8408 lines
343 KiB
Plaintext
8408 lines
343 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 15:29:57 2019
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Host name : nazare079.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
|
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=5.0 Atoms=1
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B 0.0000000 0.0000000000 0.000
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Charge=9.0 Atoms=1
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F 0.00000000 0.0000000000 1.400
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: 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: 5.00000
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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 = 5 :
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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: 9.00000
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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|
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Symmetry Independent Centres
|
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----------------------------
|
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9 : 0.00000000 0.00000000 0.51363560 Isotope 1
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5 : 0.00000000 0.00000000 -0.88636440 Isotope 1
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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)
|
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@ 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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|
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Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
|||
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|
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|
| E C2z Oxz Oyz
|
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-----+--------------------
|
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
|||
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|
|||
|
| E C2z Oxz Oyz
|
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|
-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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|
* Direct product table
|
|||
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|
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|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
B 11.009305
|
|||
|
F 18.998403
|
|||
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|
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|
Total mass: 30.007708 amu
|
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Natural abundance: 80.100 %
|
|||
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|
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|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
|
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|
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|
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Atoms and basis sets
|
|||
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--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
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|
|||
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Basis set used is "cc-pVDZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
|
|||
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F 1 9.0000 27 15 [9s4p1d|3s2p1d]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 14.0000 54 30
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
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|
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|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8863644034
|
|||
|
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5136355966
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 B z 3
|
|||
|
2 F z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 B x 1
|
|||
|
4 F x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 B y 2
|
|||
|
6 F y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
B F
|
|||
|
------ ------
|
|||
|
B : 0.000000
|
|||
|
F : 0.740848 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
|||
|
between atoms 2 and 1, "F " and "B ".
|
|||
|
|
|||
|
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: F B 0.740848
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 3.825626 0.000000 1.000000 0.000000
|
|||
|
IC 3.825626 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 132103.61 MHz ( 4.406502 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 32.142857142857 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 16 6 6 2
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 B s 1
|
|||
|
2 B s 2
|
|||
|
3 B s 3
|
|||
|
4 B pz 6
|
|||
|
5 B pz 9
|
|||
|
6 B dxx 10
|
|||
|
7 B dyy 13
|
|||
|
8 B dzz 15
|
|||
|
9 F s 16
|
|||
|
10 F s 17
|
|||
|
11 F s 18
|
|||
|
12 F pz 21
|
|||
|
13 F pz 24
|
|||
|
14 F dxx 25
|
|||
|
15 F dyy 28
|
|||
|
16 F dzz 30
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
17 B px 4
|
|||
|
18 B px 7
|
|||
|
19 B dxz 12
|
|||
|
20 F px 19
|
|||
|
21 F px 22
|
|||
|
22 F dxz 27
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
23 B py 5
|
|||
|
24 B py 8
|
|||
|
25 B dyz 14
|
|||
|
26 F py 20
|
|||
|
27 F py 23
|
|||
|
28 F dyz 29
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
29 B dxy 11
|
|||
|
30 F dxy 26
|
|||
|
|
|||
|
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 0.19089835 0.48521518 1.61850363
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
|||
|
HERMIT - Megabytes written: 0.330
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.09 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: 6 2 2 0
|
|||
|
|
|||
|
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
|
|||
|
-26.391464 -7.826196 -1.788232 -0.746174 -0.325980
|
|||
|
-0.107055
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.838697 -0.201203
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.838697 -0.201203
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 15:29:57 2019
|
|||
|
Host name : nazare079.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 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 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 30 | 16 6 6 2
|
|||
|
@ Number of basis functions 30 | 16 6 6 2
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 5 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
@ 1 -122.312699747 3.96D+00 -1.22D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.971022
|
|||
|
@ MULPOP B -0.17; F 0.17;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -122.930517151 1.23D+00 -6.18D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.939442
|
|||
|
@ MULPOP B -0.54; F 0.54;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -122.980524195 2.68D-01 -5.00D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.956590
|
|||
|
@ MULPOP B -0.80; F 0.80;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -122.985112305 5.88D-02 -4.59D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.954192
|
|||
|
@ MULPOP B -0.79; F 0.79;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -122.985459011 1.29D-02 -3.47D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.954544
|
|||
|
@ MULPOP B -0.81; F 0.81;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -122.985486193 2.09D-03 -2.72D-05 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.954475
|
|||
|
@ MULPOP B -0.81; F 0.81;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -122.985486959 3.45D-04 -7.66D-07 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.954489
|
|||
|
@ MULPOP B -0.82; F 0.82;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -122.985486974 3.86D-05 -1.50D-08 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.954486
|
|||
|
@ MULPOP B -0.82; F 0.82;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -122.985486974 2.84D-06 -1.72D-10 5 1 1 0
|
|||
|
Virial theorem: -V/T = 1.954487
|
|||
|
@ MULPOP B -0.82; F 0.82;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -122.985486974 3.58D-07 -5.40D-13 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -122.985486973989 3.58D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 5 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -26.47417867 -7.72454007 -1.95646590 -1.00601671 -0.34695373
|
|||
|
0.23191246 0.44251002 0.88200057 0.95598333 1.45637733
|
|||
|
1.74653243 2.44412365 3.60006186 3.84596290 6.20178342
|
|||
|
8.04451750
|
|||
|
|
|||
|
2 B1 -1.03344690 0.19268022 0.60829505 1.28434668 1.42838073
|
|||
|
4.36323431
|
|||
|
|
|||
|
3 B2 -1.03344690 0.19268022 0.60829505 1.28434668 1.42838073
|
|||
|
4.36323431
|
|||
|
|
|||
|
4 A2 0.88200057 3.84596290
|
|||
|
|
|||
|
E(LUMO) : 0.19268022 au (symmetry 2)
|
|||
|
- E(HOMO) : -0.34695373 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.53963395 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.031 0.007
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -122.985486973989
|
|||
|
@ Nuclear repulsion: 32.142857142857
|
|||
|
@ Electronic energy: -155.128344116846
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000357925
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 15:29:57 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 B :s -0.0014 1.0030 -0.0586 0.0185 -0.0403 -0.0648 -0.1367
|
|||
|
2 B :s -0.0037 0.0560 0.6909 -0.6403 0.5405 -0.2509 -0.9111
|
|||
|
3 B :s 0.0016 -0.0315 -0.4023 0.4150 0.3532 1.2199 2.3515
|
|||
|
4 B :pz -0.0025 0.0361 0.5439 -0.6351 -0.5543 0.2102 1.0388
|
|||
|
5 B :pz 0.0014 -0.0175 -0.2733 0.3393 0.1147 1.0345 -1.1127
|
|||
|
6 B :dxx 0.0005 -0.0014 -0.0154 0.0125 0.0116 -0.0774 -0.2530
|
|||
|
7 B :dyy 0.0005 -0.0014 -0.0154 0.0125 0.0116 -0.0774 -0.2530
|
|||
|
8 B :dzz -0.0001 0.0047 0.0577 -0.0633 -0.0357 0.0043 -0.2392
|
|||
|
9 F :s 1.0015 -0.0045 0.0104 -0.0183 -0.0127 0.0178 0.0267
|
|||
|
10 F :s 0.0104 0.0487 1.0285 0.1269 -0.2064 -0.1932 0.1244
|
|||
|
11 F :s -0.0032 -0.0657 -0.5902 0.6438 0.0941 -0.7940 -0.5513
|
|||
|
12 F :pz -0.0040 -0.0440 -0.2677 1.0381 0.0554 -0.1164 -0.0639
|
|||
|
13 F :pz 0.0022 0.0307 0.1886 -0.2521 -0.0751 -0.0886 0.4564
|
|||
|
14 F :dxx -0.0013 -0.0024 0.0015 0.0036 0.0055 0.0138 0.0079
|
|||
|
15 F :dyy -0.0013 -0.0024 0.0015 0.0036 0.0055 0.0138 0.0079
|
|||
|
16 F :dzz -0.0005 0.0071 0.0228 -0.0217 -0.0150 0.0002 -0.0203
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 B :s -0.0000 -0.3184 0.9382 -0.1349 0.5330 1.4269 -0.0000
|
|||
|
2 B :s -0.0000 -1.5573 4.3252 0.7826 1.1136 5.7671 -0.0000
|
|||
|
3 B :s 0.0000 0.3873 -2.4740 1.1672 -1.3768 -3.3023 -0.0000
|
|||
|
4 B :pz -0.0000 0.0642 -0.4227 -0.4944 -0.7438 3.3948 -0.0000
|
|||
|
5 B :pz 0.0000 -0.4598 -0.4033 0.4686 0.5611 -1.5344 0.0000
|
|||
|
6 B :dxx -0.4943 0.4407 -0.2002 -0.5103 0.5372 -0.2677 0.1336
|
|||
|
7 B :dyy 0.4943 0.4407 -0.2002 -0.5103 0.5372 -0.2677 -0.1336
|
|||
|
8 B :dzz -0.0000 -0.4767 -1.0036 -0.7464 -0.1150 0.5092 -0.0000
|
|||
|
9 F :s -0.0000 -0.0271 -0.0835 0.2886 0.7425 -0.2209 0.0000
|
|||
|
10 F :s -0.0000 -0.2668 -0.5062 1.2864 2.8018 -0.9731 0.0000
|
|||
|
11 F :s 0.0000 1.3328 0.9950 -1.1640 -3.7634 -2.6838 0.0000
|
|||
|
12 F :pz 0.0000 0.4251 -0.6069 0.7687 -0.6263 0.9461 -0.0000
|
|||
|
13 F :pz -0.0000 -0.3658 2.1070 -0.8836 1.4754 -0.0293 0.0000
|
|||
|
14 F :dxx -0.0237 0.0094 -0.0342 0.0782 0.0440 -0.2031 -0.5115
|
|||
|
15 F :dyy 0.0237 0.0094 -0.0342 0.0782 0.0440 -0.2031 0.5115
|
|||
|
16 F :dzz 0.0000 -0.0230 0.0132 0.0206 0.3273 0.3932 -0.0000
|
|||
|
|
|||
|
Orbital 15
|
|||
|
1 B :s 4.3116
|
|||
|
2 B :s 13.8875
|
|||
|
3 B :s -8.0762
|
|||
|
4 B :pz 5.4596
|
|||
|
5 B :pz -2.7521
|
|||
|
6 B :dxx -0.3587
|
|||
|
7 B :dyy -0.3587
|
|||
|
8 B :dzz 0.1652
|
|||
|
9 F :s 0.1968
|
|||
|
10 F :s 0.5892
|
|||
|
11 F :s -7.5381
|
|||
|
12 F :pz 0.9155
|
|||
|
13 F :pz 2.4071
|
|||
|
14 F :dxx 0.2813
|
|||
|
15 F :dyy 0.2813
|
|||
|
16 F :dzz -0.4923
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6
|
|||
|
1 B :px -0.4521 -0.1849 1.7866 1.6845 0.6202 1.6469
|
|||
|
2 B :px 0.2215 -0.9824 -1.4193 -0.2813 -0.5255 -0.7250
|
|||
|
3 B :dxz -0.0941 -0.0395 -0.2674 1.4889 0.7877 0.7298
|
|||
|
4 F :px -0.9507 0.3146 -0.3085 0.4259 -1.2563 0.0428
|
|||
|
5 F :px 0.2138 0.2085 -0.1672 -2.5494 0.8507 -1.2076
|
|||
|
6 F :dxz 0.0502 -0.0095 -0.0416 -0.0705 0.0041 1.1343
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6
|
|||
|
1 B :py -0.4521 -0.1849 1.7866 1.6845 0.6202 1.6469
|
|||
|
2 B :py 0.2215 -0.9824 -1.4193 -0.2813 -0.5255 -0.7250
|
|||
|
3 B :dyz -0.0941 -0.0395 -0.2674 1.4889 0.7877 0.7298
|
|||
|
4 F :py -0.9507 0.3146 -0.3085 0.4259 -1.2563 0.0428
|
|||
|
5 F :py 0.2138 0.2085 -0.1672 -2.5494 0.8507 -1.2076
|
|||
|
6 F :dyz 0.0502 -0.0095 -0.0416 -0.0705 0.0041 1.1343
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2
|
|||
|
1 B :dxy -0.9887 -0.2672
|
|||
|
2 F :dxy -0.0475 1.0231
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.06 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 15:29:57 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 65
|
|||
|
Number of t2 amplitudes : 3837
|
|||
|
Total number of amplitudes in ccsd : 3902
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -123.2226618737616377
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -123.2225737041821247
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -123.2238395951484762
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -123.2240059449467680
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -123.2239826175863584
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -123.2239814485471072
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -123.2239820702807975
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -123.2239820835324196
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -123.2239820673893576
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -123.2239820678927344
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -123.223982067893
|
|||
|
Final 2-norm of the CC vector function: 2.77685067D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -122.9854869740
|
|||
|
|
|||
|
Total MP2 energy: -123.2226618738
|
|||
|
|
|||
|
Total CC2 energy: -123.2239820679
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 3902
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 45
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3467860275 9.4365278341
|
|||
|
2 0.5488601657 14.9352448461
|
|||
|
3 0.8203501937 22.3228643067
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -122.877196040348707
|
|||
|
@@ 1 2 -122.675121902205191
|
|||
|
@@ 1 3 -122.403631874220821
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4365 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8685 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.1315 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7760
|
|||
|
|
|||
|
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 | 45 | | 0.987810 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.053319 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.091064 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.033284 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.040863 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.040863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197857
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9352 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6022 %
|
|||
|
|
|||
|
Double Excitation Contribution : 1.3978 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3989
|
|||
|
|
|||
|
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 | 46 | | 0.987818 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.056561 |
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.038080 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.031017 |
|
|||
|
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.028470 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.038080 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.031016 |
|
|||
|
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.028470 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9927
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198597
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023646
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.3229 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1471 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9954
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 34 | | 0.952008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.053238 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | -0.045476 |
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | -0.056555 |
|
|||
|
| 2 1 2 1 | 4 1 1 4 | 59 34 | 1745 | 0.061092 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | -0.056555 |
|
|||
|
| 3 1 3 1 | 4 1 1 4 | 64 34 | 2050 | 0.061092 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9618
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196109
