D+00 -4.59D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000137
|
|||
|
@ MULPOP H 0.17; Cl -0.17;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -459.653611486 3.65D-01 -2.42D-01 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.994938
|
|||
|
@ MULPOP H -0.36; Cl 0.36;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -459.665735467 9.79D-02 -1.21D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.995809
|
|||
|
@ MULPOP H -0.35; Cl 0.35;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -459.666783512 1.71D-02 -1.05D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.995656
|
|||
|
@ MULPOP H -0.34; Cl 0.34;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -459.666824504 1.75D-03 -4.10D-05 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.995641
|
|||
|
@ MULPOP H -0.34; Cl 0.34;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -459.666824864 2.66D-04 -3.60D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.995647
|
|||
|
@ MULPOP H -0.34; Cl 0.34;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -459.666824870 4.67D-05 -6.22D-09 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.995646
|
|||
|
@ MULPOP H -0.34; Cl 0.34;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -459.666824870 1.12D-05 -2.48D-10 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.995646
|
|||
|
@ MULPOP H -0.34; Cl 0.34;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -459.666824870 7.29D-07 -1.80D-11 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -459.666824870402 7.29D-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 -104.81782983 -10.57580700 -8.05328551 -1.26604406 -0.69823077
|
|||
|
0.21356328 0.49009596 0.76963635 0.96922175 1.11885697
|
|||
|
1.78658642 3.34643814 4.59322473
|
|||
|
|
|||
|
2 B1 -8.03274453 -0.48776044 0.72648609 0.88535497 2.05339021
|
|||
|
|
|||
|
|
|||
|
3 B2 -8.03274453 -0.48776044 0.72648609 0.88535497 2.05339021
|
|||
|
|
|||
|
|
|||
|
4 A2 0.96922175
|
|||
|
|
|||
|
E(LUMO) : 0.21356328 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.48776044 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.70132372 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: -459.666824870402
|
|||
|
@ Nuclear repulsion: 11.333333333333
|
|||
|
@ Electronic energy: -471.000158203736
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000728861
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:14:27 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 0.0002 0.0078 0.0171 -0.8330 -0.7524 -0.1244 -1.2208
|
|||
|
2 H :s -0.0000 -0.0011 -0.0093 0.3873 0.3419 2.6534 -0.0786
|
|||
|
3 H :pz 0.0001 0.0026 0.0045 -0.1050 -0.0595 -0.0022 0.1466
|
|||
|
4 Cl :s -1.0000 -0.0002 -0.0006 0.0143 0.0068 0.0351 -0.0327
|
|||
|
5 Cl :s -0.0002 1.0004 -0.0169 0.1045 0.0513 0.2062 -0.2108
|
|||
|
6 Cl :s -0.0008 0.0099 -0.0009 -0.6959 0.5085 0.0285 -0.2433
|
|||
|
7 Cl :s -0.0003 -0.0024 0.0010 0.1212 0.2031 -2.1430 1.3175
|
|||
|
8 Cl :pz 0.0001 -0.0128 -0.9981 -0.0677 -0.0485 -0.0092 0.0733
|
|||
|
9 Cl :pz 0.0001 0.0007 0.0039 0.1262 0.7116 0.1323 0.4376
|
|||
|
10 Cl :pz 0.0000 0.0018 0.0005 -0.0924 -0.1330 0.7636 -1.6135
|
|||
|
11 Cl :dxx 0.0003 -0.0031 -0.0011 0.0059 0.0167 0.0493 0.1044
|
|||
|
12 Cl :dyy 0.0003 -0.0031 -0.0011 0.0059 0.0167 0.0493 0.1044
|
|||
|
13 Cl :dzz 0.0002 -0.0031 -0.0009 -0.0051 -0.0276 0.0302 -0.2095
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13
|
|||
|
1 H :s -0.1337 0.0000 -0.2453 1.4522 -0.1423 9.5758
|
|||
|
2 H :s -0.2870 -0.0000 -2.4070 -0.4588 -1.2441 -4.9090
|
|||
|
3 H :pz 0.0866 0.0000 -0.2794 -1.0665 -0.2163 2.6833
|
|||
|
4 Cl :s -0.1208 -0.0000 -0.2003 0.1409 -0.0325 -0.4311
|
|||
|
5 Cl :s -0.7755 -0.0000 -1.3165 0.9372 0.4434 -2.8667
|
|||
|
6 Cl :s -1.7429 -0.0000 -3.0513 1.7312 3.3886 -5.5294
|
|||
|
7 Cl :s 2.8404 0.0000 6.3161 -2.3501 2.0623 2.8729
|
|||
|
8 Cl :pz -0.1093 0.0000 0.0404 -0.1550 -0.0208 1.2976
|
|||
|
9 Cl :pz -1.2447 0.0000 0.6941 -0.1301 0.0489 5.6745
|
|||
|
10 Cl :pz 1.1341 -0.0000 -1.8676 0.8307 -0.6473 -2.5049
|
|||
|
11 Cl :dxx -0.0276 -0.5000 -0.3212 0.2617 -1.1691 0.2273
|
|||
|
12 Cl :dyy -0.0276 0.5000 -0.3212 0.2617 -1.1691 0.2273
|
|||
|
13 Cl :dzz -0.3881 -0.0000 0.0300 -0.5000 -1.1005 -1.2589
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :px -0.0004 -0.0375 0.1611 -0.2259 1.5561
|
|||
|
2 Cl :px -1.0000 0.0035 0.1663 0.0730 -0.1949
|
|||
|
3 Cl :px 0.0013 -0.9722 1.6371 0.6106 -1.0587
|
|||
|
4 Cl :px 0.0003 -0.0101 -1.9803 -0.5253 0.3521
|
|||
|
5 Cl :dxz 0.0006 0.0220 -0.1288 0.8237 1.0984
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5
|
|||
|
1 H :py -0.0004 -0.0375 0.1611 -0.2259 1.5561
|
|||
|
2 Cl :py -1.0000 0.0035 0.1663 0.0730 -0.1949
|
|||
|
3 Cl :py 0.0013 -0.9722 1.6371 0.6106 -1.0587
|
|||
|
4 Cl :py 0.0003 -0.0101 -1.9803 -0.5253 0.3521
|
|||
|
5 Cl :dyz 0.0006 0.0220 -0.1288 0.8237 1.0984
|
|||
|
|
|||
|
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 08:14:27 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 52
|
|||
|
Number of t2 amplitudes : 2653
|
|||
|
Total number of amplitudes in ccsd : 2705
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -459.8196584397445577
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -459.8196579279862704
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -459.8200082340719064
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -459.8200145320990373
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -459.8200107111556463
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -459.8200108198795988
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -459.8200108671269959
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -459.8200108630875889
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -459.820010863088
|
|||
|
Final 2-norm of the CC vector function: 4.58665353D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.6668248704
|
|||
|
|
|||
|
Total MP2 energy: -459.8196584397
|
|||
|
|
|||
|
Total CC2 energy: -459.8200108631
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.6113628714 16.6360299849
|
|||
|
2 0.8208308391 22.3359433351
|
|||
|
3 0.8491962896 23.1078065060
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.208647991706584
|
|||
|
@@ 1 2 -458.999180023951737
|
|||
|
@@ 1 3 -458.970814573487019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6360 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0992 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7856
|
|||
|
|
|||
|
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 | | 0.981686 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.068287 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.035890 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.046806 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.049339 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.035890 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.046806 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.049339 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034063
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3359 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8799 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1201 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7946
|
|||
|
|
|||
|
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 | | 0.901780 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.214226 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.214227 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.050368 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.035145 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.035145 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.030210 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.030210 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9549
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197869
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029121
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7549 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.2451 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9059
|
|||
|
|
|||
|
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 | | 0.699920 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.699917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | 1916 | -0.025387 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | 2085 | 0.025387 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9905
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198751
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022317
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5937649759 16.1571668904
|
|||
|
2 0.7256185770 19.7450858880
|
|||
|
3 0.7706223624 20.9697011848
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.226245887159052
|
|||
|
@@ 1 2 -459.094392286111656
|
|||
|
@@ 1 3 -459.049388500660143
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1575 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2138 % / 0.6287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8485
|
|||
|
|
|||
|
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 | | 0.978579 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.028208 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | -0.019910 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.022822 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.023562 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | -0.019910 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.022822 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.023562 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018358
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.7451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5985 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0886 % / 0.3129 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.7500
|
|||
|
|
|||
|
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 | | 0.887209 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.258708 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.258705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.013298 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.013282 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015891 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015891 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199598
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012673
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9697 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7045 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0882 % / 0.2073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 18.3684
|
|||
|
|
|||
|
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 | | 0.352268 |
|
|||
|
| 1 1 | 3 5 | 35 | | 0.212123 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.636569 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.636570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 4 4 | 26 25 | (-) 350 | -0.002264 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.003881 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.006384 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.003799 |
|
|||
|
| 1 1 1 1 | 5 2 5 4 | 37 26 | (+) 692 | -0.002320 |
|
|||
|
| 1 1 1 1 | 5 2 5 4 | 37 26 | (-) 692 | -0.002269 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002240 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.004007 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.005236 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.002396 |
|
|||
|
| 1 1 1 1 | 5 3 5 5 | 37 35 | (-) 701 | 0.002548 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.003051 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.004564 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.002439 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005307 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.004880 |
|
|||
|
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002548 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.002810 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003977 |
|
|||
|
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.002507 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.002396 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005441 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.003950 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (+) 980 | -0.003169 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.005416 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.004569 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.007367 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 46 34 | (+) 1069 | 0.002741 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.003939 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.004328 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.003582 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.004014 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003215 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.005654 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004561 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (-) 1028 | 0.002891 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.004564 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.002439 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005307 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.004880 |
|
|||
|
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002549 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.002810 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003978 |
|
|||
|
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.002508 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.002396 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005441 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.003950 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (+) 1259 | -0.003169 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.005416 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.004569 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.007367 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 52 34 | (+) 1360 | 0.002741 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.003939 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.004328 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.003582 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.004014 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003215 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.005654 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004561 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (-) 1313 | 0.002891 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.002759 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.008829 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.002891 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.002891 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.005901 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.002759 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.002625 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (+) 1479 | 0.003247 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.007001 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.003457 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.006570 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.006338 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.002939 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.010063 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.003860 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.003442 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.004510 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.007067 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.002732 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.003454 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.004794 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.003845 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.002937 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003977 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.010063 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.004014 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.007067 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003215 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.002937 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.002374 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.002629 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.003440 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003427 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.002629 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.003440 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.009242 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003427 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.002625 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (+) 2040 | 0.003247 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.007001 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.003457 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.006570 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003978 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.010063 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.004014 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.007067 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003215 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.002937 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.006338 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.002940 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.010063 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.003860 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.003442 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.004510 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.007067 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.002732 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.003454 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.004794 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.003845 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.002937 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.002630 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.003439 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003427 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.002371 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.002630 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.003440 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9910
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002174
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4217874408 11.4774201072
|
|||
|
2 0.6286782201 17.1072045909
|
|||
|
3 0.8680205935 23.6200418727
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.398223422262788
|
|||
|
@@ 2 2 -459.191332643012856
|
|||
|
@@ 2 3 -458.951990269557484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9820 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0180 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9680
|
|||
|
|
|||
|
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 | | 0.987186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.037988 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.056870 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.032508 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.046177 |
|
|||
|
| 1 1 2 1 | 3 6 2 5 | 26 38 | 1247 | -0.028582 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.031887 |
|
|||
|
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.028985 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.028985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197972
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2525
|
|||
|
|
|||
|
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 | | 0.977922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.024918 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.028641 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.040777 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.028421 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.028421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198548
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024059
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0025 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0044
|
|||
|
|
|||
|
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 | | 0.977604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.039935 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.028871 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.035788 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.029467 |
|
|||
|
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.028468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197992
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028267
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4074408769 11.0870302446
|
|||
|
2 0.5753766577 15.6567952994
|
|||
|
3 0.8377392886 22.7960456493
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.412569986171718
|
|||
|
@@ 2 2 -459.244634205339139
|
|||
|
@@ 2 3 -458.982271574507081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1771 % / 0.4536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5524
|
|||
|
|
|||
|
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 | | 0.989713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.018617 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.025746 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019546 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.022749 |
|
|||
|
| 2 2 1 2 | 1 1 5 1 | 13 41 | (+) 1333 | 0.017927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199368
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6672 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0709 % / 0.2619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.3051
|
|||
|
|
|||
|
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 | | 0.973779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.011874 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.013778 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.013672 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.013672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199667
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011538
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4856 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1235 % / 0.3909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9064
|
|||
|
|
|||
|
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 | | 0.969692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.020511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199485
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014345
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4217874408 11.4774201072
|
|||
|
2 0.6286782201 17.1072045909
|
|||
|
3 0.8680205935 23.6200418727
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.398223422262788
|
|||
|
@@ 3 2 -459.191332643012856
|
|||
|
@@ 3 3 -458.951990269557484
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4774 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9820 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0180 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9680
|
|||
|
|
|||
|
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 | | 0.987186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.028985 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.031887 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.037988 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.046177 |
|
|||
|
| 1 2 3 2 | 8 1 1 1 | 25 41 | 1345 | -0.028582 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.056870 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.032508 |
|
|||
|
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.028985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197972
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.1072 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5529 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.4471 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2525
|
|||
|
|
|||
|
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 | | 0.977922 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | 702 | 0.024918 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.028421 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.028641 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.040777 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.028421 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198548
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024059
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.6200 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0025 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.9975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0044
|
|||
|
|
|||
|
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 | | 0.977604 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.035788 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.029467 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.039935 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.028871 |
|
|||
|
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.028468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197992
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028267
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4074408769 11.0870302446
|
|||
|
2 0.5753766577 15.6567952994
|
|||
|
3 0.8377392886 22.7960456493
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.412569986171718
|
|||
|
@@ 3 2 -459.244634205339139
|
|||
|
@@ 3 3 -458.982271574507081
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1771 % / 0.4536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5524
|
|||
|
|
|||
|
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 | | 0.989713 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.018617 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.022749 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.025746 |
|
|||
|
| 1 2 3 2 | 1 1 1 2 | 18 44 | (+) 1437 | 0.017927 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019546 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199368
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.6568 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6672 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0709 % / 0.2619 %
|
|||
|
|
|||
|
||T1||/||T2|| : 17.3051
|
|||
|
|
|||
|
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 | | 0.973779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.011874 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.013672 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.013778 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.013672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199667
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011538
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7960 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4856 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1235 % / 0.3909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9064
|
|||
|
|
|||
|
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 | | 0.969692 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.020511 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9699
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199485
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014345
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.8485900714 23.0913104695
|
|||
|
2 0.8491962304 23.1078048945
|
|||
|
3 0.9365123921 25.4837985185
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.971420791692140
|
|||
|
@@ 4 2 -458.970814632710130
|
|||
|
@@ 4 3 -458.883498470999029
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0913 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6183 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4483
|
|||
|
|
|||
|
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 | | -0.697355 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.697430 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025322 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.025322 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.025321 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.025320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023509
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1078 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6012 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3960