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039258
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 7739
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 45
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 46
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 56
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3194752503 8.6933637816
|
|||
|
2 0.4392743735 11.9532637497
|
|||
|
3 0.7889558033 21.4685794871
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -122.904506817586920
|
|||
|
@@ 1 2 -122.784707694435554
|
|||
|
@@ 1 3 -122.435026264634800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6934 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5695 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0846 % / 0.3459 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.2089
|
|||
|
|
|||
|
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 | 45 | | 0.991790 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032589 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.023046 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.019711 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.019711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199569
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.8353 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0288 % / 0.1359 %
|
|||
|
|
|||
|
||T1||/||T2|| : 24.6237
|
|||
|
|
|||
|
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 | 46 | | 0.993669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.011565 |
|
|||
|
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.010168 |
|
|||
|
| 1 1 1 1 | 5 2 5 5 | 49 46 | (-) 1222 | 0.008648 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.013214 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.013213 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.4686 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8023 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4828 % / 0.7150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0825
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 34 | | -0.841538 |
|
|||
|
| 2 2 | 1 1 | 56 | | -0.332989 |
|
|||
|
| 3 3 | 1 1 | 61 | | -0.332970 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.026479 |
|
|||
|
| 2 1 2 1 | 4 1 1 4 | 59 34 | (+) 1745 | -0.022446 |
|
|||
|
| 2 1 2 1 | 4 1 1 4 | 59 34 | (-) 1745 | -0.026938 |
|
|||
|
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.026478 |
|
|||
|
| 3 1 3 1 | 4 1 1 4 | 64 34 | (+) 2050 | -0.022446 |
|
|||
|
| 3 1 3 1 | 4 1 1 4 | 64 34 | (-) 2050 | -0.026938 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198799
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021888
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3268
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 21
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3113929049 8.4734319757
|
|||
|
2 0.6084324549 16.5562892950
|
|||
|
3 0.7841392185 21.3375135496
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -122.912589162984077
|
|||
|
@@ 2 2 -122.615549613031419
|
|||
|
@@ 2 3 -122.439842849358641
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6576 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3424 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4569
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.986209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056422 |
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.092603 |
|
|||
|
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.032294 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.051860 |
|
|||
|
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.032294 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197644
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030610
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9525 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9166
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 22 | | 0.984865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.034572 |
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.084108 |
|
|||
|
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.043770 |
|
|||
|
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.033655 |
|
|||
|
| 4 3 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.033655 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8535 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8080
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 16 | | -0.957388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.048863 |
|
|||
|
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.073123 |
|
|||
|
| 2 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.045421 |
|
|||
|
| 2 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.060414 |
|
|||
|
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.063904 |
|
|||
|
| 2 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.043772 |
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.059313 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195810
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040726
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 6498
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 21
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2292201887 6.2373986239
|
|||
|
2 0.5277472608 14.3607334799
|
|||
|
3 0.7719098726 21.0047361198
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -122.994761879172799
|
|||
|
@@ 2 2 -122.696234807075584
|
|||
|
@@ 2 3 -122.452072195253976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2374 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7350 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0443 % / 0.2207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 19.3997
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.964188 |
|
|||
|
| 2 1 | 2 5 | 22 | | -0.255230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.011250 |
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024443 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013057 |
|
|||
|
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.010868 |
|
|||
|
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.012400 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199735
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7676 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0488 % / 0.1836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 20.7199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.250447 |
|
|||
|
| 2 1 | 2 5 | 22 | | 0.966097 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.010776 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.009759 |
|
|||
|
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014854 |
|
|||
|
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012741 |
|
|||
|
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.011735 |
|
|||
|
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.012068 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9985
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199767
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.009641
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5151 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5009 % / 0.9840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 4 | 16 | | 0.958119 |
|
|||
|
| 2 1 | 2 4 | 17 | | -0.232067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.024713 |
|
|||
|
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.029142 |
|
|||
|
| 2 1 1 1 | 3 6 2 3 | 8 28 | (+) 1034 | 0.030829 |
|
|||
|
| 2 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.029513 |
|
|||
|
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.027482 |
|
|||
|
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.031498 |
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | 0.026620 |
|
|||
|
| 2 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.029314 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198510
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024371
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3268
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 21
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3113929049 8.4734319757
|
|||
|
2 0.6084324549 16.5562892950
|
|||
|
3 0.7841392185 21.3375135496
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -122.912589162984077
|
|||
|
@@ 3 2 -122.615549613031448
|
|||
|
@@ 3 3 -122.439842849358641
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.4734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6576 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3424 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4569
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.986209 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056422 |
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.092603 |
|
|||
|
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.032294 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.051860 |
|
|||
|
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.032294 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9946
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197644
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030610
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.5563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9525 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.0475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9166
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 22 | | 0.984865 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.034572 |
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.084108 |
|
|||
|
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.043770 |
|
|||
|
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.033655 |
|
|||
|
| 4 2 1 1 | 2 2 3 4 | 6 17 | 2796 | 0.033655 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9912
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197942
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.3375 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8535 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1465 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8080
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 16 | | -0.957388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | 0.048863 |
|
|||
|
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.063904 |
|
|||
|
| 3 1 1 1 | 1 6 2 3 | 6 28 | 1032 | -0.043772 |
|
|||
|
| 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | -0.059313 |
|
|||
|
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.073123 |
|
|||
|
| 3 1 1 1 | 1 6 3 3 | 11 28 | 1037 | -0.045421 |
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 13 28 | 1039 | -0.060414 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9693
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195810
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040726
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 6498
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 21
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 22
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2292201887 6.2373986239
|
|||
|
2 0.5277472608 14.3607334798
|
|||
|
3 0.7719098726 21.0047361198
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -122.994761879172799
|
|||
|
@@ 3 2 -122.696234807075598
|
|||
|
@@ 3 3 -122.452072195253976
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2374 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7350 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0443 % / 0.2207 %
|
|||
|
|
|||
|
||T1||/||T2|| : 19.3997
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.964188 |
|
|||
|
| 3 1 | 2 5 | 22 | | -0.255230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.011250 |
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.024443 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.013057 |
|
|||
|
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.012400 |
|
|||
|
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.010868 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9980
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199735
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.010296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.7676 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0488 % / 0.1836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 20.7199
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.250447 |
|
|||
|
| 3 1 | 2 5 | 22 | | 0.966097 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.010776 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.009759 |
|
|||
|
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014854 |
|
|||
|
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.012741 |
|
|||
|
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.011735 |
|
|||
|
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.012068 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9985
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199767
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.009641
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.0047 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5151 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5009 % / 0.9840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1452
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 4 | 16 | | 0.958119 |
|
|||
|
| 3 1 | 2 4 | 17 | | -0.232067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.024713 |
|
|||
|
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.031498 |
|
|||
|
| 3 1 1 1 | 3 6 2 3 | 8 28 | (-) 1034 | -0.029314 |
|
|||
|
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.029142 |
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 13 28 | (+) 1039 | 0.030829 |
|
|||
|
| 3 1 1 1 | 3 6 3 3 | 13 28 | (-) 1039 | -0.029513 |
|
|||
|
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.027482 |
|
|||
|
| 2 2 3 1 | 4 5 1 4 | 19 20 | (+) 2869 | -0.026620 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198510
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024371
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2764
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.801
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
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 0.8453193469 23.0023095274
|
|||
|
2 0.8467796574 23.0420465986
|
|||
|
3 0.8766755244 23.8555545217
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -122.378662721038552
|
|||
|
@@ 4 2 -122.377202410495713
|
|||
|
@@ 4 3 -122.347306543500423
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0023 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5601 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1693
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.659389 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.659389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.135605 |
|
|||
|
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.046967 |
|
|||
|
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.046967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9447
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194484
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046647
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.0420 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6356 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3594
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.675916 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.675916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.041782 |
|
|||
|
| 4 1 1 1 | 1 3 5 4 | 9 36 | 2153 | -0.036955 |
|
|||
|
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.041782 |
|
|||
|
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.041782 |
|
|||
|
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.041782 |
|
|||
|
| 2 1 3 1 | 4 8 1 5 | 19 52 | 2483 | 0.036955 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9610
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196607
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.8556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.1803 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.8197 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.4334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 5 | 9 | | -0.936007 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.241151 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.059896 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.059896 |
|
|||
|
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | -0.056544 |
|
|||
|
| 4 1 1 1 | 2 7 4 3 | 8 29 | 2012 | 0.058296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9737
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192021
|
|||
|
|
|||
|
Printed all double excitations greater than 0.055927
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5508
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.***
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
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 0.8097786044 22.0351967300
|
|||
|
2 0.8446011365 22.9827660282
|
|||
|
3 0.8533413993 23.2206006779
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -122.414203463469178
|
|||
|
@@ 4 2 -122.379380931440693
|
|||
|
@@ 4 3 -122.370640668620766
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0352 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3778 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1893 % / 0.4329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6380
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.493519 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.493519 |
|
|||
|
| 4 1 | 1 5 | 9 | | -0.675303 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 3 | 17 11 | (-) 397 | -0.003272 |
|
|||
|
| 3 2 1 1 | 3 1 4 3 | 18 11 | (-) 398 | -0.003322 |
|
|||
|
| 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 400 | 0.004039 |
|
|||
|
| 3 2 1 1 | 1 2 3 4 | 11 17 | (-) 619 | 0.003272 |
|
|||
|
| 3 2 1 1 | 1 3 3 4 | 11 18 | (-) 657 | 0.003322 |
|
|||
|
| 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 733 | -0.004039 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.004321 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.004321 |
|
|||
|
| 1 2 3 1 | 1 1 1 3 | 28 11 | (-) 408 | 0.003178 |
|
|||
|
| 1 2 3 1 | 7 1 1 3 | 34 11 | (-) 414 | 0.004254 |
|
|||
|
| 1 2 3 1 | 10 1 1 3 | 37 11 | (-) 417 | 0.003167 |
|
|||
|
| 1 2 3 1 | 11 1 1 3 | 38 11 | (-) 418 | -0.005009 |
|
|||
|
| 1 2 3 1 | 1 1 1 5 | 28 21 | (-) 788 | -0.006025 |
|
|||
|
| 1 2 3 1 | 10 1 1 5 | 37 21 | (+) 797 | 0.004158 |
|
|||
|
| 1 2 3 1 | 1 2 1 5 | 28 22 | (-) 826 | 0.005054 |
|
|||
|
| 1 2 3 1 | 10 2 1 5 | 37 22 | (+) 835 | -0.005566 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 11 26 | (-) 961 | -0.003167 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 21 26 | (+) 971 | 0.004158 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 22 26 | (+) 972 | -0.005566 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 11 27 | (-) 999 | 0.005009 |
|
|||
|
| 3 1 1 2 | 1 5 3 1 | 11 30 | (-) 1113 | 0.003178 |
|
|||
|
| 3 1 1 2 | 1 5 5 1 | 21 30 | (-) 1123 | -0.006025 |
|
|||
|
| 3 1 1 2 | 2 5 5 1 | 22 30 | (-) 1124 | 0.005054 |
|
|||
|
| 3 1 1 2 | 1 11 3 1 | 11 36 | (-) 1341 | 0.004254 |
|
|||
|
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | -0.009086 |
|
|||
|
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | -0.010008 |
|
|||
|
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | -0.009665 |
|
|||
|
| 4 1 1 1 | 2 8 1 3 | 2 30 | (-) 2026 | -0.005505 |
|
|||
|
| 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.007299 |
|
|||
|
| 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.007839 |
|
|||
|
| 4 1 1 1 | 1 2 4 4 | 7 35 | (+) 2131 | 0.006930 |
|
|||
|
| 4 1 1 1 | 1 2 4 4 | 7 35 | (-) 2131 | -0.007438 |
|
|||
|
| 4 1 1 1 | 2 2 4 4 | 8 35 | (+) 2132 | -0.006046 |
|
|||
|
| 4 1 1 1 | 2 2 4 4 | 8 35 | (-) 2132 | 0.007063 |
|
|||
|
| 4 1 1 1 | 1 2 5 4 | 9 35 | (+) 2133 | 0.005792 |
|
|||
|
| 4 1 1 1 | 1 2 5 4 | 9 35 | (-) 2133 | -0.005920 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 36 | (+) 2145 | -0.004173 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 36 | (-) 2145 | 0.004896 |
|
|||
|
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.014156 |
|
|||
|
| 4 1 1 1 | 1 3 4 4 | 7 36 | (-) 2151 | -0.008238 |
|
|||
|
| 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.006297 |
|
|||
|
| 4 1 1 1 | 1 3 5 4 | 9 36 | (-) 2153 | -0.013440 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | -0.003586 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 39 | (-) 2205 | 0.005358 |
|
|||
|
| 4 1 1 1 | 1 6 2 4 | 3 39 | (+) 2207 | -0.004670 |
|
|||
|
| 4 1 1 1 | 1 6 2 4 | 3 39 | (-) 2207 | 0.003563 |
|
|||
|
| 4 1 1 1 | 1 7 1 5 | 1 51 | (+) 2445 | -0.004410 |
|
|||
|
| 4 1 1 1 | 1 7 1 5 | 1 51 | (-) 2445 | 0.004133 |
|
|||
|
| 4 1 1 1 | 1 7 2 5 | 3 51 | (-) 2447 | -0.003414 |
|
|||
|
| 4 1 1 1 | 2 7 2 5 | 4 51 | (+) 2448 | 0.004870 |
|
|||
|
| 4 1 1 1 | 2 7 2 5 | 4 51 | (-) 2448 | -0.003970 |
|
|||
|
| 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.007299 |
|
|||
|
| 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.007839 |
|
|||
|
| 4 1 1 1 | 1 8 1 5 | 1 52 | (+) 2465 | -0.008916 |
|
|||
|
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.011328 |
|
|||
|
| 4 1 1 1 | 2 8 1 5 | 2 52 | (-) 2466 | -0.004461 |
|
|||
|
| 4 1 1 1 | 1 8 2 5 | 3 52 | (+) 2467 | 0.007575 |
|
|||
|
| 4 1 1 1 | 1 8 2 5 | 3 52 | (-) 2467 | -0.005642 |
|
|||
|
| 4 1 1 1 | 2 8 3 5 | 6 52 | (+) 2470 | -0.004173 |
|
|||
|
| 4 1 1 1 | 2 8 3 5 | 6 52 | (-) 2470 | 0.004896 |
|
|||
|
| 4 1 1 1 | 1 11 3 5 | 5 55 | (+) 2529 | -0.003556 |
|
|||
|
| 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | -0.003586 |
|
|||
|
| 4 1 1 1 | 2 11 3 5 | 6 55 | (-) 2530 | 0.005358 |
|
|||
|
| 4 1 1 1 | 2 11 4 5 | 8 55 | (+) 2532 | -0.004670 |
|
|||
|
| 4 1 1 1 | 2 11 4 5 | 8 55 | (-) 2532 | 0.003563 |
|
|||
|
| 3 1 2 1 | 3 1 1 4 | 13 34 | (+) 2117 | -0.003821 |
|
|||
|
| 3 1 2 1 | 3 1 1 4 | 13 34 | (-) 2117 | 0.004421 |
|
|||
|
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.009403 |
|
|||
|
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.007114 |
|
|||
|
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.012474 |
|
|||
|
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.004864 |
|
|||
|
| 3 1 2 1 | 2 3 1 4 | 12 36 | (-) 2156 | -0.007047 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.004985 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.005423 |
|
|||
|
| 3 1 2 1 | 4 3 1 4 | 14 36 | (+) 2158 | 0.013316 |
|
|||
|
| 3 1 2 1 | 4 3 1 4 | 14 36 | (-) 2158 | -0.012081 |
|
|||
|
| 3 1 2 1 | 2 6 1 4 | 12 39 | (-) 2216 | 0.003600 |
|
|||
|
| 3 1 2 1 | 2 7 1 5 | 12 51 | (+) 2456 | 0.006930 |
|
|||
|
| 3 1 2 1 | 2 7 1 5 | 12 51 | (-) 2456 | -0.007438 |
|
|||
|
| 3 1 2 1 | 3 7 1 5 | 13 51 | (+) 2457 | -0.006046 |
|
|||
|
| 3 1 2 1 | 3 7 1 5 | 13 51 | (-) 2457 | 0.007063 |
|
|||
|
| 3 1 2 1 | 4 7 1 5 | 14 51 | (+) 2458 | 0.005792 |
|
|||
|
| 3 1 2 1 | 4 7 1 5 | 14 51 | (-) 2458 | -0.005920 |
|
|||
|
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.012474 |
|
|||
|
| 3 1 2 1 | 2 8 1 5 | 12 52 | (-) 2476 | -0.007047 |
|
|||
|
| 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.005423 |
|
|||
|
| 3 1 2 1 | 4 8 1 5 | 14 52 | (-) 2478 | -0.012081 |
|
|||
|
| 2 1 3 1 | 2 7 1 3 | 17 29 | (-) 2021 | -0.005505 |
|
|||
|
| 2 1 3 1 | 1 1 1 4 | 16 34 | (+) 2120 | -0.004410 |
|
|||
|
| 2 1 3 1 | 1 1 1 4 | 16 34 | (-) 2120 | 0.004133 |
|
|||
|
| 2 1 3 1 | 3 1 1 4 | 18 34 | (-) 2122 | -0.003414 |
|
|||
|
| 2 1 3 1 | 4 1 1 4 | 19 34 | (+) 2123 | 0.004870 |
|
|||
|
| 2 1 3 1 | 4 1 1 4 | 19 34 | (-) 2123 | -0.003970 |
|
|||
|
| 2 1 3 1 | 1 2 1 4 | 16 35 | (+) 2140 | -0.008916 |
|
|||
|
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.011328 |
|
|||
|
| 2 1 3 1 | 2 2 1 4 | 17 35 | (-) 2141 | 0.004461 |
|
|||
|
| 2 1 3 1 | 3 2 1 4 | 18 35 | (+) 2142 | 0.007575 |
|
|||
|
| 2 1 3 1 | 3 2 1 4 | 18 35 | (-) 2142 | -0.005642 |
|
|||
|
| 2 1 3 1 | 5 5 1 4 | 20 38 | (+) 2204 | -0.003556 |
|
|||
|
| 2 1 3 1 | 2 6 1 4 | 17 39 | (-) 2221 | 0.003979 |
|
|||
|
| 2 1 3 1 | 3 6 1 5 | 18 50 | (+) 2442 | -0.003821 |
|
|||
|
| 2 1 3 1 | 3 6 1 5 | 18 50 | (-) 2442 | 0.004421 |
|
|||
|
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.009403 |
|
|||
|
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.007114 |
|
|||
|
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.014156 |
|
|||
|
| 2 1 3 1 | 2 8 1 5 | 17 52 | (-) 2481 | -0.008238 |
|
|||
|
| 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.006297 |
|
|||
|
| 2 1 3 1 | 4 8 1 5 | 19 52 | (-) 2483 | -0.013440 |
|
|||
|
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.004864 |
|
|||
|
| 2 1 3 1 | 2 11 1 5 | 17 55 | (-) 2541 | 0.003979 |
|
|||
|
| 4 2 1 2 | 2 1 1 1 | 2 56 | (-) 2546 | 0.003600 |
|
|||
|
| 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.004985 |
|
|||
|
| 4 3 1 3 | 2 2 3 1 | 6 62 | (+) 2670 | -0.013316 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199377
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003155
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9828 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5609 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3504 % / 1.0887 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2758
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | -0.682152 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.682152 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.047243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198556
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023992
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3514 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1577 % / 0.4909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.3768
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.459861 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.459861 |
|
|||
|
| 4 1 | 1 5 | 9 | | 0.740605 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 5 1 4 3 | 20 11 | (-) 400 | 0.003793 |
|
|||
|
| 3 2 1 1 | 1 5 3 4 | 11 20 | (-) 733 | -0.003793 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.008222 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.008222 |
|
|||
|
| 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | -0.006118 |
|
|||
|
| 1 2 3 1 | 7 1 1 3 | 34 11 | (-) 414 | 0.004029 |
|
|||
|
| 1 2 3 1 | 10 1 1 3 | 37 11 | (+) 417 | -0.003417 |
|
|||
|
| 1 2 3 1 | 10 1 1 3 | 37 11 | (-) 417 | 0.003598 |
|
|||
|
| 1 2 3 1 | 11 1 1 3 | 38 11 | (-) 418 | -0.004682 |
|
|||
|
| 1 2 3 1 | 2 1 1 5 | 29 21 | (-) 789 | -0.006108 |
|
|||
|
| 1 2 3 1 | 10 1 1 5 | 37 21 | (-) 797 | 0.014660 |
|
|||
|
| 1 2 3 1 | 10 2 1 5 | 37 22 | (-) 835 | -0.010373 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 11 26 | (+) 961 | -0.003417 |
|
|||
|
| 3 1 1 2 | 1 1 3 1 | 11 26 | (-) 961 | -0.003598 |
|
|||
|
| 3 1 1 2 | 1 1 5 1 | 21 26 | (-) 971 | -0.014660 |
|
|||
|
| 3 1 1 2 | 2 1 5 1 | 22 26 | (-) 972 | 0.010373 |
|
|||
|
| 3 1 1 2 | 1 2 3 1 | 11 27 | (-) 999 | 0.004682 |
|
|||
|
| 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | 0.006118 |
|
|||
|
| 3 1 1 2 | 1 6 5 1 | 21 31 | (-) 1161 | 0.006108 |
|
|||
|
| 3 1 1 2 | 1 11 3 1 | 11 36 | (-) 1341 | 0.004029 |
|
|||
|
| 1 1 3 2 | 1 1 1 1 | 28 26 | (-) 978 | 0.003601 |
|
|||
|
| 1 1 3 2 | 10 5 1 1 | 37 30 | (-) 1139 | 0.003601 |
|
|||
|
| 4 1 1 1 | 1 7 3 3 | 5 29 | (-) 2009 | 0.010440 |
|
|||
|
| 4 1 1 1 | 2 7 3 3 | 6 29 | (-) 2010 | 0.011431 |
|
|||
|
| 4 1 1 1 | 2 7 4 3 | 8 29 | (-) 2012 | 0.010915 |
|
|||
|
| 4 1 1 1 | 2 8 1 3 | 2 30 | (-) 2026 | 0.003902 |
|
|||
|
| 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.007136 |
|
|||
|
| 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.007675 |
|
|||
|
| 4 1 1 1 | 1 2 4 4 | 7 35 | (+) 2131 | 0.006680 |
|
|||
|
| 4 1 1 1 | 1 2 4 4 | 7 35 | (-) 2131 | -0.007161 |
|
|||
|
| 4 1 1 1 | 2 2 4 4 | 8 35 | (+) 2132 | -0.005853 |
|
|||
|
| 4 1 1 1 | 2 2 4 4 | 8 35 | (-) 2132 | 0.006832 |
|
|||
|
| 4 1 1 1 | 1 2 5 4 | 9 35 | (+) 2133 | 0.005576 |
|
|||
|
| 4 1 1 1 | 1 2 5 4 | 9 35 | (-) 2133 | -0.005712 |
|
|||
|
| 4 1 1 1 | 1 3 1 4 | 1 36 | (-) 2145 | 0.005154 |
|
|||
|
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.013703 |
|
|||
|
| 4 1 1 1 | 1 3 4 4 | 7 36 | (-) 2151 | -0.007885 |
|
|||
|
| 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.006088 |
|
|||
|
| 4 1 1 1 | 1 3 5 4 | 9 36 | (-) 2153 | -0.012885 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | -0.005258 |
|
|||
|
| 4 1 1 1 | 1 6 1 4 | 1 39 | (-) 2205 | 0.006157 |
|
|||
|
| 4 1 1 1 | 2 6 1 4 | 2 39 | (+) 2206 | -0.003899 |
|
|||
|
| 4 1 1 1 | 1 7 1 5 | 1 51 | (+) 2445 | -0.004197 |
|
|||
|
| 4 1 1 1 | 1 7 1 5 | 1 51 | (-) 2445 | 0.003941 |
|
|||
|
| 4 1 1 1 | 1 7 2 5 | 3 51 | (-) 2447 | -0.003282 |
|
|||
|
| 4 1 1 1 | 2 7 2 5 | 4 51 | (+) 2448 | 0.004620 |
|
|||
|
| 4 1 1 1 | 2 7 2 5 | 4 51 | (-) 2448 | -0.003788 |
|
|||
|
| 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.007136 |
|
|||
|
| 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.007675 |
|
|||
|
| 4 1 1 1 | 1 8 1 5 | 1 52 | (+) 2465 | -0.005863 |
|
|||
|
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | 0.011082 |
|
|||
|
| 4 1 1 1 | 2 8 1 5 | 2 52 | (+) 2466 | -0.004935 |
|
|||
|
| 4 1 1 1 | 2 8 1 5 | 2 52 | (-) 2466 | -0.004193 |
|
|||
|
| 4 1 1 1 | 1 8 2 5 | 3 52 | (+) 2467 | 0.004487 |
|
|||
|
| 4 1 1 1 | 1 8 2 5 | 3 52 | (-) 2467 | -0.003624 |
|
|||
|
| 4 1 1 1 | 2 8 3 5 | 6 52 | (-) 2470 | 0.005154 |
|
|||
|
| 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | -0.005258 |
|
|||
|
| 4 1 1 1 | 2 11 3 5 | 6 55 | (-) 2530 | 0.006157 |
|
|||
|
| 4 1 1 1 | 1 11 4 5 | 7 55 | (+) 2531 | 0.003899 |
|
|||
|
| 3 1 2 1 | 3 1 1 4 | 13 34 | (+) 2117 | -0.003671 |
|
|||
|
| 3 1 2 1 | 3 1 1 4 | 13 34 | (-) 2117 | 0.004261 |
|
|||
|
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.006709 |
|
|||
|
| 3 1 2 1 | 5 2 1 4 | 15 35 | (-) 2139 | -0.005545 |
|
|||
|
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.012109 |
|
|||
|
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.005335 |
|
|||
|
| 3 1 2 1 | 2 3 1 4 | 12 36 | (-) 2156 | -0.006724 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.004935 |
|
|||
|
| 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.005273 |
|
|||
|
| 3 1 2 1 | 4 3 1 4 | 14 36 | (+) 2158 | 0.012684 |
|
|||
|
| 3 1 2 1 | 4 3 1 4 | 14 36 | (-) 2158 | -0.011621 |
|
|||
|
| 3 1 2 1 | 2 7 1 5 | 12 51 | (+) 2456 | 0.006680 |
|
|||
|
| 3 1 2 1 | 2 7 1 5 | 12 51 | (-) 2456 | -0.007161 |
|
|||
|
| 3 1 2 1 | 3 7 1 5 | 13 51 | (+) 2457 | -0.005853 |
|
|||
|
| 3 1 2 1 | 3 7 1 5 | 13 51 | (-) 2457 | 0.006832 |
|
|||
|
| 3 1 2 1 | 4 7 1 5 | 14 51 | (+) 2458 | 0.005576 |
|
|||
|
| 3 1 2 1 | 4 7 1 5 | 14 51 | (-) 2458 | -0.005712 |
|
|||
|
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.012109 |
|
|||
|
| 3 1 2 1 | 2 8 1 5 | 12 52 | (-) 2476 | -0.006724 |
|
|||
|
| 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.005273 |
|
|||
|
| 3 1 2 1 | 4 8 1 5 | 14 52 | (-) 2478 | -0.011621 |
|
|||
|
| 2 1 3 1 | 2 7 1 3 | 17 29 | (-) 2021 | 0.003902 |
|
|||
|
| 2 1 3 1 | 1 1 1 4 | 16 34 | (+) 2120 | -0.004197 |
|
|||
|
| 2 1 3 1 | 1 1 1 4 | 16 34 | (-) 2120 | 0.003941 |
|
|||
|
| 2 1 3 1 | 3 1 1 4 | 18 34 | (-) 2122 | -0.003282 |
|
|||
|
| 2 1 3 1 | 4 1 1 4 | 19 34 | (+) 2123 | 0.004620 |
|
|||
|
| 2 1 3 1 | 4 1 1 4 | 19 34 | (-) 2123 | -0.003788 |
|
|||
|
| 2 1 3 1 | 1 2 1 4 | 16 35 | (+) 2140 | -0.005863 |
|
|||
|
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.011082 |
|
|||
|
| 2 1 3 1 | 2 2 1 4 | 17 35 | (+) 2141 | 0.004935 |
|
|||
|
| 2 1 3 1 | 2 2 1 4 | 17 35 | (-) 2141 | 0.004193 |
|
|||
|
| 2 1 3 1 | 3 2 1 4 | 18 35 | (+) 2142 | 0.004487 |
|
|||
|
| 2 1 3 1 | 3 2 1 4 | 18 35 | (-) 2142 | -0.003624 |
|
|||
|
| 2 1 3 1 | 3 6 1 5 | 18 50 | (+) 2442 | -0.003671 |
|
|||
|
| 2 1 3 1 | 3 6 1 5 | 18 50 | (-) 2442 | 0.004261 |
|
|||
|
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.006709 |
|
|||
|
| 2 1 3 1 | 5 7 1 5 | 20 51 | (-) 2464 | -0.005545 |
|
|||
|
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.013703 |
|
|||
|
| 2 1 3 1 | 2 8 1 5 | 17 52 | (-) 2481 | -0.007885 |
|
|||
|
| 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.006088 |
|
|||
|
| 2 1 3 1 | 4 8 1 5 | 19 52 | (-) 2483 | -0.012885 |
|
|||
|
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.005335 |
|
|||
|
| 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.004935 |
|
|||
|
| 4 3 1 3 | 2 2 3 1 | 6 62 | (+) 2670 | -0.012684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199350
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003221
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 65
|
|||
|
Number of t2 amplitudes : 3837
|
|||
|
Total number of amplitudes in ccsd : 3902
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -123.2239820678927344
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -123.2315300534425404
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -123.2361226815707056
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -123.2359667486297212
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -123.2359626476920056
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -123.2359627209244906
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -123.2359589545606866
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -123.2359590665427334
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -123.2359591010951334
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -123.2359591012145756
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -123.235959101215
|
|||
|
Final 2-norm of the CC vector function: 7.08095564D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -122.9854869740
|
|||
|
|
|||
|
Total RSTAR energy: -123.2239820679
|
|||
|
|
|||
|
Total CCSD energy: -123.2359591012
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 3902
|
|||
|
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 0.3454543974 9.4002923344