|
|||
|
|
|||
|
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 | | 0.699217 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.025372 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.025361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198596
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.4838 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6659 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3341 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5997
|
|||
|
|
|||
|
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 | | 0.697837 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.697840 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.026425 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.026425 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.026425 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.026425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198661
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023101
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.8115064194 22.0822129666
|
|||
|
2 0.8510001680 23.1568925354
|
|||
|
3 0.8948839436 24.3510308122
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.008504443705760
|
|||
|
@@ 4 2 -458.969010695043721
|
|||
|
@@ 4 3 -458.925126919504976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6381 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0883 % / 0.2736 %
|
|||
|
|
|||
|
||T1||/||T2|| : 16.5935
|
|||
|
|
|||
|
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 | | 0.700131 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.700129 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.002645 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.008591 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.002645 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003449 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004865 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.003449 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.007339 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.002422 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004865 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008591 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007339 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.002422 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.003510 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.007420 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.003411 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.006983 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.004843 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005440 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.012021 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.002510 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004208 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.006341 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002669 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004786 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.007373 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.005726 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.003719 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003217 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.004659 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | (+) 462 | -0.002588 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005440 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.012021 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.002511 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004786 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.007373 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | (+) 542 | -0.002588 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003510 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005726 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007420 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004208 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.003411 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003719 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.006983 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006341 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003217 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004844 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004659 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002670 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.005588 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.003520 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004169 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.004704 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.005163 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.002452 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.008841 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005588 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.005162 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.005572 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003377 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.002451 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.002868 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003521 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.010981 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.008841 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.005572 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.007504 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.002868 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.008686 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004169 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003377 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009129 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.008686 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004704 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003641 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005277 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.007161 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | 0.002948 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.007564 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003249 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.002881 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003357 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005214 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.005163 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.005292 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.004213 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.003131 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004808 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.005519 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | -0.002827 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.004798 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.002429 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003229 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003791 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005211 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003229 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003791 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003641 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005277 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007161 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002948 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.004213 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.003131 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005214 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005163 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005292 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.007563 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003249 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005211 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002881 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.004798 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.002429 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004807 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005519 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002827 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003357 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9918
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199638
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002406
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.1569 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5865 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0870 % / 0.3265 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.5197
|
|||
|
|
|||
|
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 | | 0.701149 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.701148 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.010251 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | 0.003842 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.008605 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003842 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.003563 |
|
|||
|
| 3 2 1 1 | 1 1 4 5 | 10 13 | (+) 406 | -0.003355 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005398 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.003563 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | -0.007308 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005398 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.008605 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.007308 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.003640 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.007660 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | -0.003457 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | 0.007216 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | 0.004988 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | 0.005463 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.007216 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | 0.004396 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | -0.006524 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | 0.002723 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | 0.006524 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.005882 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | -0.003894 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.003229 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | -0.004729 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.003229 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005463 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.007216 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.006524 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.003230 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.003640 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.005882 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.007660 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.004396 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.003457 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.003894 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007216 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.006524 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003230 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.004988 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.004729 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.002723 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.005655 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.003886 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.005040 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.004638 |
|
|||
|
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.009162 |
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.004274 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.008108 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.005790 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.005655 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.005655 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.010808 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.008109 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | 0.006744 |
|
|||
|
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | -0.002581 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | 0.005087 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | 0.005790 |
|
|||
|
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004497 |
|
|||
|
| 1 1 3 2 | 1 5 2 2 | 26 28 | (-) 917 | 0.004906 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003886 |
|
|||
|
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.004188 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.003886 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.005656 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.003886 |
|
|||
|
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.009162 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.004638 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005040 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (+) 982 | -0.006901 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.006744 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | -0.003404 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.004188 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.004638 |
|
|||
|
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.002837 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.004638 |
|
|||
|
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | -0.002581 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | 0.007274 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | -0.005406 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003742 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | 0.005463 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | 0.007274 |
|
|||
|
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.002972 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.010607 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | -0.003014 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | 0.002930 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | 0.003564 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.005341 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.005268 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | -0.005406 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | -0.003758 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | -0.004001 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | 0.004946 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | -0.005647 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (-) 1591 | 0.002974 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.006570 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | -0.003532 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | -0.007274 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | 0.005406 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | -0.003287 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | -0.003950 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | 0.005304 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003287 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.003950 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003742 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005463 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.007274 |
|
|||
|
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | 0.002972 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.003758 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004001 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005341 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.005268 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.005406 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.010607 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003014 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005304 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.002930 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006570 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003532 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004946 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.005647 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (-) 1903 | -0.002974 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199586
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002572
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.3510 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7215 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0586 % / 0.2199 %
|
|||
|
|
|||
|
||T1||/||T2|| : 18.9215
|
|||
|
|
|||
|
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 | | 0.696586 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.696578 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.012438 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.012438 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199721
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010555
|
|||
|
|
|||
|
|
|||
|
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 : -459.8200108630875889
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -459.8315019338000411
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -459.8337757283019869
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -459.8338470806704095
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -459.8338434033888689
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -459.8338416183252662
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -459.8338423761092031
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -459.8338423344367811
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -459.8338423318749619
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -459.833842331875
|
|||
|
Final 2-norm of the CC vector function: 5.36530509D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.6668248704
|
|||
|
|
|||
|
Total RSTAR energy: -459.8200108631
|
|||
|
|
|||
|
Total CCSD energy: -459.8338423319
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.6022657363 16.3884843471
|
|||
|
2 0.8106135792 22.0579175489
|
|||
|
3 0.8441976512 22.9717866369
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.231576595568697
|
|||
|
@@ 1 2 -459.023228752693001
|
|||
|
@@ 1 3 -458.989644680641788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3237 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6763 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5149
|
|||
|
|
|||
|
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 | | 0.973007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.084848 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.050070 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.064081 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.050070 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.064081 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195268
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043249
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0579 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8561 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8096
|
|||
|
|
|||
|
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 | | 0.893411 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.210885 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.210885 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.073171 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.040979 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.040995 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.040979 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.040995 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.045800 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.044324 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.044324 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.045800 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.044324 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.044324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195812
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040713
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5717 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4283 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3389
|
|||
|
|
|||
|
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 | | 0.696418 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.696418 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.032271 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.032271 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197557
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031166
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5859027078 15.9432236919
|
|||
|
2 0.7203385573 19.6014092445
|
|||
|
3 0.7680899607 20.9007910292
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.247939624062269
|
|||
|
@@ 1 2 -459.113503774554488
|
|||
|
@@ 1 3 -459.065752371145663
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9432 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7403 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2196 % / 1.0401 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8534
|
|||
|
|
|||
|
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 | | 0.978519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.035372 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.025581 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.031219 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.025581 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.031219 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9808
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198736
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.6014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2864 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1027 % / 0.6109 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.7953
|
|||
|
|
|||
|
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 | | 0.901734 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.232525 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.232525 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.017775 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.019323 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020412 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.017920 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020412 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.017920 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9609
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199285
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016895
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.9008 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5351 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1103 % / 0.3547 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.6317
|
|||
|
|
|||
|
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 | | 0.315999 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.647619 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.647620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005117 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.008080 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.004951 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002762 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002847 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.003825 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.007811 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003172 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002903 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005733 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003271 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.004828 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.004856 |
|
|||
|
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002845 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003509 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.004063 |
|
|||
|
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003115 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005722 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.005773 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.007105 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006033 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.009657 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.004981 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.005848 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.005303 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003908 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003769 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006201 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004648 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005733 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003271 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.004828 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.004856 |
|
|||
|
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002845 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003509 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.004063 |
|
|||
|
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003115 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005722 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.005773 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.007105 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006033 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.009657 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.004981 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.005848 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.005303 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003908 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003769 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006201 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004648 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003779 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012205 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004051 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004051 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006687 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003779 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003182 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008149 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005212 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008696 |
|
|||
|
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003269 |
|
|||
|
| 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.002813 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008666 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004636 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012639 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005434 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005047 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.006900 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.003794 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009581 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004482 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005172 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.007560 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.004965 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003343 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.004063 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012639 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003908 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009581 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003769 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003343 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003159 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003020 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.005212 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.003943 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003020 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.005212 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011075 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.003943 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003182 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008149 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005212 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008696 |
|
|||
|
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003269 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.004063 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012639 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003908 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009581 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003769 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003343 |
|
|||
|
| 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.002813 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008666 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004636 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012639 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005434 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005047 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.006900 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.003794 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009581 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004482 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005172 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.007560 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.004965 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003343 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003020 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.005212 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.003943 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003159 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003020 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.005212 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.003943 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002847 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199535
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002727
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4187721352 11.3953694687
|
|||
|
2 0.6251323501 17.0107165615
|
|||
|
3 0.8586992989 23.3663965423
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.415070196626857
|
|||
|
@@ 2 2 -459.208709981744562
|
|||
|
@@ 2 3 -458.975143033007669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3954 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1459 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8341
|
|||
|
|
|||
|
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 | | 0.982905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.038534 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.069643 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.037672 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.050653 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041589 |
|
|||
|
| 1 2 2 2 | 1 2 2 1 | 24 42 | 1377 | 0.034411 |
|
|||
|
| 2 3 1 3 | 3 3 2 2 | 6 52 | 1689 | -0.034411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197125
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2968
|
|||
|
|
|||
|
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 | | 0.973337 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.040739 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.056201 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.034258 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.033595 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.033595 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197525
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031369
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3664 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1543 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8457 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0003
|
|||
|
|
|||
|
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 | | 0.968904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.057192 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.043139 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.051270 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.043270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196117
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039221
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4049630816 11.0196060044
|
|||
|
2 0.5732129988 15.5979191440
|
|||
|
3 0.8301712507 22.5901088617
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.428879250269802
|
|||
|
@@ 2 2 -459.260629333094187
|
|||
|
@@ 2 3 -459.003671081217362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1846 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1758 % / 0.6396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0291
|
|||
|
|
|||
|
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 | | 0.988828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.019432 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.030949 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.019311 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.025818 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199183
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4860 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0726 % / 0.4414 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9123
|
|||
|
|
|||
|
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 | | 0.973463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014862 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.018418 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017445 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017445 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199485
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014339
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0724 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1392 % / 0.7883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3347
|
|||
|
|
|||
|
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 | | 0.969506 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.031784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199070
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019262
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4187721352 11.3953694687
|
|||
|
2 0.6251323501 17.0107165615
|
|||
|
3 0.8586992989 23.3663965423
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.415070196626857
|
|||
|
@@ 3 2 -459.208709981744562
|
|||
|
@@ 3 3 -458.975143033007669
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3954 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1459 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8541 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8341
|
|||
|
|
|||
|
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 | | 0.982905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 7 2 2 4 | 32 26 | 857 | -0.034411 |
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041589 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.038534 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.050653 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.069643 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.037672 |
|
|||
|
| 1 2 3 2 | 4 2 2 2 | 29 45 | 1481 | -0.034411 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197125
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033788
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0107 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5399 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.4601 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2968
|
|||
|
|
|||
|
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 | | 0.973337 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.033595 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.040739 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.056201 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.034258 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.033595 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197525
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031369
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3664 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1543 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8457 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0003
|
|||
|
|
|||
|
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 | | 0.968904 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.051270 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.043270 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.057192 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.043139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196117
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039221
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4049630816 11.0196060044
|
|||
|
2 0.5732129988 15.5979191440
|
|||
|
3 0.8301712507 22.5901088617
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.428879250269802
|
|||
|
@@ 3 2 -459.260629333094187
|
|||
|
@@ 3 3 -459.003671081217419
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1846 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1758 % / 0.6396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0291
|
|||
|
|
|||
|
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 | | 0.988828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.019432 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.025818 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.030949 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.019311 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199183
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5979 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4860 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0726 % / 0.4414 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9123
|
|||
|
|
|||
|
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 | | 0.973463 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.014862 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017445 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.018418 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017445 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199485
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014339
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5901 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0724 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1392 % / 0.7883 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3347
|
|||
|
|
|||
|
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 | | 0.969506 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.031784 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9700
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199070
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019262
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.8425149339 22.9259975680
|
|||
|
2 0.8441974393 22.9717808686
|
|||
|
3 0.9308822285 25.3305939751
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.991327398010014
|
|||
|
@@ 4 2 -458.989644892622664
|
|||
|
@@ 4 3 -458.902960103331907
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9260 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2677 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7323 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9665
|
|||
|
|
|||
|
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 | | -0.693611 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693611 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.006899 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021036 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.006899 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.010924 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010924 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.021673 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007951 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021036 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.021673 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007951 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.015709 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031031 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031031 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010979 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.020774 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.020774 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.014995 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009486 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011048 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031031 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.020774 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.014995 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.015709 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.010979 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009486 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031031 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.020774 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011048 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.030477 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.017707 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007931 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025603 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.014397 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.030477 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.030477 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.014397 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.017707 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.007510 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.017707 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007931 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007931 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.030477 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.017707 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007931 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025603 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.007510 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025603 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025603 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022200 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.018371 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022200 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.021888 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.011957 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007484 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014213 |
|
|||
|
| 4 1 1 1 | 1 2 3 5 | 3 34 | 1653 | -0.006676 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009415 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.012602 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.018371 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.021888 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007503 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.006960 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006665 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007776 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014213 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022200 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.018371 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022200 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.021888 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007503 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009415 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.012602 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.018371 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.021888 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.011957 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007484 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.007776 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014213 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.006960 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006665 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014213 |
|
|||
|
| 2 3 3 3 | 1 3 2 2 | 15 52 | 1971 | 0.006676 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197249
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006612
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2596 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7404 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9575
|
|||
|
|
|||
|
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 | | 0.695304 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.695304 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 4 4 | 10 10 | 307 | -0.023519 |
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.009792 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.019764 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | 0.009792 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | 0.010524 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.010524 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.019613 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007537 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | 0.019764 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | -0.019613 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | -0.007537 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.014681 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.029794 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.017010 |
|
|||
|
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.006767 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.010345 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.019708 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.016510 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.013032 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009628 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.009881 |
|
|||
|
| 1 2 3 1 | 8 2 2 5 | 33 14 | 462 | -0.008154 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.017010 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | 0.016510 |
|
|||
|
| 3 1 1 2 | 2 2 5 1 | 14 17 | 542 | -0.008154 |
|
|||
|
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.006767 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | 0.013032 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | -0.014681 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | 0.010345 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | 0.009628 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | -0.029794 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | 0.019708 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | 0.009881 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.029657 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018147 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.024682 |
|
|||
|
| 1 1 3 2 | 8 2 2 1 | 33 17 | 561 | 0.026862 |
|
|||
|
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.013875 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.032216 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | 851 | -0.025318 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | 0.012020 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | -0.029657 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.032216 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.020200 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | 0.018147 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | 915 | -0.025318 |
|
|||
|
| 1 1 3 2 | 1 5 2 2 | 26 28 | 917 | -0.013565 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | 0.008694 |
|
|||
|
| 1 1 3 2 | 3 5 2 2 | 28 28 | 919 | -0.013379 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.012020 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.008694 |
|
|||
|
| 1 1 3 2 | 2 6 2 2 | 27 29 | 951 | 0.026454 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.009572 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | -0.020200 |
|
|||
|
| 1 1 3 2 | 1 7 2 2 | 26 30 | 983 | -0.013379 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | 0.009572 |
|
|||
|
| 1 1 3 2 | 3 7 2 2 | 28 30 | 985 | 0.007985 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | -0.024682 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.021664 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.031242 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.010875 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007062 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.015272 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.008696 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013435 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.017545 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.019771 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.008458 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | 1591 | 0.006733 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.007824 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.018637 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | 1530 | 0.007497 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | 1842 | 0.007497 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | -0.021664 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | -0.019771 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | -0.008458 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | 0.008696 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | -0.013435 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | 0.017545 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | -0.031242 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | -0.010875 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | 0.007062 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | -0.007824 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | 0.018637 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | 1903 | 0.006733 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | 0.015272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9961
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197241
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006622
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.3306 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4704 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5296 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2075
|
|||
|
|
|||
|
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 | | 0.694827 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.694827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033050 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033050 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033050 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197454
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031809
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.8078533833 21.9828087985
|
|||
|
2 0.8436906577 22.9579906406
|
|||
|
3 0.8914014731 24.2562679686
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.025988948565669
|
|||
|
@@ 4 2 -458.990151674190827
|
|||
|
@@ 4 3 -458.942440858819850
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3901 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0942 % / 0.5157 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7656
|
|||
|
|
|||
|
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 | | 0.699807 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699807 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003250 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.009920 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003250 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005321 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004637 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005321 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010060 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003838 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004637 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.009920 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010060 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003838 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004564 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.009703 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005433 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007664 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006533 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005282 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015141 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003508 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003394 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006199 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003926 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007452 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004449 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004456 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010361 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007203 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004626 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.003950 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005263 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005282 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015141 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003394 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004456 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010361 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004564 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003508 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007203 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.009703 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006199 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005433 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003926 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004626 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007664 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007452 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.003950 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006533 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005263 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004449 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006762 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004063 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004721 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005092 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.007407 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003325 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.015089 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006762 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.007407 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009056 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.003962 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003325 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003483 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004063 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011581 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.015089 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009056 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008703 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003483 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.012642 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004721 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.003962 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009497 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.012642 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005092 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003887 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004378 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011293 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.011624 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003840 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003498 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004387 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.003860 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004426 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.005878 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007073 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009225 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005632 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004588 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004808 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006216 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003469 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003463 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.006981 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003338 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003381 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003247 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004494 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005462 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003381 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003247 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004494 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003887 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004378 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011293 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005632 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004588 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004426 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.005878 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007073 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009225 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.011624 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003840 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003498 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005462 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004387 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003463 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.006981 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003338 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004808 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006216 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003469 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.003860 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9925