|
|||
|
2 0.5436811163 14.7943157436
|
|||
|
3 0.7058388155 19.2068511987
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -122.890504703825243
|
|||
|
@@ 1 2 -122.692277984905317
|
|||
|
@@ 1 3 -122.530120285721125
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.4003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1695 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8305 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0106
|
|||
|
|
|||
|
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 | 45 | | 0.979184 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061197 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.128948 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.061262 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.052028 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.052028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9942
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196132
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039143
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7943 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5111 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4889 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2595
|
|||
|
|
|||
|
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 | 46 | | 0.977137 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.094349 |
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.067946 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.039421 |
|
|||
|
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.058312 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.067947 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.039420 |
|
|||
|
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.058312 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196480
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037357
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2069 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 6.3319 %
|
|||
|
|
|||
|
Double Excitation Contribution : 93.6681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2600
|
|||
|
|
|||
|
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 | 46 | | 0.087280 |
|
|||
|
| 1 1 | 4 5 | 48 | | -0.135978 |
|
|||
|
| 2 2 | 1 1 | 56 | | 0.131327 |
|
|||
|
| 3 3 | 1 1 | 61 | | 0.131364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.541751 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.399391 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.541889 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.399494 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
Printed all single excitations greater than 0.050327
|
|||
|
|
|||
|
Printed all double excitations greater than 0.193565
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 7739
|
|||
|
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 0.3204935560 8.7210732884
|
|||
|
2 0.4434371017 12.0665373483
|
|||
|
3 0.7917475912 21.5445479006
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -122.915465545241986
|
|||
|
@@ 1 2 -122.792521999478012
|
|||
|
@@ 1 3 -122.444211510046728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.7211 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2405 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0935 % / 0.6660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4308
|
|||
|
|
|||
|
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 | 45 | | 0.990404 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.048870 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.033505 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026012 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9929
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199239
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.6096 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0326 % / 0.3577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.9738
|
|||
|
|
|||
|
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 | 46 | | 0.992659 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.021037 |
|
|||
|
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.015796 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.027540 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.027540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9938
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199609
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.012496
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.5445 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4512 % / 1.0540 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.0894
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 34 | | -0.713071 |
|
|||
|
| 2 2 | 1 1 | 56 | | -0.446745 |
|
|||
|
| 3 3 | 1 1 | 61 | | -0.446712 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.038534 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.038533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9542
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198489
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024537
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3268
|
|||
|
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 0.3079682428 8.3802421788
|
|||
|
2 0.6004415021 16.3388444090
|
|||
|
3 0.7800905362 21.2273432986
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -122.927990858434086
|
|||
|
@@ 2 2 -122.635517599124199
|
|||
|
@@ 2 3 -122.455868565032560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3198 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5129
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.974400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.074000 |
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.142627 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.081000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195264
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7204 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2796 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 22 | | 0.958186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.190173 |
|
|||
|
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.115401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192583
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2273 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.7902 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.2098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3104
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 26 | | -0.209760 |
|
|||
|
| 2 1 | 1 4 | 16 | | 0.179917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.821330 |
|
|||
|
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.444378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.059297
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191008
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 6498
|
|||
|
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 0.2325803283 6.3288326726
|
|||
|
2 0.5299966606 14.4219427602
|
|||
|
3 0.7603320226 20.6896867944
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -123.003378772931640
|
|||
|
@@ 2 2 -122.705962440664564
|
|||
|
@@ 2 3 -122.475627078602102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5140 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0458 % / 0.4403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.3089
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.964235 |
|
|||
|
| 2 1 | 2 5 | 22 | | -0.250694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018190 |
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.038988 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022141 |
|
|||
|
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.016367 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9976
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199513
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4396 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0628 % / 0.4975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.242469 |
|
|||
|
| 2 1 | 2 5 | 22 | | 0.966524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020655 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.015587 |
|
|||
|
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032825 |
|
|||
|
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.024628 |
|
|||
|
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021142 |
|
|||
|
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.019276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9981
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199439
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6897 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 32.3983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2790 % / 67.3228 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 26 | | 0.356688 |
|
|||
|
| 2 1 | 1 4 | 16 | | 0.419319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.739277 |
|
|||
|
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.319191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.113839
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.164441
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3268
|
|||
|
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 0.3079682428 8.3802421788
|
|||
|
2 0.6004415021 16.3388444090
|
|||
|
3 0.7800905362 21.2273432986
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -122.927990858434086
|
|||
|
@@ 3 2 -122.635517599124213
|
|||
|
@@ 3 3 -122.455868565032560
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3198 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6802 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5129
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.974400 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.074000 |
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.142627 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.081000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195264
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043268
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.3388 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7204 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2796 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 22 | | 0.958186 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.190173 |
|
|||
|
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.115401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192583
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.2273 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.7902 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.2098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3104
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 28 | | -0.209760 |
|
|||
|
| 3 1 | 1 4 | 16 | | 0.179917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.821330 |
|
|||
|
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.444378 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9739
|
|||
|
|
|||
|
Printed all single excitations greater than 0.059297
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191008
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 6498
|
|||
|
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 0.2325803283 6.3288326726
|
|||
|
2 0.5299966605 14.4219427602
|
|||
|
3 0.7603320226 20.6896867944
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -123.003378772931640
|
|||
|
@@ 3 2 -122.705962440664578
|
|||
|
@@ 3 3 -122.475627078602102
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3288 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5140 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0458 % / 0.4403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.3089
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.964235 |
|
|||
|
| 3 1 | 2 5 | 22 | | -0.250694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.018190 |
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.038988 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022141 |
|
|||
|
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.016367 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9976
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199513
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4396 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0628 % / 0.4975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.3210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.242469 |
|
|||
|
| 3 1 | 2 5 | 22 | | 0.966524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020655 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.015587 |
|
|||
|
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.032825 |
|
|||
|
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.024628 |
|
|||
|
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021142 |
|
|||
|
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.019276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9981
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199439
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014972
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.6897 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 32.3983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2790 % / 67.3228 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.6923
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 28 | | 0.356688 |
|
|||
|
| 3 1 | 1 4 | 16 | | 0.419319 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.739277 |
|
|||
|
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.319191 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.113839
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.164441
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2764
|
|||
|
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 0.6574840979 17.8910523986
|
|||
|
2 0.8367013166 22.7678009939
|
|||
|
3 0.8542720740 23.2459256243
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -122.578475003361646
|
|||
|
@@ 4 2 -122.399257784653315
|
|||
|
@@ 4 3 -122.381687027257954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.8911 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 11.1953 %
|
|||
|
|
|||
|
Double Excitation Contribution : 88.8047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3551
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | -0.112423 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.112423 |
|
|||
|
| 4 1 | 1 5 | 9 | | -0.290928 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.818801 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.321848 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.321848 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.066919
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7678 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.5618 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.4382 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5482
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.581555 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.581555 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.361982 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.361982 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9687
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168002
|
|||
|
|
|||
|
Printed all double excitations greater than 0.108514
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2459 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2852 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7148 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0618
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.651727 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.651727 |
|
|||
|
| 4 1 | 1 5 | 9 | | -0.215472 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.128898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9553
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194201
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047811
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5508
|
|||
|
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 0.6492251820 17.6663158651
|
|||
|
2 0.8105638989 22.0565656787
|
|||
|
3 0.8451196668 22.9968759561
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -122.586733919256019
|
|||
|
@@ 4 2 -122.425395202350998
|
|||
|
@@ 4 3 -122.390839434436515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.6663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.7286 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2991 % / 88.9723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3467
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.224375 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.224375 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.835102 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.301124 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.301124 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065509