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199389
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9580 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1555 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1259 % / 0.7186 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8358
|
|||
|
|
|||
|
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 | | 0.700915 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700915 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.018413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199154
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4904 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0659 % / 0.4437 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9722
|
|||
|
|
|||
|
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 | | 0.696962 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.696963 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017065 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199490
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014278
|
|||
|
|
|||
|
|
|||
|
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 : -459.8338423318749619
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -459.8359124768658717
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -459.8360399297901040
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -459.8360595481572659
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -459.8360593865426722
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -459.8360594933560037
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -459.8360594867280042
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -459.836059486728
|
|||
|
Final 2-norm of the CC vector function: 1.09974385D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.6668248704
|
|||
|
|
|||
|
Total RSTAR energy: -459.8338423319
|
|||
|
|
|||
|
Total CC3 energy: -459.8360594867
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.844198
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6012433516 16.3606638431
|
|||
|
2 0.8093738638 22.0241831779
|
|||
|
3 0.8419999054 22.9119829304
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.234816135163214
|
|||
|
@@ 1 2 -459.026685622906427
|
|||
|
@@ 1 3 -458.994059581336614
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7060 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2296
|
|||
|
|
|||
|
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 | | 0.969818 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.090262 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054728 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068430 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054728 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194634
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0242 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5157 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6152
|
|||
|
|
|||
|
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 | | 0.890422 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.213968 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.213968 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.076503 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042642 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042642 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047566 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046033 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046033 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047566 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046033 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9523
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195464
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2445 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9406
|
|||
|
|
|||
|
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 | | 0.695163 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.695163 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.042100 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.042100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197225
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033199
|
|||
|
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= 0.842000
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.601244 16.360672
|
|||
|
2 0.809375 22.024213
|
|||
|
3 0.842002 22.912033
|
|||
|
|
|||
|
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 -458.994057753679328
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7060 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2940 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2296
|
|||
|
|
|||
|
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 | | 0.969818 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.090262 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054728 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068430 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054728 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068430 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194634
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046017
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0242 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5157 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4843 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6152
|
|||
|
|
|||
|
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 | | 0.890422 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.213969 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.213969 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.076503 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042642 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042642 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047566 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046033 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046033 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047566 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046033 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046033 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9523
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195464
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2445 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9406
|
|||
|
|
|||
|
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 | | 0.695163 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.695163 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.042100 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | 0.042100 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9849
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197225
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033199
|
|||
|
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= 0.809375
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.601263 16.361191
|
|||
|
2 0.809396 22.024774
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.026663911523542
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7129 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2871 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2325
|
|||
|
|
|||
|
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 | | 0.969854 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.090199 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054671 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068385 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054671 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9819
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194641
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045987
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0248 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5188 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4812 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6169
|
|||
|
|
|||
|
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 | | 0.890443 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.213959 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.213959 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | 629 | -0.076476 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | 1024 | -0.042624 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | 1309 | -0.042624 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | 1692 | -0.047547 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | 1754 | -0.046017 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | 1931 | 0.046017 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | 2304 | -0.047547 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | 2307 | 0.046017 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | 2372 | 0.046017 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9523
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195467
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042338
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.601263
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.601363 16.363916
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.601363
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.601363 16.363916
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.234696617623058
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3639 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7564 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2436 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2510
|
|||
|
|
|||
|
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 | | 0.970076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.089872 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | 979 | -0.054334 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | 1023 | -0.068103 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | 1258 | -0.054334 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | 1308 | -0.068103 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9820
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194686
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045798
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.768090
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5851434338 15.9225627949
|
|||
|
2 0.7194050449 19.5760070796
|
|||
|
3 0.7667270270 20.8637037148
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.250916052933803
|
|||
|
@@ 1 2 -459.116654441819492
|
|||
|
@@ 1 3 -459.069332459767679
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5829 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2464 % / 1.1708 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3405
|
|||
|
|
|||
|
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 | | 0.977582 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037688 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027770 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033286 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027770 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198578
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023809
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5760 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2404 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1078 % / 0.6517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4305
|
|||
|
|
|||
|
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 | | 0.898791 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.238259 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.238258 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.018343 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020021 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020946 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018578 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020946 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199239
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8637 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5061 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1153 % / 0.3787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1937
|
|||
|
|
|||
|
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 | | 0.319874 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.646816 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.646817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005328 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.008383 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.005155 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002850 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002921 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.004145 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.008143 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003213 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002977 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005919 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003409 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005027 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.005049 |
|
|||
|
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002895 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003595 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003981 |
|
|||
|
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003148 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.002911 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005996 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.006063 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.007347 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006352 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.010225 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.005074 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006102 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.005521 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003851 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003841 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006367 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004681 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005919 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003409 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005027 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.005049 |
|
|||
|
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002895 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003595 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003981 |
|
|||
|
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003148 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.002911 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005996 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.006063 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.007347 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006352 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.010225 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.005074 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006102 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.005521 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003851 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003841 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006367 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004681 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003760 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012452 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004100 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004100 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006964 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003760 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003261 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008314 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005368 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008925 |
|
|||
|
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003259 |
|
|||
|
| 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.002976 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008900 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004738 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012848 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005595 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005277 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007342 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.003880 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009768 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004471 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005677 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.007893 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005197 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003379 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003981 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012848 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003851 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009768 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003841 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003379 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003449 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003398 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.005490 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004165 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003398 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.005490 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011261 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004165 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003261 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008314 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005368 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008925 |
|
|||
|
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003259 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003981 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012848 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003851 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009768 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003841 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003379 |
|
|||
|
| 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.002976 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008900 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004738 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012848 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005595 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005277 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007342 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.003880 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009768 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004471 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005677 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.007893 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005197 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003379 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003398 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.005490 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004165 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003449 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003398 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.005490 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004165 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199505
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002811
|
|||
|
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= 0.766727
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.585143 15.922540
|
|||
|
2 0.719405 19.576015
|
|||
|
3 0.766728 20.863719
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.069331901043654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9225 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5829 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2464 % / 1.1708 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3405
|
|||
|
|
|||
|
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 | | 0.977582 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037688 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027770 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033286 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027770 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033286 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198578
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023809
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5760 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2404 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1078 % / 0.6517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4305
|
|||
|
|
|||
|
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 | | 0.898793 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.238256 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.238255 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.018344 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020021 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020946 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018578 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020946 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199239
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.8637 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5061 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1153 % / 0.3787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.1937
|
|||
|
|
|||
|
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 | | 0.319871 |
|
|||
|
| 2 2 | 1 2 | 44 | | 0.646817 |
|
|||
|
| 3 3 | 1 2 | 50 | | 0.646818 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.005328 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.008383 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 35 26 | (-) 621 | 0.005155 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 35 27 | (-) 622 | 0.002850 |
|
|||
|
| 1 1 1 1 | 4 4 5 4 | 36 28 | (-) 658 | -0.002921 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.004145 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.008143 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 38 34 | (-) 737 | -0.003213 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 38 35 | (-) 738 | -0.002977 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 44 25 | (+) 971 | 0.005919 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.003409 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (+) 1016 | 0.005027 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.005049 |
|
|||
|
| 2 1 2 1 | 1 3 2 4 | 44 27 | (+) 973 | 0.002895 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 45 27 | (-) 1017 | 0.003595 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 44 28 | (+) 974 | -0.003981 |
|
|||
|
| 2 1 2 1 | 1 5 2 4 | 44 29 | (+) 975 | 0.003148 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (+) 979 | 0.002911 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (+) 1023 | -0.005996 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.006063 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.007347 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (+) 1024 | 0.006352 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.010225 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (+) 981 | -0.005074 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 44 35 | (-) 981 | 0.006102 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 45 35 | (-) 1025 | -0.005521 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 44 36 | (+) 982 | 0.003851 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 45 36 | (+) 1026 | -0.003841 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 45 37 | (+) 1027 | -0.006367 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 45 38 | (+) 1028 | 0.004681 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 50 25 | (+) 1250 | 0.005919 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.003409 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (+) 1301 | 0.005027 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.005049 |
|
|||
|
| 3 1 3 1 | 1 3 2 4 | 50 27 | (+) 1252 | 0.002895 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 51 27 | (-) 1302 | 0.003595 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 50 28 | (+) 1253 | 0.003981 |
|
|||
|
| 3 1 3 1 | 1 5 2 4 | 50 29 | (+) 1254 | 0.003148 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (+) 1258 | 0.002911 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (+) 1308 | -0.005996 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.006063 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.007347 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (+) 1309 | 0.006352 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.010225 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (+) 1260 | -0.005074 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 50 35 | (-) 1260 | 0.006102 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 51 35 | (-) 1310 | -0.005521 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 50 36 | (+) 1261 | -0.003851 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 51 36 | (+) 1311 | 0.003841 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 51 37 | (+) 1312 | -0.006367 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 51 38 | (+) 1313 | 0.004681 |
|
|||
|
| 2 2 2 2 | 3 1 2 2 | 46 44 | (-) 1079 | 0.003760 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 50 44 | (+) 1269 | -0.012452 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 51 44 | (+) 1319 | -0.004100 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 50 45 | (+) 1270 | -0.004100 |
|
|||
|
| 3 2 3 2 | 2 2 2 2 | 51 45 | (+) 1320 | 0.006964 |
|
|||
|
| 3 3 3 3 | 3 1 2 2 | 52 50 | (-) 1376 | 0.003760 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 11 10 | (-) 1443 | 0.003261 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 14 10 | (-) 1479 | 0.008314 |
|
|||
|
| 2 2 1 1 | 1 2 5 4 | 13 11 | (-) 1467 | -0.005368 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 14 13 | (-) 1482 | -0.008925 |
|
|||
|
| 2 2 1 1 | 3 1 5 5 | 15 13 | (-) 1496 | -0.003259 |
|
|||
|
| 1 2 2 1 | 1 1 2 4 | 24 10 | (-) 1664 | 0.002976 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 25 10 | (-) 1688 | -0.008900 |
|
|||
|
| 1 2 2 1 | 3 1 2 4 | 26 10 | (-) 1713 | -0.004738 |
|
|||
|
| 1 2 2 1 | 4 1 2 4 | 27 10 | (-) 1739 | 0.012848 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 28 10 | (-) 1766 | 0.005595 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 25 11 | (-) 1689 | -0.005277 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 25 13 | (-) 1691 | 0.007342 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 26 13 | (-) 1716 | 0.003880 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 27 13 | (-) 1742 | -0.009768 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 29 13 | (-) 1797 | 0.004471 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | -0.005677 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 25 14 | (-) 1692 | 0.007893 |
|
|||
|
| 1 2 2 1 | 5 2 2 5 | 28 14 | (-) 1770 | -0.005197 |
|
|||
|
| 1 2 2 1 | 4 3 2 5 | 27 15 | (-) 1744 | 0.003379 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (+) 1916 | -0.003981 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 33 10 | (-) 1916 | -0.012848 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (+) 1919 | 0.003851 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 33 13 | (-) 1919 | 0.009768 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 33 14 | (+) 1920 | -0.003841 |
|
|||
|
| 4 2 3 1 | 1 3 2 5 | 33 15 | (-) 1921 | -0.003379 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 25 24 | (-) 1702 | -0.003449 |
|
|||
|
| 1 1 2 2 | 4 1 2 2 | 27 24 | (-) 1753 | 0.003398 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 27 25 | (-) 1754 | -0.005490 |
|
|||
|
| 1 1 2 2 | 5 4 2 2 | 28 27 | (-) 1783 | -0.004165 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.003398 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 33 25 | (-) 1931 | 0.005490 |
|
|||
|
| 4 1 3 2 | 1 4 2 2 | 33 27 | (+) 1933 | -0.011261 |
|
|||
|
| 4 1 3 2 | 1 5 2 2 | 33 28 | (-) 1934 | -0.004165 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 11 10 | (-) 2004 | 0.003261 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 14 10 | (-) 2040 | 0.008314 |
|
|||
|
| 3 3 1 1 | 1 2 5 4 | 13 11 | (-) 2028 | -0.005368 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 14 13 | (-) 2043 | -0.008925 |
|
|||
|
| 3 3 1 1 | 3 1 5 5 | 15 13 | (-) 2057 | -0.003259 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (+) 2085 | -0.003981 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 17 10 | (-) 2085 | -0.012848 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (+) 2088 | 0.003851 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 17 13 | (-) 2088 | 0.009768 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 17 14 | (+) 2089 | -0.003841 |
|
|||
|
| 4 3 2 1 | 1 3 2 5 | 17 15 | (-) 2090 | -0.003379 |
|
|||
|
| 1 3 3 1 | 1 1 2 4 | 26 10 | (-) 2274 | 0.002976 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 27 10 | (-) 2300 | -0.008900 |
|
|||
|
| 1 3 3 1 | 3 1 2 4 | 28 10 | (-) 2327 | -0.004738 |
|
|||
|
| 1 3 3 1 | 4 1 2 4 | 29 10 | (-) 2355 | -0.012848 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 30 10 | (-) 2384 | 0.005595 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 27 11 | (-) 2301 | -0.005277 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 27 13 | (-) 2303 | 0.007342 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 28 13 | (-) 2330 | 0.003880 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 29 13 | (-) 2358 | 0.009768 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 31 13 | (-) 2417 | 0.004471 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | -0.005677 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 27 14 | (-) 2304 | 0.007893 |
|
|||
|
| 1 3 3 1 | 5 2 2 5 | 30 14 | (-) 2388 | -0.005197 |
|
|||
|
| 1 3 3 1 | 4 3 2 5 | 29 15 | (-) 2360 | -0.003379 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.003398 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 27 17 | (-) 2307 | -0.005490 |
|
|||
|
| 1 4 3 2 | 5 1 2 2 | 30 17 | (-) 2391 | 0.004165 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 27 26 | (-) 2316 | -0.003449 |
|
|||
|
| 1 1 3 3 | 4 1 2 2 | 29 26 | (-) 2371 | -0.003398 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 29 27 | (-) 2372 | 0.005490 |
|
|||
|
| 1 1 3 3 | 5 4 2 2 | 30 29 | (-) 2403 | 0.004165 |
|
|||
|
| 4 4 1 1 | 1 1 5 4 | 5 4 | (-) 2514 | -0.002921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199505
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002811
|
|||
|
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= 0.719405
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.585160 15.923008
|
|||
|
2 0.719429 19.576658
|
|||
|
|
|||
|
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.116630508583455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9230 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5851 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2459 % / 1.1689 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3473
|
|||
|
|
|||
|
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 | | 0.977598 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037658 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027736 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033261 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027736 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9802
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198580
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023790
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.5767 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2411 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1078 % / 0.6512 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4354
|
|||
|
|
|||
|
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 | | 0.898805 |
|
|||
|
| 2 2 | 1 2 | 44 | | -0.238247 |
|
|||
|
| 3 3 | 1 2 | 50 | | -0.238247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | 0.018335 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.020012 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.020940 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 45 34 | (-) 1024 | -0.018570 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.020940 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 51 34 | (-) 1309 | -0.018570 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199240
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017423
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.585160
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.585213 15.924457
|
|||
|
|
|||
|
Converged root to diff. -0.000053 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.250846427971396
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5922 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2448 % / 1.1630 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3687
|
|||
|
|
|||
|
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 | | 0.977638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 35 33 | (-) 628 | -0.037563 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 44 33 | (-) 979 | -0.027630 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.033175 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 50 33 | (-) 1258 | -0.027630 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.033175 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198587
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023730
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.858699
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4177764533 11.3682755854
|
|||
|
2 0.6231216265 16.9560019885
|
|||
|
3 0.8573633638 23.3300439001
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.418283033399973
|
|||
|
@@ 2 2 -459.212937860218801
|
|||
|
@@ 2 3 -458.978696122921349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5470
|
|||
|
|
|||
|
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 | | 0.981398 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041391 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.073714 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039513 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054692 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196827
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3939 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1132
|
|||
|
|
|||
|
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 | | 0.972698 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041821 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.058679 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.035427 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034082 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197377
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3300 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7800
|
|||
|
|
|||
|
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 | | 0.966783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.060200 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044946 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.052948 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195762
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040954
|
|||
|
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= 0.857363
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.417777 11.368288
|
|||
|
2 0.623123 16.956033
|
|||
|
3 0.857364 23.330060
|
|||
|
|
|||
|
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 -458.978695517033771
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5470
|
|||
|
|
|||
|
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 | | 0.981398 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041391 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.073714 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039513 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054692 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044446 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196827
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3939 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1132
|
|||
|
|
|||
|
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 | | 0.972698 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041821 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.058679 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.035427 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034082 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197377
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7800
|
|||
|
|
|||
|
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 | | 0.966783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.060200 |
|
|||
|
| 2 2 1 2 | 3 1 5 1 | 15 41 | 1335 | 0.044946 |
|
|||
|
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | -0.052948 |
|
|||
|
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.044161 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195762
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040954
|
|||
|
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= 0.623123
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.417894 11.371468
|
|||
|
2 0.623319 16.961379
|
|||
|
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= 0.623319
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.417894 11.371466
|
|||
|
2 0.623319 16.961375
|
|||
|
|
|||
|
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 -459.212740418906549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8753 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5680
|
|||
|
|
|||
|
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 | | 0.981515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041189 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.073377 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039382 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054352 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044223 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196850
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035354
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9614 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1253
|
|||
|
|
|||
|
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 | | 0.972746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.041752 |
|
|||
|
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | -0.058517 |
|
|||
|
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.035326 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | 1378 | 0.034050 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | 1690 | -0.034050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032225
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.417894
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.417987 11.373992
|
|||
|
|
|||
|
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 -459.418072962630674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8924 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1076 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5838
|
|||
|
|
|||
|
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 | | 0.981602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | 1231 | -0.041043 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | -0.073124 |
|
|||
|
| 1 1 2 1 | 5 6 1 5 | 20 38 | 1241 | -0.039291 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | 1246 | -0.054099 |
|
|||
|
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.044054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035257
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.830171
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4041098431 10.9963882046
|
|||
|
2 0.5716747398 15.5560609876
|
|||
|
3 0.8291653228 22.5627361731
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.431949643592475
|
|||
|
@@ 2 2 -459.264384746935548
|
|||
|
@@ 2 3 -459.006894163899290
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0992 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1950 % / 0.7058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4888
|
|||
|
|
|||
|
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 | | 0.988372 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020850 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032801 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.021007 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199097
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018982
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4589 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0754 % / 0.4656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5579
|
|||
|
|
|||
|
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 | | 0.973522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015102 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.019106 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017697 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199458
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5627 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1505 % / 0.8683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8565
|
|||
|
|
|||
|
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 | | 0.968710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198979
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020188
|
|||
|
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= 0.829165
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.404110 10.996385
|
|||
|
2 0.571675 15.556077
|
|||
|
3 0.829165 22.562737
|
|||
|
|
|||
|
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 -459.006894135853997
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0992 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1950 % / 0.7058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4888
|
|||
|
|
|||
|
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 | | 0.988372 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020850 |
|
|||
|
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032801 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.021007 |
|
|||
|
| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199097
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018982
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4589 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0754 % / 0.4656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5579
|
|||
|
|
|||
|
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 | | 0.973522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015102 |
|
|||
|
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.019106 |
|
|||
|
| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017697 |
|
|||
|
| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199458
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5627 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1505 % / 0.8683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8565
|
|||
|
|
|||
|
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 | | 0.968710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.033335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198979
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020188
|
|||
|
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= 0.571675
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.404225 10.999530
|
|||
|
2 0.571862 15.561166
|
|||
|
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= 0.571862
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.404225 10.999531
|
|||
|
2 0.571862 15.561163
|
|||
|
|
|||
|
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 -459.264197248955554
|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
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|
-------------------------------------------------------------
|
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|
Excitation Energy : 10.9995 eV
|
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|
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|
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|
CC_PRAM:Overall Contribution of the Different Components
|
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|
--------------------------------------------------------
|
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|||
|
|
|||
|
|
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|
Single Excitation Contribution : 99.1064 %
|
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|
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|
Double Excitation Contribution (+/-): 0.1934 % / 0.7002 %
|
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|
|||
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||T1||/||T2|| : 10.5312
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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|
| 1 2 | 1 2 | 24 | | 0.988407 |
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+-----------------------------------------------------------------------------+
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| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020742 |
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| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032639 |
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| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020846 |
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| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027656 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9898
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Printed all single excitations greater than 0.199104
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Printed all double excitations greater than 0.018906
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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Excitation Energy : 15.5612 eV
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CC_PRAM:Overall Contribution of the Different Components
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|
--------------------------------------------------------
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|
Single Excitation Contribution : 99.4609 %
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Double Excitation Contribution (+/-): 0.0752 % / 0.4640 %
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||T1||/||T2|| : 13.5827
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Norm of Total Amplitude Vector : 1.0000
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|
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 1 2 | 2 2 | 25 | | 0.973528 |
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+-----------------------------------------------------------------------------+
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| 2 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015081 |
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| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | 0.019062 |
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| 1 2 2 2 | 2 2 2 1 | 25 42 | (-) 1378 | 0.017678 |
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| 2 3 1 3 | 1 3 3 2 | 7 52 | (-) 1690 | -0.017678 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9742
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Printed all single excitations greater than 0.199460
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Printed all double excitations greater than 0.014685
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Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
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Start vector is a CC3 RE vector
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CC3 excitation energies with Omega= 0.404225
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=====================================================
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(conversion factor used: 1 au = 27.2113957 eV)
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Excitation no. Hartree eV
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-------------- ------- --
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1 0.404294 11.001409
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Converged root to diff. -0.000069 for root 1 in 2 iterations
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Total excited state energies for states of symmetry/spin 2 3
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Excitation no. Energy (Hartree)
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-------------------------------------
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@@@ 2 1 -459.431765120483988
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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Excitation Energy : 11.0014 eV
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|
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CC_PRAM:Overall Contribution of the Different Components
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|
--------------------------------------------------------
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Single Excitation Contribution : 99.1103 %
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Double Excitation Contribution (+/-): 0.1925 % / 0.6972 %
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||T1||/||T2|| : 10.5543
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 1 2 | 1 2 | 24 | | 0.988430 |
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+-----------------------------------------------------------------------------+
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| 2 1 1 1 | 1 6 4 5 | 10 38 | (-) 1231 | 0.020683 |
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| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.032555 |
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| 1 1 2 1 | 2 6 2 5 | 25 38 | (+) 1246 | -0.020767 |
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| 1 1 2 1 | 2 6 2 5 | 25 38 | (-) 1246 | 0.027566 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9898
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Printed all single excitations greater than 0.199108
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Printed all double excitations greater than 0.018865
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*******************************************************************************
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--------------------------
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Symmetry class Nr.: 3
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Multiplicity : 1
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--------------------------
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Length of Excitation vectors in this class is: 2310
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Converging for 3 roots.
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Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
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Start vector is a CCSD RE vector
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Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
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Start vector is a CCSD RE vector
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Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
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Start vector is a CCSD RE vector
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SYMMETRY CLASS NR. 3
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MULTIPLICITY 1
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CC3 excitation energies with Omega= 0.858699
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=====================================================
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(conversion factor used: 1 au = 27.2113957 eV)
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Excitation no. Hartree eV
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-------------- ------- --
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1 0.4177764533 11.3682755854
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2 0.6231216265 16.9560019885
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3 0.8573633638 23.3300439001
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Total excited state energies for states of symmetry/spin 3 1
|
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Excitation no. Energy (Hartree)
|
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-------------------------------------
|
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@@ 3 1 -459.418283033399973
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@@ 3 2 -459.212937860218801
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@@ 3 3 -458.978696122921349
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
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-------------------------------------------------------------
|
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Excitation Energy : 11.3683 eV
|
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|
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|
|||
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CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
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|
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Single Excitation Contribution : 96.8523 %
|
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|
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Double Excitation Contribution : 3.1477 %
|
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||T1||/||T2|| : 5.5470
|
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|
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Norm of Total Amplitude Vector : 1.0000
|
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|
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|
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
|
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
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+=============================================================================+
|