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.188967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6024 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2356 % / 1.1621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3994
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.523056 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.523056 |
|
|||
|
| 4 1 | 1 5 | 9 | | -0.619395 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.051538 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.051538 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198597
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5892 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1209 % / 6.2899 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8208
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.376969 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.376969 |
|
|||
|
| 4 1 | 1 5 | 9 | | 0.802406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.165236 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.165236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9913
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193483
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050639
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 65
|
|||
|
Number of t2 amplitudes : 3837
|
|||
|
Total number of amplitudes in ccsd : 3902
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -123.2359591012145756
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -123.2397548932313640
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -123.2397778038958478
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -123.2399310428343568
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -123.2399418107759175
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -123.2399395543146312
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -123.2399393022923135
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -123.2399393146955617
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -123.2399393058717578
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -123.239939305872
|
|||
|
Final 2-norm of the CC vector function: 6.05450514D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -122.9854869740
|
|||
|
|
|||
|
Total RSTAR energy: -123.2359591012
|
|||
|
|
|||
|
Total CC3 energy: -123.2399393059
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 3902
|
|||
|
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= 0.705839
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3441214076 9.3640198367
|
|||
|
2 0.5421039343 14.7513984389
|
|||
|
3 0.6702690300 18.2389480999
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -122.895817898287163
|
|||
|
@@ 1 2 -122.697835371537707
|
|||
|
@@ 1 3 -122.569670275852403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6622 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6961
|
|||
|
|
|||
|
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 | 45 | | 0.976638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069702 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.135448 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062353 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056669 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7514 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0553 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9447 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9346
|
|||
|
|
|||
|
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 | 46 | | 0.975071 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.095203 |
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.078481 |
|
|||
|
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.060739 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.078480 |
|
|||
|
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.060739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196016
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039722
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.2389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 5.3512 %
|
|||
|
|
|||
|
Double Excitation Contribution : 94.6488 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2378
|
|||
|
|
|||
|
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 | 46 | | 0.118737 |
|
|||
|
| 1 1 | 4 5 | 48 | | -0.124983 |
|
|||
|
| 2 2 | 1 1 | 56 | | 0.103972 |
|
|||
|
| 3 3 | 1 1 | 61 | | 0.104055 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.548455 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.394475 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.548840 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.394751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|||
|
Printed all single excitations greater than 0.046265
|
|||
|
|
|||
|
Printed all double excitations greater than 0.194575
|
|||
|
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= 0.670269
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.344157 9.364976
|
|||
|
2 0.542131 14.752143
|
|||
|
3 0.624318 16.988556
|
|||
|
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= 0.624318
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.344200 9.366155
|
|||
|
2 0.542165 14.753069
|
|||
|
3 0.624780 17.001126
|
|||
|
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= 0.624780
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.344200 9.366146
|
|||
|
2 0.542165 14.753062
|
|||
|
3 0.624776 17.001020
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -122.615163298940772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6756 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3244 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7037
|
|||
|
|
|||
|
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 | 45 | | 0.976705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069454 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.135266 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062358 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056560 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056560 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195628
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041590
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7531 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0669 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9422
|
|||
|
|
|||
|
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 | 46 | | 0.975128 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.095171 |
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.078228 |
|
|||
|
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.060697 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.078229 |
|
|||
|
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.060697 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196027
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039664
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 12.9192 %
|
|||
|
|
|||
|
Double Excitation Contribution : 87.0808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3852
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 5 | 47 | | 0.313839 |
|
|||
|
| 2 2 | 1 1 | 56 | | 0.118855 |
|
|||
|
| 3 3 | 1 1 | 61 | | -0.118856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.522140 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.394505 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.522143 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.394508 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9916
|
|||
|
|
|||
|
Printed all single excitations greater than 0.071887
|
|||
|
|
|||
|
Printed all double excitations greater than 0.186634
|
|||
|
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= 0.542165
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.344273 9.368133
|
|||
|
2 0.542227 14.754754
|
|||
|
|
|||
|
Converged root to diff. -0.000062 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -122.697712044907902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3681 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6892 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3108 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7114
|
|||
|
|
|||
|
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 | 45 | | 0.976775 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.069196 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.135092 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062330 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056453 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056453 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195642
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041525
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7548 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0829 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9171 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9527
|
|||
|
|
|||
|
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 | 46 | | 0.975208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.095199 |
|
|||
|
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.077754 |
|
|||
|
| 2 2 1 1 | 2 2 5 5 | 22 22 | 2398 | 0.060634 |
|
|||
|
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.077754 |
|
|||
|
| 3 3 1 1 | 2 2 5 5 | 22 22 | 3139 | 0.060634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9897
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196044
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039583
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.344273
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.344436 9.372571
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.344436
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.344436 9.372569
|
|||
|
|
|||
|
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 -122.895503738184502
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.3726 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7177 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2823 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7278
|
|||
|
|
|||
|
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 | 45 | | 0.976920 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.068663 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.134709 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 48 45 | 1173 | -0.062308 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.056224 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.056224 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195671
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041388
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 7739
|
|||
|
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= 0.791748
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3192249790 8.6865535535
|
|||
|
2 0.4439453398 12.0803672085
|
|||
|
3 0.7946166950 21.6226201886
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -122.920714326851950
|
|||
|
@@ 1 2 -122.795993966108952
|
|||
|
@@ 1 3 -122.445322610822728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1517 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1050 % / 0.7433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8112
|
|||
|
|
|||
|
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 | 45 | | 0.989847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051137 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034291 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028278 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199150
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5633 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0369 % / 0.3998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.0991
|
|||
|
|
|||
|
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 | 46 | | 0.992488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.022824 |
|
|||
|
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016032 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.029074 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.029074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199563
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6226 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6211 % / 1.6055 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6266
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 34 | | -0.650827 |
|
|||
|
| 2 2 | 1 1 | 56 | | -0.484578 |
|
|||
|
| 3 3 | 1 1 | 61 | | -0.484572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.057492 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.057491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9486
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197761
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029844
|
|||
|
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= 0.794617
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319223 8.686509
|
|||
|
2 0.443945 12.080369
|
|||
|
3 0.794624 21.622826
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -122.445315060821855
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6865 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1517 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1050 % / 0.7433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8112
|
|||
|
|
|||
|
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 | 45 | | 0.989847 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.051137 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034291 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028278 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199150
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0804 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5633 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0369 % / 0.3998 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.0991
|
|||
|
|
|||
|
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 | 46 | | 0.992488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.022825 |
|
|||
|
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016032 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.029074 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.029074 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199563
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 21.6228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7734 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.6211 % / 1.6056 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6266
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 4 | 34 | | -0.650827 |
|
|||
|
| 2 2 | 1 1 | 56 | | -0.484578 |
|
|||
|
| 3 3 | 1 1 | 61 | | -0.484572 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.057492 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.057491 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9486
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197761
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029844
|
|||
|
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= 0.443945
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319536 8.695020
|
|||
|
2 0.443987 12.081505
|
|||
|
|
|||
|
Converged root to diff. -0.000042 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -122.795952138852257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1601 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1040 % / 0.7359 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8657
|
|||
|
|
|||
|
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 | 45 | | 0.989905 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.050892 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034229 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028077 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028077 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199158
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018329
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0815 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.5673 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0365 % / 0.3963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 15.1685
|
|||
|
|
|||
|
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 | 46 | | 0.992505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.022651 |
|
|||
|
| 1 1 1 1 | 4 2 5 5 | 48 46 | (-) 1174 | -0.016015 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.028967 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.028967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199567
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.013157
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.319536
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.319632 8.697629
|
|||
|
|
|||
|