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| 1 3 | 1 2 | 26 | | 0.981398 |
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+-----------------------------------------------------------------------------+
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| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044446 |
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| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041391 |
|
|||
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| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054692 |
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| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.073714 |
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| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039513 |
|
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+=============================================================================+
|
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|
|||
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|
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|
Norm of Printed Amplitude Vector : 0.9883
|
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|
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Printed all single excitations greater than 0.196827
|
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|
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Printed all double excitations greater than 0.035483
|
|||
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|
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
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|
|||
|
Excitation Energy : 16.9560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3939 %
|
|||
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|
|||
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Double Excitation Contribution : 2.6061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1132
|
|||
|
|
|||
|
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 | | 0.972698 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034082 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041821 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.058679 |
|
|||
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| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.035427 |
|
|||
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| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197377
|
|||
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|
|||
|
Printed all double excitations greater than 0.032287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3300 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7800
|
|||
|
|
|||
|
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 | | 0.966783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
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| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.052948 |
|
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| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044161 |
|
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| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.060200 |
|
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| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.044946 |
|
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|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195762
|
|||
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|
|||
|
Printed all double excitations greater than 0.040954
|
|||
|
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= 0.857363
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
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Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
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|
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|
1 0.417777 11.368288
|
|||
|
2 0.623123 16.956033
|
|||
|
3 0.857364 23.330060
|
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|
|||
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Converged root to diff. -0.000001 for root 3 in 2 iterations
|
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|
|||
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|
|||
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|
|||
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Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -458.978695517033771
|
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|
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|
|||
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8523 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1477 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5470
|
|||
|
|
|||
|
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 | | 0.981398 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044446 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041391 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054692 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.073714 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196827
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035483
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9560 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3939 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6061 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1132
|
|||
|
|
|||
|
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 | | 0.972698 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034082 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041821 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.058679 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.035427 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197377
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032287
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.3301 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8069 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1931 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7800
|
|||
|
|
|||
|
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 | | 0.966783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | -0.052948 |
|
|||
|
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.044161 |
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | 1438 | 0.060200 |
|
|||
|
| 1 2 3 2 | 3 1 1 2 | 20 44 | 1439 | 0.044946 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9721
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195762
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040954
|
|||
|
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= 0.623123
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.417894 11.371468
|
|||
|
2 0.623319 16.961379
|
|||
|
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= 0.623319
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.417894 11.371466
|
|||
|
2 0.623319 16.961375
|
|||
|
|
|||
|
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 -459.212740418906549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3715 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8753 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5680
|
|||
|
|
|||
|
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 | | 0.981515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044223 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041189 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054352 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.073377 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039382 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196850
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035354
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9614 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4039 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5961 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1253
|
|||
|
|
|||
|
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 | | 0.972746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | 858 | -0.034050 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.041752 |
|
|||
|
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | -0.058517 |
|
|||
|
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.035326 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | 1482 | -0.034050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032225
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.417894
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.417987 11.373992
|
|||
|
|
|||
|
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 -459.418072962630674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8924 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1076 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5838
|
|||
|
|
|||
|
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 | | 0.981602 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.044054 |
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | 1335 | -0.041043 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | 1344 | -0.054099 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | -0.073124 |
|
|||
|
| 1 2 3 2 | 6 1 2 1 | 31 41 | 1351 | -0.039291 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9884
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196868
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035257
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.830171
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4041098431 10.9963882046
|
|||
|
2 0.5716747398 15.5560609876
|
|||
|
3 0.8291653228 22.5627361731
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.431949643592475
|
|||
|
@@ 3 2 -459.264384746935548
|
|||
|
@@ 3 3 -459.006894163899290
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0992 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1950 % / 0.7058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4888
|
|||
|
|
|||
|
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 | | 0.988372 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020850 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027836 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032801 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.021007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199097
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018982
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4589 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0754 % / 0.4656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5579
|
|||
|
|
|||
|
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 | | 0.973522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015102 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017697 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.019106 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199458
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5627 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1505 % / 0.8683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8565
|
|||
|
|
|||
|
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 | | 0.968710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.033335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198979
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020188
|
|||
|
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= 0.829165
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.404110 10.996385
|
|||
|
2 0.571675 15.556077
|
|||
|
3 0.829165 22.562737
|
|||
|
|
|||
|
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 -459.006894135853997
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0992 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1950 % / 0.7058 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4888
|
|||
|
|
|||
|
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 | | 0.988372 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020850 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027836 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032801 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.021007 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199097
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018982
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5561 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4589 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0754 % / 0.4656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5579
|
|||
|
|
|||
|
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 | | 0.973522 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015102 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017697 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.019106 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9741
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199458
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014712
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5627 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1505 % / 0.8683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8565
|
|||
|
|
|||
|
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 | | 0.968710 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 2 1 1 2 | 19 44 | (-) 1438 | -0.033335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198979
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020188
|
|||
|
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= 0.571675
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.404225 10.999530
|
|||
|
2 0.571862 15.561166
|
|||
|
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= 0.571862
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.404225 10.999531
|
|||
|
2 0.571862 15.561163
|
|||
|
|
|||
|
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 -459.264197248955554
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9995 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1064 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1934 % / 0.7002 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5312
|
|||
|
|
|||
|
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 | | 0.988407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020742 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027656 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032639 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020846 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199104
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018906
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5612 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4609 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0752 % / 0.4640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5827
|
|||
|
|
|||
|
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 | | 0.973528 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 9 22 | (-) 702 | 0.015081 |
|
|||
|
| 1 1 3 1 | 8 2 2 4 | 33 26 | (-) 858 | -0.017678 |
|
|||
|
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | 0.019062 |
|
|||
|
| 1 2 3 2 | 5 2 2 2 | 30 45 | (-) 1482 | -0.017678 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9742
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199460
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014685
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.404225
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.404294 11.001409
|
|||
|
|
|||
|
Converged root to diff. -0.000069 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.431765120483988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1103 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1925 % / 0.6972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.5543
|
|||
|
|
|||
|
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 | | 0.988430 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 3 1 5 1 | 15 41 | (-) 1335 | 0.020683 |
|
|||
|
| 1 2 3 2 | 7 1 1 1 | 24 41 | (-) 1344 | 0.027566 |
|
|||
|
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.032555 |
|
|||
|
| 3 1 2 2 | 2 6 2 2 | 10 29 | (+) 2202 | 0.020767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199108
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018865
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.930882
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8404467150 22.8697184698
|
|||
|
2 0.8419186733 22.9097724920
|
|||
|
3 0.9289342122 25.2775857551
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -458.995612771731260
|
|||
|
@@ 4 2 -458.994140813454806
|
|||
|
@@ 4 3 -458.907125274487214
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8697 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0990 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9010 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7854
|
|||
|
|
|||
|
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 | | -0.692844 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.692844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007150 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021379 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007150 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011384 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011384 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022219 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007892 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021379 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022219 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007892 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016148 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031533 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031533 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011458 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021149 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021149 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015356 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009732 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011194 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031533 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021149 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015356 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016148 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011458 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009732 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031533 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021149 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011194 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031157 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018849 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007843 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026004 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018326 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031157 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031157 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018326 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018849 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008032 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018849 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007843 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007843 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031157 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018849 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007843 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026004 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008032 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026004 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026004 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022853 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019034 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022853 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022509 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012265 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007890 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014763 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009694 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013021 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019034 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022509 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007924 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007357 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007003 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008074 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014763 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022853 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019034 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022853 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022509 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007924 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009694 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013021 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019034 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022509 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012265 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007890 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008074 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014763 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007357 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007003 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9028 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5935
|
|||
|
|
|||
|
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 | | 0.693939 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.042394 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.042394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3613 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6387 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0743
|
|||
|
|
|||
|
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 | | 0.694140 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.694140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033634 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033634 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033634 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197344
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032488
|
|||
|
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= 0.928934
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.840448 22.869758
|
|||
|
2 0.841920 22.909821
|
|||
|
3 0.928936 25.277628
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -458.907123739088547
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8698 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0990 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9010 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7854
|
|||
|
|
|||
|
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 | | -0.692844 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.692844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007150 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021379 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007150 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011384 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011384 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022219 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007892 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021379 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022219 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007892 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016148 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031533 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031533 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011458 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021149 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021149 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015356 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009732 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011194 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031533 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021149 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015356 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016148 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011458 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009732 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031533 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021149 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011194 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031157 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018849 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007843 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.026004 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018326 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031157 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031157 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018326 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018849 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008032 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018849 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007843 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007843 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031157 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018849 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007843 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.026004 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008032 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.026004 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.026004 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022853 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019034 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022853 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022509 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012265 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007890 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014763 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009694 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013021 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019034 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022509 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007924 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007357 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.007003 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008074 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014763 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022853 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019034 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022853 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022509 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007924 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009694 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013021 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019034 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022509 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012265 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007890 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008074 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014763 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007357 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.007003 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014763 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006813
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9028 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0972 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5935
|
|||
|
|
|||
|
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 | | 0.693939 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693939 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.042394 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.042394 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196878
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 25.2776 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3613 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6387 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0743
|
|||
|
|
|||
|