Converged root to diff. -0.000096 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -122.920307299748316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6976 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1625 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1037 % / 0.7338 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8814
|
|||
|
|
|||
|
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 | 45 | | 0.989917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.050821 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 48 45 | (-) 1173 | -0.034214 |
|
|||
|
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.028023 |
|
|||
|
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.028023 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9926
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199161
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018303
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3268
|
|||
|
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= 0.780091
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3068328394 8.3493462804
|
|||
|
2 0.5979861534 16.2720309733
|
|||
|
3 0.7351972306 20.0057343130
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -122.933106466500590
|
|||
|
@@ 2 2 -122.641953152438788
|
|||
|
@@ 2 3 -122.504742075234333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8676 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2993
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.972095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083335 |
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147826 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194800
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6122 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3049
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 22 | | 0.952613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.207699 |
|
|||
|
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191429
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0057 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.3124 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.6876 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1851
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 26 | | -0.152135 |
|
|||
|
| 2 1 | 1 4 | 16 | | 0.039143 |
|
|||
|
| 2 1 | 1 5 | 21 | | -0.055094 |
|
|||
|
| 2 1 | 3 5 | 23 | | -0.042612 |
|
|||
|
| 2 1 | 4 5 | 24 | | -0.056202 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.865152 |
|
|||
|
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.430125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.036400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196660
|
|||
|
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= 0.735197
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.306869 8.350321
|
|||
|
2 0.598041 16.273521
|
|||
|
3 0.735897 20.024784
|
|||
|
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= 0.735897
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.306868 8.350307
|
|||
|
2 0.598040 16.273499
|
|||
|
3 0.735887 20.024493
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -122.504052711643993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3503 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8743 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3023
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.972130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083171 |
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147755 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194807
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6270 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3080
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 22 | | 0.952688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.207498 |
|
|||
|
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121698 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191444
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.3310 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.6690 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 26 | | -0.152646 |
|
|||
|
| 2 1 | 1 4 | 16 | | 0.039388 |
|
|||
|
| 2 1 | 1 5 | 21 | | -0.055094 |
|
|||
|
| 2 1 | 3 5 | 23 | | -0.042674 |
|
|||
|
| 2 1 | 4 5 | 24 | | -0.056253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.864665 |
|
|||
|
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.430751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.036502
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196641
|
|||
|
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= 0.598040
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.306971 8.353102
|
|||
|
2 0.598199 16.277825
|
|||
|
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= 0.598199
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.306971 8.353099
|
|||
|
2 0.598199 16.277820
|
|||
|
|
|||
|
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 -122.641740409348927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3531 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8947 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1053 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3113
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.972237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082714 |
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147532 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194828
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045190
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6782 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 5 | 22 | | 0.952947 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.206723 |
|
|||
|
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191497
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057695
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.306971
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.307165 8.358381
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.307165
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.307165 8.358378
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -122.932774551213200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3274
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.972424 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081884 |
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147158 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045031
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 6498
|
|||
|
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= 0.760332
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2322838054 6.3207638743
|
|||
|
2 0.5288331187 14.3902811753
|
|||
|
3 0.7153237522 19.4649494549
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -123.007655500477270
|
|||
|
@@ 2 2 -122.711106187194787
|
|||
|
@@ 2 3 -122.524615553699249
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3208 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0499 % / 0.4819 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.964033 |
|
|||
|
| 2 1 | 2 5 | 22 | | -0.250610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020526 |
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040206 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022585 |
|
|||
|
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9975
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3649 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0731 % / 0.5620 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.243848 |
|
|||
|
| 2 1 | 2 5 | 22 | | 0.965832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021810 |
|
|||
|
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036012 |
|
|||
|
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025168 |
|
|||
|
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021667 |
|
|||
|
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9978
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199364
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.5078 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2794 % / 89.2128 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 26 | | 0.280334 |
|
|||
|
| 2 1 | 1 4 | 16 | | 0.132443 |
|
|||
|
| 2 1 | 2 5 | 22 | | 0.066577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.866725 |
|
|||
|
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.339865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064831
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189201
|
|||
|
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= 0.715324
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232300 6.321218
|
|||
|
2 0.528857 14.390935
|
|||
|
3 0.716038 19.484396
|
|||
|
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= 0.716038
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232300 6.321211
|
|||
|
2 0.528857 14.390925
|
|||
|
3 0.716028 19.484117
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -122.523911145059984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4683 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0499 % / 0.4817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6782
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.964035 |
|
|||
|
| 2 1 | 2 5 | 22 | | -0.250603 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020492 |
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040204 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022586 |
|
|||
|
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9975
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199468
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014583
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3652 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0731 % / 0.5617 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5110
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.243801 |
|
|||
|
| 2 1 | 2 5 | 22 | | 0.965845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021808 |
|
|||
|
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035984 |
|
|||
|
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025169 |
|
|||
|
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021662 |
|
|||
|
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9978
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199364
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4841 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.6075 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2789 % / 89.1136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 26 | | 0.281392 |
|
|||
|
| 2 1 | 1 4 | 16 | | 0.133848 |
|
|||
|
| 2 1 | 2 5 | 22 | | 0.066442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.865957 |
|
|||
|
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.340305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189095
|
|||
|
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= 0.528857
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232403 6.324001
|
|||
|
2 0.528997 14.394744
|
|||
|
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= 0.528997
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232403 6.324000
|
|||
|
2 0.528997 14.394743
|
|||
|
|
|||
|
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 -122.710942229304180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4708 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0497 % / 0.4795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.964045 |
|
|||
|
| 2 1 | 2 5 | 22 | | -0.250614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020394 |
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040127 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022580 |
|
|||
|
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9975
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199470
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3695 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0724 % / 0.5582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5536
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.243707 |
|
|||
|
| 2 1 | 2 5 | 22 | | 0.965889 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021731 |
|
|||
|
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035870 |
|
|||
|
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025134 |
|
|||
|
| 2 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021647 |
|
|||
|
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9978
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199368
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015881
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.232403
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232539 6.327719
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.232539
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232539 6.327718
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -123.007399957776570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4742 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0494 % / 0.4764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7547
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 5 | 21 | | 0.964072 |
|
|||
|
| 2 1 | 2 5 | 22 | | -0.250577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020227 |
|
|||
|
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040024 |
|
|||
|
| 2 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022568 |
|
|||
|
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.017685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9975
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199474
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014502
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 3268
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.780091
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3068328394 8.3493462804
|
|||
|
2 0.5979861534 16.2720309733
|
|||
|
3 0.7351972306 20.0057343130
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -122.933106466500590
|
|||
|
@@ 3 2 -122.641953152438774
|
|||
|
@@ 3 3 -122.504742075234333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3493 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8676 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2993
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.972095 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083335 |
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147826 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194800
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2720 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6122 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3049
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 22 | | 0.952613 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.207699 |
|
|||
|
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121744 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191429
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0057 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.3124 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.6876 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1851
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 28 | | -0.152135 |
|
|||
|
| 3 1 | 1 4 | 16 | | 0.039143 |
|
|||
|
| 3 1 | 1 5 | 21 | | -0.055094 |
|
|||
|
| 3 1 | 3 5 | 23 | | -0.042612 |
|
|||
|
| 3 1 | 4 5 | 24 | | -0.056202 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.865152 |
|
|||
|
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.430125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.036400
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196660
|
|||
|
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= 0.735197
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.306869 8.350321
|
|||
|
2 0.598041 16.273521
|
|||
|
3 0.735897 20.024784
|
|||
|
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= 0.735897
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.306868 8.350307
|
|||
|
2 0.598040 16.273499
|
|||
|
3 0.735887 20.024493
|
|||
|
|
|||
|
Converged root to diff. 0.000011 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -122.504052711643993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3503 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8743 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1257 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3023
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.972130 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.083171 |
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147755 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082094 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194807
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6270 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3730 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3080
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 22 | | 0.952688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.207498 |
|
|||
|
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121698 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191444