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 | | 0.694140 |
|
|||
|
| 3 2 | 2 2 | 10 | | -0.694140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 2 2 2 4 | 27 11 | 357 | -0.033634 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.033634 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.033634 |
|
|||
|
| 3 1 1 2 | 2 6 4 2 | 11 29 | 935 | -0.033634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197344
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032488
|
|||
|
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= 0.841920
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.840516 22.871609
|
|||
|
2 0.842002 22.912048
|
|||
|
|
|||
|
Converged root to diff. -0.000082 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -458.994057195260211
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8716 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1038 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8962 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7903
|
|||
|
|
|||
|
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 | | -0.692865 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.692865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007148 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021372 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007148 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011372 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011372 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022206 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007892 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021372 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022206 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007892 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016139 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031521 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031521 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011444 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021138 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021138 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015357 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009728 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011191 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031521 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021138 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015357 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016139 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011444 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009728 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031521 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021138 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011191 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031131 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018824 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007844 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025995 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018167 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031131 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031131 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018167 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018824 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008017 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018824 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007844 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007844 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031131 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018824 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007844 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025995 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008017 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025995 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025995 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022838 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019019 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022838 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022491 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012259 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007882 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014754 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009675 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013013 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019019 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022491 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007915 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007331 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006999 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008069 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014754 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022838 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019019 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022838 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022491 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007915 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009675 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013013 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019019 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022491 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012259 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007882 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008069 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014754 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007331 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006999 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014754 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197083
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9162 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0838 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6060
|
|||
|
|
|||
|
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 | | 0.693986 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.693986 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | -0.042032 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.042032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196892
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035122
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.840516
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.840517 22.871636
|
|||
|
|
|||
|
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 -458.995542297495433
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.8716 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1038 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8962 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7903
|
|||
|
|
|||
|
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 | | -0.692865 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.692865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | 308 | 0.007148 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | 311 | 0.021372 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | 340 | -0.007148 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | 343 | -0.011372 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | 407 | 0.011372 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | 410 | -0.022206 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | 411 | -0.007892 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | 439 | -0.021372 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | 442 | 0.022206 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | 475 | 0.007892 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | 322 | -0.016139 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | 324 | 0.031521 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | -0.031521 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | 421 | 0.011444 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | 423 | -0.021138 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | 429 | 0.021138 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | 453 | 0.015357 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | 455 | 0.009728 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | 457 | 0.011191 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | 0.031521 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | 541 | -0.021138 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | 839 | -0.015357 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | 868 | 0.016139 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | 871 | -0.011444 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | 905 | -0.009728 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | 934 | 0.031521 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | 937 | -0.021138 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | 971 | -0.011191 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.031131 |
|
|||
|
| 1 1 3 2 | 8 2 1 1 | 25 17 | 553 | 0.018824 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | 554 | -0.007844 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | 556 | -0.025995 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | 850 | 0.018167 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | 852 | -0.031131 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.031131 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | 882 | -0.018167 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | 885 | 0.018824 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | 886 | -0.008017 |
|
|||
|
| 1 1 3 2 | 8 4 2 2 | 33 27 | 891 | -0.018824 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | 918 | -0.007844 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | 924 | 0.007844 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | 948 | -0.031131 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | 949 | 0.018824 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | 950 | -0.007844 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | 952 | -0.025995 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | 982 | 0.008017 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | 984 | -0.025995 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | 990 | 0.025995 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 13 | 1295 | -0.022838 |
|
|||
|
| 4 1 1 1 | 1 8 3 2 | 3 16 | 1347 | 0.019019 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | 1533 | 0.022838 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | 1549 | -0.022491 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | 1550 | -0.012259 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | 1583 | 0.007882 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | 1602 | 0.014754 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | 1539 | 0.009675 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | 1540 | -0.013013 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | 1541 | -0.019019 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | 1555 | -0.022491 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | 1556 | -0.007915 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | 1590 | 0.007331 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | 1592 | 0.006999 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | 1607 | -0.008069 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | 1608 | 0.014754 |
|
|||
|
| 2 1 3 1 | 2 4 1 2 | 13 12 | 1289 | 0.022838 |
|
|||
|
| 2 1 3 1 | 3 7 1 2 | 14 15 | 1341 | -0.019019 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | 1845 | 0.022838 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | 1861 | 0.022491 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | 1862 | 0.007915 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | 1851 | -0.009675 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | 1852 | 0.013013 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | 1853 | -0.019019 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | 1867 | 0.022491 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | 1868 | 0.012259 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | 1895 | -0.007882 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | 1913 | 0.008069 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | 1914 | -0.014754 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | 1902 | -0.007331 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | 1904 | -0.006999 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | 1920 | -0.014754 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9934
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197083
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006807
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.891401
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.8057818474 21.9264394403
|
|||
|
2 0.8416365201 22.9020947134
|
|||
|
3 0.8896534151 24.2087008913
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.030277639281223
|
|||
|
@@ 4 2 -458.994422966635511
|
|||
|
@@ 4 3 -458.946406071653200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9264 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3455 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0971 % / 0.5575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3199
|
|||
|
|
|||
|
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 | | 0.699555 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003352 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010134 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003352 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005528 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004650 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005528 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010343 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003813 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004650 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010134 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010343 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003813 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004728 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010062 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005597 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007808 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006705 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005190 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015386 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003614 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003463 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006543 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003999 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007652 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004435 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004378 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010531 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007770 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004833 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.004010 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005497 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005190 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015386 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003463 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004378 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010531 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004728 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003614 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007770 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010062 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006543 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005597 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003999 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004833 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007808 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007652 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.004010 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006705 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005497 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004435 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006947 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004106 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004731 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005182 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009495 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003925 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016121 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006947 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009495 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009582 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004362 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003925 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003599 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004106 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011694 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016121 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009582 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008920 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003599 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.013007 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004731 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004362 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009706 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.013007 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005182 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003936 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004367 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011563 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012029 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003928 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003502 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.004032 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004505 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006022 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007310 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009494 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005694 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004809 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004934 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003247 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006552 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003608 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003469 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007197 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003343 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003387 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003373 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004507 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005590 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003387 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003373 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004507 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003936 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004367 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011563 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005694 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004809 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004505 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006022 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007310 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009494 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012029 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003928 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003502 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005590 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003469 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007197 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003343 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004934 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003247 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006552 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003608 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199344
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003236
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0184 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1546 % / 0.8270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0436
|
|||
|
|
|||
|
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 | | 0.700279 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700279 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.024015 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023726 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.024015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199016
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4686 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0690 % / 0.4624 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6816
|
|||
|
|
|||
|
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 | | 0.696698 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.696698 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017303 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017303 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199468
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014579
|
|||
|
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= 0.889653
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.805783 21.926467
|
|||
|
2 0.841637 22.902119
|
|||
|
3 0.889654 24.208730
|
|||
|
|
|||
|
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 -458.946405010849105
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3455 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0971 % / 0.5575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3199
|
|||
|
|
|||
|
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 | | 0.699555 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003352 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010134 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003352 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005528 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004650 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005528 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010343 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003813 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004650 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010134 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010343 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003813 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004728 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010062 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005597 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007808 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006705 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005190 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015386 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003614 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003463 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006543 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003999 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007652 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004435 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004378 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010531 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007770 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004833 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.004010 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005497 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005190 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015386 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003463 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004378 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010531 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004728 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003614 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007770 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010062 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006543 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005597 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003999 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004833 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007808 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007652 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.004010 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006705 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005497 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004435 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006947 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004106 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004731 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005183 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009495 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003925 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016121 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006947 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009495 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009582 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004362 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003925 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003599 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004106 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011694 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016121 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009582 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008920 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003599 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.013007 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004731 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004362 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009706 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.013007 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005183 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003936 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004367 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011563 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012029 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003928 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003502 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.004032 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004505 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006022 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007310 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009494 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005694 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004809 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004934 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003247 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006552 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003608 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003469 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007197 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003343 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003387 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003373 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004507 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005590 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003387 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003373 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004507 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003936 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004367 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011563 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005694 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004809 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004505 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006022 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007310 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009494 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012029 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003928 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003502 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005590 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003469 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007197 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003343 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004934 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003247 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006552 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003608 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199344