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057872
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 20.0245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 3.3310 %
|
|||
|
|
|||
|
Double Excitation Contribution : 96.6690 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1856
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 28 | | -0.152646 |
|
|||
|
| 3 1 | 1 4 | 16 | | 0.039388 |
|
|||
|
| 3 1 | 1 5 | 21 | | -0.055094 |
|
|||
|
| 3 1 | 3 5 | 23 | | -0.042674 |
|
|||
|
| 3 1 | 4 5 | 24 | | -0.056253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.864665 |
|
|||
|
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.430751 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.036502
|
|||
|
|
|||
|
Printed all double excitations greater than 0.196641
|
|||
|
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= 0.598040
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.306971 8.353102
|
|||
|
2 0.598199 16.277825
|
|||
|
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= 0.598199
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.306971 8.353099
|
|||
|
2 0.598199 16.277820
|
|||
|
|
|||
|
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 -122.641740409348927
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3531 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8947 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1053 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3113
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.972237 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.082714 |
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147532 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9902
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194828
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045190
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2778 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6782 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 5 | 22 | | 0.952947 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.206723 |
|
|||
|
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.121436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191497
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057695
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.306971
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.307165 8.358381
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.307165
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.307165 8.358378
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -122.932774551213200
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3584 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3274
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.972424 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.081884 |
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.147158 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.082020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194865
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045031
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 6498
|
|||
|
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= 0.760332
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2322838054 6.3207638743
|
|||
|
2 0.5288331187 14.3902811753
|
|||
|
3 0.7153237522 19.4649494549
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -123.007655500477270
|
|||
|
@@ 3 2 -122.711106187194787
|
|||
|
@@ 3 3 -122.524615553699249
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3208 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0499 % / 0.4819 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.964033 |
|
|||
|
| 3 1 | 2 5 | 22 | | -0.250610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020526 |
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040206 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022585 |
|
|||
|
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9975
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199467
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3649 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0731 % / 0.5620 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.243848 |
|
|||
|
| 3 1 | 2 5 | 22 | | 0.965832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021810 |
|
|||
|
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.036012 |
|
|||
|
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025168 |
|
|||
|
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021667 |
|
|||
|
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021243 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9978
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199364
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.5078 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2794 % / 89.2128 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3427
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 28 | | 0.280334 |
|
|||
|
| 3 1 | 1 4 | 16 | | 0.132443 |
|
|||
|
| 3 1 | 2 5 | 22 | | 0.066577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.866725 |
|
|||
|
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.339865 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.064831
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189201
|
|||
|
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= 0.715324
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232300 6.321218
|
|||
|
2 0.528857 14.390935
|
|||
|
3 0.716038 19.484396
|
|||
|
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= 0.716038
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232300 6.321211
|
|||
|
2 0.528857 14.390925
|
|||
|
3 0.716028 19.484117
|
|||
|
|
|||
|
Converged root to diff. 0.000010 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -122.523911145059984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4683 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0499 % / 0.4817 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6782
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.964035 |
|
|||
|
| 3 1 | 2 5 | 22 | | -0.250603 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020492 |
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040204 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022586 |
|
|||
|
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017866 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9975
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199468
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014583
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3909 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3652 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0731 % / 0.5617 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5110
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.243801 |
|
|||
|
| 3 1 | 2 5 | 22 | | 0.965845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021808 |
|
|||
|
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035984 |
|
|||
|
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025169 |
|
|||
|
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021662 |
|
|||
|
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9978
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199364
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.4841 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 10.6075 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2789 % / 89.1136 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 28 | | 0.281392 |
|
|||
|
| 3 1 | 1 4 | 16 | | 0.133848 |
|
|||
|
| 3 1 | 2 5 | 22 | | 0.066442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.865957 |
|
|||
|
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.340305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.065138
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.189095
|
|||
|
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= 0.528857
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232403 6.324001
|
|||
|
2 0.528997 14.394744
|
|||
|
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= 0.528997
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232403 6.324000
|
|||
|
2 0.528997 14.394743
|
|||
|
|
|||
|
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 -122.710942229304180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3240 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4708 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0497 % / 0.4795 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.964045 |
|
|||
|
| 3 1 | 2 5 | 22 | | -0.250614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020394 |
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040127 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022580 |
|
|||
|
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017789 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9975
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199470
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3695 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0724 % / 0.5582 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.5536
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.243707 |
|
|||
|
| 3 1 | 2 5 | 22 | | 0.965889 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.021731 |
|
|||
|
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.035870 |
|
|||
|
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.025134 |
|
|||
|
| 3 1 1 1 | 2 5 2 4 | 7 38 | (-) 1413 | 0.021647 |
|
|||
|
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9978
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199368
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015881
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.232403
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232539 6.327719
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.232539
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.232539 6.327718
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -123.007399957776570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3277 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4742 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0494 % / 0.4764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7547
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 5 | 21 | | 0.964072 |
|
|||
|
| 3 1 | 2 5 | 22 | | -0.250577 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020227 |
|
|||
|
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.040024 |
|
|||
|
| 3 1 1 1 | 3 3 4 4 | 18 36 | (-) 1348 | 0.022568 |
|
|||
|
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017685 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9975
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199474
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014502
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 2764
|
|||
|
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= 0.854272
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6223036816 16.9337445751
|
|||
|
2 0.8268052516 22.4985153673
|
|||
|
3 0.8551524761 23.2698825843
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -122.617635624278876
|
|||
|
@@ 4 2 -122.413134054300855
|
|||
|
@@ 4 3 -122.384786829806771
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9337 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.1842 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.8158 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | -0.094797 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.094797 |
|
|||
|
| 4 1 | 1 5 | 9 | | -0.249619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841468 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.316016 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.316016 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
Printed all single excitations greater than 0.057216
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191641
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.9881 %
|
|||
|
|
|||
|
Double Excitation Contribution : 61.0119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7994
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.435486 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.435486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.540259 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.540259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.124881
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2699 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8810 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1190 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6121
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.653464 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.653464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.141607 |
|
|||
|
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.054260 |
|
|||
|
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.054260 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9381
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192750
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053363
|
|||
|
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= 0.855152
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.622293 16.933465
|
|||
|
2 0.826802 22.498421
|
|||
|
3 0.855153 23.269895
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -122.384786387110566
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9335 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.1841 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.8159 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | -0.094794 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.094794 |
|
|||
|
| 4 1 | 1 5 | 9 | | -0.249620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841469 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.316015 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.316015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
Printed all single excitations greater than 0.057216
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191641
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.9881 %
|
|||
|
|
|||
|
Double Excitation Contribution : 61.0119 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7994
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.435486 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.435486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.540259 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.540259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
Printed all single excitations greater than 0.124881
|
|||
|
|
|||
|
Printed all double excitations greater than 0.156220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 23.2699 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.8811 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.1189 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6121
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.653464 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.653464 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.141602 |
|
|||
|
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.054260 |
|
|||
|
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | -0.054260 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9381
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192750
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053362
|
|||
|
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= 0.826802
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.622622 16.942403
|
|||
|
2 0.826925 22.501772
|
|||
|
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= 0.826925
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.622620 16.942365
|
|||
|
2 0.826924 22.501760
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -122.413014833494671
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.9424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.2012 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.7988 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | -0.094869 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.094869 |
|
|||
|
| 4 1 | 1 5 | 9 | | -0.249903 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.841273 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.316148 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.316148 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
Printed all single excitations greater than 0.057275
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191623
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.5018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 39.2214 %
|
|||
|
|
|||
|
Double Excitation Contribution : 60.7786 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.8033
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.436760 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.436760 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.539153 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.539153 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9813