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003236
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9021 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0184 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1546 % / 0.8270 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0436
|
|||
|
|
|||
|
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 | | 0.700279 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700279 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.024015 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023726 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.024015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199016
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 24.2087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4686 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0690 % / 0.4624 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6816
|
|||
|
|
|||
|
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 | | 0.696698 |
|
|||
|
| 3 2 | 2 2 | 10 | | 0.696698 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | 0.017303 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | -0.017303 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199468
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014579
|
|||
|
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= 0.841637
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.805810 21.927205
|
|||
|
2 0.841682 22.903343
|
|||
|
|
|||
|
Converged root to diff. -0.000045 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -458.994377100388192
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3455 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0971 % / 0.5575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3199
|
|||
|
|
|||
|
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 | | 0.699555 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003352 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010134 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003352 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005528 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004650 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005528 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010343 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003813 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004650 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010134 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010343 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003813 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004728 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010062 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005597 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007808 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006705 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005190 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015386 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003614 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003463 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006543 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003999 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007652 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004435 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004378 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010531 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007770 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004833 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.004010 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005497 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005190 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015386 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003463 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004378 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010531 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004728 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003614 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007770 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010062 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006543 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005597 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003999 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004833 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007808 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007652 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.004010 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006705 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005497 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004435 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006947 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004106 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004731 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005183 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009495 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003925 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016121 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006947 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009495 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009582 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004362 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003925 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003599 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004106 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011694 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016121 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009582 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008920 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003599 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.013007 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004731 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004362 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009706 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.013007 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005183 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003936 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004367 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011563 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012029 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003928 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003502 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004556 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.004032 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004505 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006022 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007310 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009494 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005694 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004809 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004934 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003247 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006552 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003608 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003469 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007197 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003343 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003387 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003373 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004507 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005590 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003387 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003373 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004507 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003936 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004367 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011563 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005694 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004809 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004505 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006022 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007310 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009494 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012029 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003928 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003502 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005590 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004556 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003469 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007197 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003343 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004934 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003247 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006552 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003608 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199344
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003236
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9033 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0220 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1538 % / 0.8242 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.0622
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 15 | | 0.700291 |
|
|||
|
| 3 2 | 1 2 | 9 | | -0.700291 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.023861 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.023587 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.023861 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199020
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019779
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.805810
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.805851 21.928313
|
|||
|
|
|||
|
Converged root to diff. -0.000041 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.030208774273319
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.9283 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3465 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0969 % / 0.5565 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3302
|
|||
|
|
|||
|
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 | | 0.699560 |
|
|||
|
| 3 2 | 1 2 | 9 | | 0.699560 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 11 10 | (-) 308 | -0.003351 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.010126 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 10 11 | (-) 340 | 0.003351 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.005522 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.004649 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.005522 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 14 13 | (-) 410 | 0.010334 |
|
|||
|
| 3 2 1 1 | 3 1 5 5 | 15 13 | (-) 411 | 0.003813 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.004649 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010126 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 13 14 | (-) 442 | -0.010334 |
|
|||
|
| 3 2 1 1 | 1 3 5 5 | 13 15 | (-) 475 | -0.003813 |
|
|||
|
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.004722 |
|
|||
|
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.010049 |
|
|||
|
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005593 |
|
|||
|
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.007802 |
|
|||
|
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.006702 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.005191 |
|
|||
|
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.015378 |
|
|||
|
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | 0.003613 |
|
|||
|
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.003462 |
|
|||
|
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.006535 |
|
|||
|
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.003997 |
|
|||
|
| 1 2 3 1 | 2 1 2 5 | 27 13 | (-) 423 | 0.007645 |
|
|||
|
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.004436 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (+) 429 | 0.004376 |
|
|||
|
| 1 2 3 1 | 8 1 2 5 | 33 13 | (-) 429 | -0.010525 |
|
|||
|
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.007756 |
|
|||
|
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.004828 |
|
|||
|
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | -0.004009 |
|
|||
|
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.005492 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | -0.005191 |
|
|||
|
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | -0.015378 |
|
|||
|
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.003462 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (+) 541 | 0.004376 |
|
|||
|
| 3 1 1 2 | 1 2 5 1 | 13 17 | (-) 541 | 0.010525 |
|
|||
|
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.004722 |
|
|||
|
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.003613 |
|
|||
|
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.007756 |
|
|||
|
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.010049 |
|
|||
|
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | 0.006535 |
|
|||
|
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | -0.005593 |
|
|||
|
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | 0.003997 |
|
|||
|
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | -0.004828 |
|
|||
|
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.007802 |
|
|||
|
| 3 1 1 2 | 1 6 5 2 | 13 29 | (-) 937 | 0.007645 |
|
|||
|
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | -0.004009 |
|
|||
|
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.006702 |
|
|||
|
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.005492 |
|
|||
|
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | 0.004436 |
|
|||
|
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | -0.006943 |
|
|||
|
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.004102 |
|
|||
|
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.004730 |
|
|||
|
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.005180 |
|
|||
|
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.009466 |
|
|||
|
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | 0.003916 |
|
|||
|
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | -0.016096 |
|
|||
|
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.006943 |
|
|||
|
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.009466 |
|
|||
|
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.009574 |
|
|||
|
| 1 1 3 2 | 3 4 2 2 | 28 27 | (-) 886 | -0.004357 |
|
|||
|
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.003916 |
|
|||
|
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003595 |
|
|||
|
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.004102 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.011689 |
|
|||
|
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | -0.016096 |
|
|||
|
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.009574 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | -0.008912 |
|
|||
|
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003595 |
|
|||
|
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.013000 |
|
|||
|
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.004730 |
|
|||
|
| 1 1 3 2 | 8 7 1 2 | 25 30 | (-) 982 | 0.004357 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (+) 984 | 0.009699 |
|
|||
|
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.013000 |
|
|||
|
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.005180 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | 0.003933 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.004365 |
|
|||
|
| 4 1 1 1 | 1 3 2 4 | 2 27 | (-) 1533 | -0.011556 |
|
|||
|
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.012021 |
|
|||
|
| 4 1 1 1 | 1 4 2 4 | 2 28 | (-) 1550 | 0.003925 |
|
|||
|
| 4 1 1 1 | 1 4 3 4 | 3 28 | (-) 1551 | -0.003502 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 30 | (-) 1583 | -0.004553 |
|
|||
|
| 4 1 1 1 | 1 7 3 4 | 3 31 | (-) 1602 | -0.004028 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 8 27 | (-) 1539 | -0.004498 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | -0.006017 |
|
|||
|
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | 0.007306 |
|
|||
|
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.009489 |
|
|||
|
| 3 1 2 1 | 2 4 1 4 | 7 28 | (-) 1555 | 0.005691 |
|
|||
|
| 3 1 2 1 | 3 4 1 4 | 8 28 | (-) 1556 | 0.004805 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.004930 |
|
|||
|
| 3 1 2 1 | 3 6 1 4 | 8 30 | (-) 1590 | -0.003244 |
|
|||
|
| 3 1 2 1 | 1 6 2 4 | 9 30 | (+) 1591 | 0.006544 |
|
|||
|
| 3 1 2 1 | 2 6 2 4 | 10 30 | (-) 1592 | -0.003607 |
|
|||
|
| 3 1 2 1 | 3 7 1 4 | 8 31 | (-) 1607 | 0.003468 |
|
|||
|
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.007193 |
|
|||
|
| 3 1 2 1 | 1 2 2 5 | 9 34 | (-) 1659 | 0.003344 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (+) 1530 | 0.003382 |
|
|||
|
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.003369 |
|
|||
|
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.004505 |
|
|||
|
| 2 1 3 1 | 1 6 1 4 | 12 30 | (+) 1594 | -0.005586 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (+) 1842 | 0.003382 |
|
|||
|
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003369 |
|
|||
|
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | 0.004505 |
|
|||
|
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003933 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.004365 |
|
|||
|
| 3 2 2 2 | 3 2 1 2 | 8 45 | (-) 1845 | 0.011556 |
|
|||
|
| 3 2 2 2 | 2 3 1 2 | 7 46 | (-) 1861 | 0.005691 |
|
|||
|
| 3 2 2 2 | 3 3 1 2 | 8 46 | (-) 1862 | 0.004805 |
|
|||
|
| 2 2 3 2 | 3 2 1 2 | 14 45 | (-) 1851 | -0.004498 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.006017 |
|
|||
|
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.007306 |
|
|||
|
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.009489 |
|
|||
|
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.012021 |
|
|||
|
| 2 2 3 2 | 3 3 1 2 | 14 46 | (-) 1868 | 0.003925 |
|
|||
|
| 2 2 3 2 | 1 3 2 2 | 15 46 | (-) 1869 | -0.003502 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 49 | (+) 1906 | -0.005586 |
|
|||
|
| 3 3 2 3 | 2 2 1 1 | 7 48 | (-) 1895 | -0.004553 |
|
|||
|
| 3 3 2 3 | 3 3 1 1 | 8 49 | (-) 1913 | 0.003468 |
|
|||
|
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.007193 |
|
|||
|
| 3 3 2 3 | 1 3 2 2 | 9 52 | (-) 1965 | 0.003344 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | -0.004930 |
|
|||
|
| 2 3 3 3 | 3 2 1 1 | 14 48 | (-) 1902 | -0.003244 |
|
|||
|
| 2 3 3 3 | 1 2 2 1 | 15 48 | (+) 1903 | 0.006544 |
|
|||
|
| 2 3 3 3 | 2 2 2 1 | 16 48 | (-) 1904 | -0.003607 |
|
|||
|
| 2 3 3 3 | 1 3 2 1 | 15 49 | (-) 1920 | -0.004028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199345
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003233
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.6668248704
|
|||
|
Total MP2 energy: -459.8196584397
|
|||
|
Total CC2 energy: -459.8200108631
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.6113629 | 16.63603 | 134178.640 | 97.10 |
|
|||
|
| ^1A1 | 2 | 0.8208308 | 22.33594 | 180151.544 | 97.88 |
|
|||
|
| ^1A1 | 3 | 0.8491963 | 23.10781 | 186377.041 | 98.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.5937650 | 16.15717 | 130316.348 | 99.16 |
|
|||
|
| ^3A1 | 2 | 0.7256186 | 19.74509 | 159254.868 | 99.60 |
|
|||
|
| ^3A1 | 3 | 0.7706224 | 20.96970 | 169132.057 | 99.70 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4217874 | 11.47742 | 92571.642 | 97.98 |
|
|||
|
| ^1B1 | 2 | 0.6286782 | 17.10720 | 137978.919 | 98.55 |
|
|||
|
| ^1B1 | 3 | 0.8680206 | 23.62004 | 190508.498 | 98.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.4074409 | 11.08703 | 89422.935 | 99.37 |
|
|||
|
| ^3B1 | 2 | 0.5753767 | 15.65680 | 126280.579 | 99.67 |
|
|||
|
| ^3B1 | 3 | 0.8377393 | 22.79605 | 183862.520 | 99.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4217874 | 11.47742 | 92571.642 | 97.98 |
|
|||
|
| ^1B2 | 2 | 0.6286782 | 17.10720 | 137978.919 | 98.55 |
|
|||
|
| ^1B2 | 3 | 0.8680206 | 23.62004 | 190508.498 | 98.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.4074409 | 11.08703 | 89422.935 | 99.37 |
|
|||
|
| ^3B2 | 2 | 0.5753767 | 15.65680 | 126280.579 | 99.67 |
|
|||
|
| ^3B2 | 3 | 0.8377393 | 22.79605 | 183862.520 | 99.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8485901 | 23.09131 | 186243.991 | 98.62 |
|
|||
|
| ^1A2 | 2 | 0.8491962 | 23.10780 | 186377.028 | 98.60 |
|
|||
|
| ^1A2 | 3 | 0.9365124 | 25.48380 | 205540.710 | 98.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8115064 | 22.08221 | 178105.071 | 99.64 |
|
|||
|
| ^3A2 | 2 | 0.8510002 | 23.15689 | 186772.946 | 99.59 |
|
|||
|
| ^3A2 | 3 | 0.8948839 | 24.35103 | 196404.322 | 99.72 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.2086479917
|
|||
|
2 ^1A1 -458.9991800240
|
|||
|
3 ^1A1 -458.9708145735
|
|||
|
1 ^3A1 -459.2262458872
|
|||
|
2 ^3A1 -459.0943922861
|
|||
|
3 ^3A1 -459.0493885007
|
|||
|
1 ^1B1 -459.3982234223
|
|||
|
2 ^1B1 -459.1913326430
|
|||
|
3 ^1B1 -458.9519902696
|
|||
|
1 ^3B1 -459.4125699862
|
|||
|
2 ^3B1 -459.2446342053
|
|||
|
3 ^3B1 -458.9822715745
|
|||
|
1 ^1B2 -459.3982234223
|
|||
|
2 ^1B2 -459.1913326430
|
|||
|
3 ^1B2 -458.9519902696
|
|||
|
1 ^3B2 -459.4125699862
|
|||
|
2 ^3B2 -459.2446342053
|
|||
|
3 ^3B2 -458.9822715745
|
|||
|
1 ^1A2 -458.9714207917
|
|||
|
2 ^1A2 -458.9708146327
|
|||
|
3 ^1A2 -458.8834984710
|
|||
|
1 ^3A2 -459.0085044437
|
|||
|
2 ^3A2 -458.9690106950
|
|||
|
3 ^3A2 -458.9251269195
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.6668248704
|
|||
|
Total RSTAR energy: -459.8200108631
|
|||
|
Total CCSD energy: -459.8338423319
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.6022657 | 16.38848 | 132182.049 | 95.32 |
|
|||
|
| ^1A1 | 2 | 0.8106136 | 22.05792 | 177909.115 | 95.86 |
|
|||
|
| ^1A1 | 3 | 0.8441977 | 22.97179 | 185279.967 | 97.57 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.5859027 | 15.94322 | 128590.780 | 98.74 |
|
|||
|
| ^3A1 | 2 | 0.7203386 | 19.60141 | 158096.038 | 99.29 |
|
|||
|
| ^3A1 | 3 | 0.7680900 | 20.90079 | 168576.259 | 99.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4187721 | 11.39537 | 91909.859 | 97.15 |
|
|||
|
| ^1B1 | 2 | 0.6251324 | 17.01072 | 137200.691 | 97.54 |
|
|||
|
| ^1B1 | 3 | 0.8586993 | 23.36640 | 188462.710 | 96.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.4049631 | 11.01961 | 88879.122 | 99.18 |
|
|||
|
| ^3B1 | 2 | 0.5732130 | 15.59792 | 125805.710 | 99.49 |
|
|||
|
| ^3B1 | 3 | 0.8301713 | 22.59011 | 182201.528 | 99.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4187721 | 11.39537 | 91909.859 | 97.15 |
|
|||
|
| ^1B2 | 2 | 0.6251324 | 17.01072 | 137200.691 | 97.54 |
|
|||
|
| ^1B2 | 3 | 0.8586993 | 23.36640 | 188462.710 | 96.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.4049631 | 11.01961 | 88879.122 | 99.18 |
|
|||
|
| ^3B2 | 2 | 0.5732130 | 15.59792 | 125805.710 | 99.49 |
|
|||
|
| ^3B2 | 3 | 0.8301713 | 22.59011 | 182201.528 | 99.07 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8425149 | 22.92600 | 184910.653 | 97.27 |
|
|||
|
| ^1A2 | 2 | 0.8441974 | 22.97178 | 185279.920 | 97.26 |
|
|||
|
| ^1A2 | 3 | 0.9308822 | 25.33059 | 204305.032 | 97.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8078534 | 21.98281 | 177303.322 | 99.39 |
|
|||
|
| ^3A2 | 2 | 0.8436907 | 22.95799 | 185168.694 | 99.16 |
|
|||
|
| ^3A2 | 3 | 0.8914015 | 24.25627 | 195640.008 | 99.49 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.2315765956
|
|||
|
2 ^1A1 -459.0232287527
|
|||
|
3 ^1A1 -458.9896446806
|
|||
|
1 ^3A1 -459.2479396241
|
|||
|
2 ^3A1 -459.1135037746
|
|||
|
3 ^3A1 -459.0657523711
|
|||
|
1 ^1B1 -459.4150701966
|
|||
|
2 ^1B1 -459.2087099817
|
|||
|
3 ^1B1 -458.9751430330
|
|||
|
1 ^3B1 -459.4288792503
|
|||
|
2 ^3B1 -459.2606293331
|
|||
|
3 ^3B1 -459.0036710812
|
|||
|
1 ^1B2 -459.4150701966
|
|||
|
2 ^1B2 -459.2087099817
|
|||
|
3 ^1B2 -458.9751430330
|
|||
|
1 ^3B2 -459.4288792503
|
|||
|
2 ^3B2 -459.2606293331
|
|||
|
3 ^3B2 -459.0036710812
|
|||
|
1 ^1A2 -458.9913273980
|
|||
|
2 ^1A2 -458.9896448926
|
|||
|
3 ^1A2 -458.9029601033
|
|||
|
1 ^3A2 -459.0259889486
|
|||
|
2 ^3A2 -458.9901516742
|
|||
|
3 ^3A2 -458.9424408588
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.6668248704
|
|||
|
Total RSTAR energy: -459.8338423319
|
|||
|
Total CC3 energy: -459.8360594867
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.6013629 | 16.36392 | 131983.893 | 94.76 |
|
|||
|
| ^1A1 | 2 | 0.8093956 | 22.02477 | 177641.794 | 95.52 |
|
|||
|
| ^1A1 | 3 | 0.8420017 | 22.91203 | 184798.018 | 97.24 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.5852131 | 15.92446 | 128439.419 | 98.59 |
|
|||
|
| ^3A1 | 2 | 0.7194290 | 19.57666 | 157896.408 | 99.24 |
|
|||
|
| ^3A1 | 3 | 0.7667276 | 20.86372 | 168277.253 | 99.51 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.4179865 | 11.37399 | 91737.437 | 96.89 |
|
|||
|
| ^1B1 | 2 | 0.6233191 | 16.96137 | 136802.721 | 97.40 |
|
|||
|
| ^1B1 | 3 | 0.8573640 | 23.33006 | 188169.639 | 95.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.4042944 | 11.00141 | 88732.356 | 99.11 |
|
|||
|
| ^3B1 | 2 | 0.5718622 | 15.56116 | 125509.253 | 99.46 |
|
|||
|
| ^3B1 | 3 | 0.8291654 | 22.56274 | 181980.758 | 98.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.4179865 | 11.37399 | 91737.437 | 96.89 |
|
|||
|
| ^1B2 | 2 | 0.6233191 | 16.96137 | 136802.721 | 97.40 |
|
|||
|
| ^1B2 | 3 | 0.8573640 | 23.33006 | 188169.639 | 95.81 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.4042944 | 11.00141 | 88732.356 | 99.11 |
|
|||
|
| ^3B2 | 2 | 0.5718622 | 15.56116 | 125509.253 | 99.46 |
|
|||
|
| ^3B2 | 3 | 0.8291654 | 22.56274 | 181980.758 | 98.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8405172 | 22.87164 | 184472.199 | 97.10 |
|
|||
|
| ^1A2 | 2 | 0.8420023 | 22.91205 | 184798.141 | 96.92 |
|
|||
|
| ^1A2 | 3 | 0.9289357 | 25.27763 | 203877.829 | 97.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8058507 | 21.92831 | 176863.786 | 99.35 |
|
|||
|
| ^3A2 | 2 | 0.8416824 | 22.90334 | 184727.930 | 99.02 |
|
|||
|
| ^3A2 | 3 | 0.8896545 | 24.20873 | 195256.586 | 99.47 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.2346966176
|
|||
|
2 ^1A1 -459.0266639115
|
|||
|
3 ^1A1 -458.9940577537
|
|||
|
1 ^3A1 -459.2508464280
|
|||
|
2 ^3A1 -459.1166305086
|
|||
|
3 ^3A1 -459.0693319010
|
|||
|
1 ^1B1 -459.4180729626
|
|||
|
2 ^1B1 -459.2127404189
|
|||
|
3 ^1B1 -458.9786955170
|
|||
|
1 ^3B1 -459.4317651205
|
|||
|
2 ^3B1 -459.2641972490
|
|||
|
3 ^3B1 -459.0068941359
|
|||
|
1 ^1B2 -459.4180729626
|
|||
|
2 ^1B2 -459.2127404189
|
|||
|
3 ^1B2 -458.9786955170
|
|||
|
1 ^3B2 -459.4317651205
|
|||
|
2 ^3B2 -459.2641972490
|
|||
|
3 ^3B2 -459.0068941359
|
|||
|
1 ^1A2 -458.9955422975
|
|||
|
2 ^1A2 -458.9940571953
|
|||
|
3 ^1A2 -458.9071237391
|
|||
|
1 ^3A2 -459.0302087743
|
|||
|
2 ^3A2 -458.9943771004
|
|||
|
3 ^3A2 -458.9464050108
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 286.442 85.817
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:15:52 2020
|
|||
|
Host name : nazare094.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 4 minutes 47 seconds
|
|||
|
Total wall time used in DALTON: 1 minute 26 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 16 08:15:52 2020
|
|||
|
Host name : nazare094.cluster
|