|
|||
|
|
|||
|
Printed all single excitations greater than 0.125254
|
|||
|
|
|||
|
Printed all double excitations greater than 0.155921
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.622620
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.624796 17.001561
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.624796
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.624774 17.000978
|
|||
|
|
|||
|
Converged root to diff. 0.000021 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -122.615164825276850
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 17.0010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 8.3536 %
|
|||
|
|
|||
|
Double Excitation Contribution : 91.6464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.3019
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | -0.095561 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.095561 |
|
|||
|
| 4 1 | 1 5 | 9 | | -0.252374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.839593 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.317194 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.317194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9940
|
|||
|
|
|||
|
Printed all single excitations greater than 0.057805
|
|||
|
|
|||
|
Printed all double excitations greater than 0.191464
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 5508
|
|||
|
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= 0.845120
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.6110418699 16.6272950893
|
|||
|
2 0.8104956073 22.0547073712
|
|||
|
3 0.8376259991 22.7929628849
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -122.628897436005843
|
|||
|
@@ 4 2 -122.429443698555957
|
|||
|
@@ 4 3 -122.402313306803592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6273 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.5038 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3560 % / 92.1402 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2848
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.187508 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.187508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.856455 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.297351 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.297351 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.054786
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192350
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0547 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5549 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3143 % / 2.1308 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3165
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.519250 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.519250 |
|
|||
|
| 4 1 | 1 5 | 9 | | -0.619416 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.082288 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.082288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197540
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031274
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.2663 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1293 % / 17.6045 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1538
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.280638 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.280638 |
|
|||
|
| 4 1 | 1 5 | 9 | | 0.814833 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.288826 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.288826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181401
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084223
|
|||
|
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= 0.837626
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.611135 16.629826
|
|||
|
2 0.810488 22.054504
|
|||
|
3 0.837633 22.793151
|
|||
|
|
|||
|
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -122.402306399580951
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6298 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.5062 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3559 % / 92.1379 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2849
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.187539 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.187539 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.856422 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.297380 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.297380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.054795
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0545 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5527 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3144 % / 2.1329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3135
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.519323 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.519323 |
|
|||
|
| 4 1 | 1 5 | 9 | | -0.619271 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.082349 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.082349 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197538
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.7932 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.2682 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1292 % / 17.6026 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1540
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.280569 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.280569 |
|
|||
|
| 4 1 | 1 5 | 9 | | 0.814893 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.288810 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.288810 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181404
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084218
|
|||
|
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= 0.810488
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.611471 16.638986
|
|||
|
2 0.810509 22.055083
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -122.429429908508240
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.6390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.5235 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3552 % / 92.1213 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2852
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.187751 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.187751 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.856191 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.297575 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.297575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.054858
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192329
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.0551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5560 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3137 % / 2.1303 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3180
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.519372 |
|
|||
|
| 3 2 | 1 1 | 11 | | 0.519372 |
|
|||
|
| 4 1 | 1 5 | 9 | | -0.619222 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.082317 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.082317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197541
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031266
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.611471
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.613746 16.700873
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.613746
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.613723 16.700257
|
|||
|
|
|||
|
Converged root to diff. 0.000023 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -122.626216152681323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.7003 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 7.6408 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3514 % / 92.0078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.2876
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 16 | | 0.189199 |
|
|||
|
| 3 2 | 1 1 | 11 | | -0.189199 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.854845 |
|
|||
|
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.298579 |
|
|||
|
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.298579 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9903
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.055284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.192207
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -122.9854869740
|
|||
|
Total MP2 energy: -123.2226618738
|
|||
|
Total CC2 energy: -123.2239820679
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3467860 | 9.43653 | 76110.735 | 97.87 |
|
|||
|
| ^1A1 | 2 | 0.5488602 | 14.93524 | 120460.881 | 98.60 |
|
|||
|
| ^1A1 | 3 | 0.8203502 | 22.32286 | 180046.055 | 96.15 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3194753 | 8.69336 | 70116.712 | 99.57 |
|
|||
|
| ^3A1 | 2 | 0.4392744 | 11.95326 | 96409.580 | 99.84 |
|
|||
|
| ^3A1 | 3 | 0.7889558 | 21.46858 | 173155.782 | 98.80 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3113929 | 8.47343 | 68342.842 | 97.66 |
|
|||
|
| ^1B1 | 2 | 0.6084325 | 16.55629 | 133535.488 | 97.95 |
|
|||
|
| ^1B1 | 3 | 0.7841392 | 21.33751 | 172098.664 | 95.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2292202 | 6.23740 | 50308.016 | 99.73 |
|
|||
|
| ^3B1 | 2 | 0.5277473 | 14.36073 | 115827.134 | 99.77 |
|
|||
|
| ^3B1 | 3 | 0.7719099 | 21.00474 | 169414.633 | 98.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3113929 | 8.47343 | 68342.842 | 97.66 |
|
|||
|
| ^1B2 | 2 | 0.6084325 | 16.55629 | 133535.488 | 97.95 |
|
|||
|
| ^1B2 | 3 | 0.7841392 | 21.33751 | 172098.664 | 95.85 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2292202 | 6.23740 | 50308.016 | 99.73 |
|
|||
|
| ^3B2 | 2 | 0.5277473 | 14.36073 | 115827.134 | 99.77 |
|
|||
|
| ^3B2 | 3 | 0.7719099 | 21.00474 | 169414.633 | 98.52 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.8453193 | 23.00231 | 185526.150 | 94.56 |
|
|||
|
| ^1A2 | 2 | 0.8467797 | 23.04205 | 185846.651 | 96.64 |
|
|||
|
| ^1A2 | 3 | 0.8766755 | 23.85555 | 192408.036 | 92.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.8097786 | 22.03520 | 177725.859 | 99.38 |
|
|||
|
| ^3A2 | 2 | 0.8446011 | 22.98277 | 185368.521 | 98.56 |
|
|||
|
| ^3A2 | 3 | 0.8533414 | 23.22060 | 187286.787 | 99.35 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -122.8771960403
|
|||
|
2 ^1A1 -122.6751219022
|
|||
|
3 ^1A1 -122.4036318742
|
|||
|
1 ^3A1 -122.9045068176
|
|||
|
2 ^3A1 -122.7847076944
|
|||
|
3 ^3A1 -122.4350262646
|
|||
|
1 ^1B1 -122.9125891630
|
|||
|
2 ^1B1 -122.6155496130
|
|||
|
3 ^1B1 -122.4398428494
|
|||
|
1 ^3B1 -122.9947618792
|
|||
|
2 ^3B1 -122.6962348071
|
|||
|
3 ^3B1 -122.4520721953
|
|||
|
1 ^1B2 -122.9125891630
|
|||
|
2 ^1B2 -122.6155496130
|
|||
|
3 ^1B2 -122.4398428494
|
|||
|
1 ^3B2 -122.9947618792
|
|||
|
2 ^3B2 -122.6962348071
|
|||
|
3 ^3B2 -122.4520721953
|
|||
|
1 ^1A2 -122.3786627210
|
|||
|
2 ^1A2 -122.3772024105
|
|||
|
3 ^1A2 -122.3473065435
|
|||
|
1 ^3A2 -122.4142034635
|
|||
|
2 ^3A2 -122.3793809314
|
|||
|
3 ^3A2 -122.3706406686
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -122.9854869740
|
|||
|
Total RSTAR energy: -123.2239820679
|
|||
|
Total CCSD energy: -123.2359591012
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3454544 | 9.40029 | 75818.476 | 96.17 |
|
|||
|
| ^1A1 | 2 | 0.5436811 | 14.79432 | 119324.211 | 96.51 |
|
|||
|
| ^1A1 | 3 | 0.7058388 | 19.20685 | 154913.712 | 6.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3204936 | 8.72107 | 70340.204 | 99.24 |
|
|||
|
| ^3A1 | 2 | 0.4434371 | 12.06654 | 97323.194 | 99.61 |
|
|||
|
| ^3A1 | 3 | 0.7917476 | 21.54455 | 173768.509 | 98.49 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3079682 | 8.38024 | 67591.216 | 95.32 |
|
|||
|
| ^1B1 | 2 | 0.6004415 | 16.33884 | 131781.676 | 92.72 |
|
|||
|
| ^1B1 | 3 | 0.7800905 | 21.22734 | 171210.081 | 8.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2325803 | 6.32883 | 51045.481 | 99.51 |
|
|||
|
| ^3B1 | 2 | 0.5299967 | 14.42194 | 116320.821 | 99.44 |
|
|||
|
| ^3B1 | 3 | 0.7603320 | 20.68969 | 166873.589 | 32.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3079682 | 8.38024 | 67591.216 | 95.32 |
|
|||
|
| ^1B2 | 2 | 0.6004415 | 16.33884 | 131781.676 | 92.72 |
|
|||
|
| ^1B2 | 3 | 0.7800905 | 21.22734 | 171210.081 | 8.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2325803 | 6.32883 | 51045.481 | 99.51 |
|
|||
|
| ^3B2 | 2 | 0.5299967 | 14.42194 | 116320.821 | 99.44 |
|
|||
|
| ^3B2 | 3 | 0.7603320 | 20.68969 | 166873.589 | 32.40 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.6574841 | 17.89105 | 144301.079 | 11.20 |
|
|||
|
| ^1A2 | 2 | 0.8367013 | 22.76780 | 183634.711 | 70.56 |
|
|||
|
| ^1A2 | 3 | 0.8542721 | 23.24593 | 187491.047 | 94.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6492252 | 17.66632 | 142488.456 | 10.73 |
|
|||
|
| ^3A2 | 2 | 0.8105639 | 22.05657 | 177898.211 | 98.60 |
|
|||
|
| ^3A2 | 3 | 0.8451197 | 22.99688 | 185482.326 | 93.59 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -122.8905047038
|
|||
|
2 ^1A1 -122.6922779849
|
|||
|
3 ^1A1 -122.5301202857
|
|||
|
1 ^3A1 -122.9154655452
|
|||
|
2 ^3A1 -122.7925219995
|
|||
|
3 ^3A1 -122.4442115100
|
|||
|
1 ^1B1 -122.9279908584
|
|||
|
2 ^1B1 -122.6355175991
|
|||
|
3 ^1B1 -122.4558685650
|
|||
|
1 ^3B1 -123.0033787729
|
|||
|
2 ^3B1 -122.7059624407
|
|||
|
3 ^3B1 -122.4756270786
|
|||
|
1 ^1B2 -122.9279908584
|
|||
|
2 ^1B2 -122.6355175991
|
|||
|
3 ^1B2 -122.4558685650
|
|||
|
1 ^3B2 -123.0033787729
|
|||
|
2 ^3B2 -122.7059624407
|
|||
|
3 ^3B2 -122.4756270786
|
|||
|
1 ^1A2 -122.5784750034
|
|||
|
2 ^1A2 -122.3992577847
|
|||
|
3 ^1A2 -122.3816870273
|
|||
|
1 ^3A2 -122.5867339193
|
|||
|
2 ^3A2 -122.4253952024
|
|||
|
3 ^3A2 -122.3908394344
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -122.9854869740
|
|||
|
Total RSTAR energy: -123.2359591012
|
|||
|
Total CC3 energy: -123.2399393059
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3444356 | 9.37257 | 75594.869 | 95.72 |
|
|||
|
| ^1A1 | 2 | 0.5422273 | 14.75475 | 119005.127 | 96.08 |
|
|||
|
| ^1A1 | 3 | 0.6247760 | 17.00102 | 137122.483 | 12.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3196320 | 8.69763 | 70151.116 | 99.16 |
|
|||
|
| ^3A1 | 2 | 0.4439872 | 12.08151 | 97443.919 | 99.57 |
|
|||
|
| ^3A1 | 3 | 0.7946242 | 21.62283 | 174399.862 | 97.77 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3071648 | 8.35838 | 67414.871 | 94.93 |
|
|||
|
| ^1B1 | 2 | 0.5981989 | 16.27782 | 131289.481 | 91.68 |
|
|||
|
| ^1B1 | 3 | 0.7358866 | 20.02449 | 161508.438 | 3.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2325393 | 6.32772 | 51036.487 | 99.47 |
|
|||
|
| ^3B1 | 2 | 0.5289971 | 14.39474 | 116101.437 | 99.37 |
|
|||
|
| ^3B1 | 3 | 0.7160282 | 19.48412 | 157150.015 | 10.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3071648 | 8.35838 | 67414.871 | 94.93 |
|
|||
|
| ^1B2 | 2 | 0.5981989 | 16.27782 | 131289.481 | 91.68 |
|
|||
|
| ^1B2 | 3 | 0.7358866 | 20.02449 | 161508.438 | 3.33 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2325393 | 6.32772 | 51036.487 | 99.47 |
|
|||
|
| ^3B2 | 2 | 0.5289971 | 14.39474 | 116101.437 | 99.37 |
|
|||
|
| ^3B2 | 3 | 0.7160282 | 19.48412 | 157150.015 | 10.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.6247745 | 17.00098 | 137122.148 | 8.35 |
|
|||
|
| ^1A2 | 2 | 0.8269245 | 22.50176 | 181488.942 | 39.22 |
|
|||
|
| ^1A2 | 3 | 0.8551529 | 23.26989 | 187684.370 | 92.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.6137232 | 16.70026 | 134696.662 | 7.64 |
|
|||
|
| ^3A2 | 2 | 0.8105094 | 22.05508 | 177886.250 | 97.56 |
|
|||
|
| ^3A2 | 3 | 0.8376329 | 22.79315 | 183839.172 | 82.27 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -122.8955037382
|
|||
|
2 ^1A1 -122.6977120449
|
|||
|
3 ^1A1 -122.6151632989
|
|||
|
1 ^3A1 -122.9203072997
|
|||
|
2 ^3A1 -122.7959521389
|
|||
|
3 ^3A1 -122.4453150608
|
|||
|
1 ^1B1 -122.9327745512
|
|||
|
2 ^1B1 -122.6417404093
|
|||
|
3 ^1B1 -122.5040527116
|
|||
|
1 ^3B1 -123.0073999578
|
|||
|
2 ^3B1 -122.7109422293
|
|||
|
3 ^3B1 -122.5239111451
|
|||
|
1 ^1B2 -122.9327745512
|
|||
|
2 ^1B2 -122.6417404093
|
|||
|
3 ^1B2 -122.5040527116
|
|||
|
1 ^3B2 -123.0073999578
|
|||
|
2 ^3B2 -122.7109422293
|
|||
|
3 ^3B2 -122.5239111451
|
|||
|
1 ^1A2 -122.6151648253
|
|||
|
2 ^1A2 -122.4130148335
|
|||
|
3 ^1A2 -122.3847863871
|
|||
|
1 ^3A2 -122.6262161527
|
|||
|
2 ^3A2 -122.4294299085
|
|||
|
3 ^3A2 -122.4023063996
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 1353.992 179.319
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 15:32:56 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 22 minutes 34 seconds
|
|||
|
Total wall time used in DALTON: 2 minutes 59 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 15:32:56 2019
|
|||
|
Host name : nazare079.cluster
|