8024 lines
326 KiB
Plaintext
8024 lines
326 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 17:20:26 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/LIH/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=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 2.700
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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: 3.00000
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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 = 3 :
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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: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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3 : 0.00000000 0.00000000 -0.33913075 Isotope 1
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1 : 0.00000000 0.00000000 2.36086925 Isotope 1
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The following elements were found: X Y
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SYMGRP: Point group information
|
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-------------------------------
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@ Full point group is: C(oo,v)
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@ Represented as: C2v
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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* The point group was generated by:
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Reflection in the yz-plane
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Reflection in the xz-plane
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* Group multiplication table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
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E | E C2z Oxz Oyz
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C2z | C2z E Oyz Oxz
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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* Character table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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A1 | 1 1 1 1
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B1 | 1 -1 1 -1
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
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|
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| A1 B1 B2 A2
|
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-----+--------------------
|
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A1 | A1 B1 B2 A2
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B1 | B1 A1 A2 B2
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B2 | B2 A2 A1 B1
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A2 | A2 B2 B1 A1
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|
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Isotopic Masses
|
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---------------
|
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|
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|
Li 7.016005
|
|||
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H 1.007825
|
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|
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Total mass: 8.023830 amu
|
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Natural abundance: 92.486 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
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|
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Number of atom types : 2
|
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Total number of atoms: 2
|
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|
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Basis set used is "cc-pVDZ" from the basis set library.
|
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|
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label atoms charge prim cont basis
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----------------------------------------------------------------------
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Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
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H 1 1.0000 7 5 [4s1p|2s1p]
|
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|
----------------------------------------------------------------------
|
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total: 2 4.0000 34 20
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----------------------------------------------------------------------
|
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Cartesian basis used.
|
|||
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(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
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Threshold for neglecting AO integrals: 1.00D-12
|
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|
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|
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|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3391307518
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 H z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 H x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 H y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li H
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
H : 1.428778 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.428778
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.798967 0.000000 1.000000 0.000000
|
|||
|
IC 1.798967 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 280927.40 MHz ( 9.370730 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 1.111111111111 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 11 4 4 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li pz 6
|
|||
|
5 Li pz 9
|
|||
|
6 Li dxx 10
|
|||
|
7 Li dyy 13
|
|||
|
8 Li dzz 15
|
|||
|
9 H s 16
|
|||
|
10 H s 17
|
|||
|
11 H pz 20
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
12 Li px 4
|
|||
|
13 Li px 7
|
|||
|
14 Li dxz 12
|
|||
|
15 H px 18
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
16 Li py 5
|
|||
|
17 Li py 8
|
|||
|
18 Li dyz 14
|
|||
|
19 H py 19
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
20 Li dxy 11
|
|||
|
|
|||
|
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 1.34347699 3.41477769 11.39047229
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
|||
|
HERMIT - Megabytes written: 0.069
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.03 seconds
|
|||
|
Total wall time used in HERMIT: 0.02 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: 4 1 1 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
|
|||
|
-2.488072 -0.581097 -0.167384 -0.067446
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.130000
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.130000
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:26 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 4
|
|||
|
@ 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 20 | 11 4 4 1
|
|||
|
@ Number of basis functions 20 | 11 4 4 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 4 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 -7.94289091396 5.25D-01 -7.94D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.960603
|
|||
|
@ MULPOP Li 0.61; H -0.61;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.97541932760 1.38D-01 -3.25D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.985502
|
|||
|
@ MULPOP Li 0.23; H -0.23;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.97824787679 2.28D-02 -2.83D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.991066
|
|||
|
@ MULPOP Li 0.07; H -0.07;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.97838459463 2.56D-03 -1.37D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.991586
|
|||
|
@ MULPOP Li 0.04; H -0.04;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.97838673427 1.97D-04 -2.14D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.991567
|
|||
|
@ MULPOP Li 0.03; H -0.03;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.97838674577 2.07D-05 -1.15D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.991568
|
|||
|
@ MULPOP Li 0.04; H -0.04;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.97838674593 2.44D-06 -1.60D-10 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.991567
|
|||
|
@ MULPOP Li 0.04; H -0.04;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.97838674593 2.50D-07 -1.46D-12 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 8 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.978386745928 2.50D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.43915721 -0.30931472 0.00450789 0.09890239 0.15143976
|
|||
|
0.30332278 0.37084475 0.70665601 0.72863742 0.94690694
|
|||
|
2.04157740
|
|||
|
|
|||
|
2 B1 0.04410546 0.18186464 0.36528374 1.80617656
|
|||
|
|
|||
|
3 B2 0.04410546 0.18186464 0.36528374 1.80617656
|
|||
|
|
|||
|
4 A2 0.37084475
|
|||
|
|
|||
|
E(LUMO) : 0.00450789 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.30931472 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.31382261 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.016 0.004
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.978386745928
|
|||
|
@ Nuclear repulsion: 1.111111111111
|
|||
|
@ Electronic energy: -9.089497857040
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000250157
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:26 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 Li :s 0.9963 -0.0256 0.1175 -0.0114 -0.3265 -0.2434 -0.0000
|
|||
|
2 Li :s -0.0053 0.3516 0.0616 0.0029 -1.1378 -0.7107 -0.0000
|
|||
|
3 Li :s -0.0032 0.0923 -0.8411 0.7546 1.5731 0.4260 0.0000
|
|||
|
4 Li :pz -0.0171 0.3214 0.1736 -0.3329 0.8765 -0.6309 -0.0000
|
|||
|
5 Li :pz 0.0033 -0.0088 0.4984 1.0833 -0.3550 0.2432 -0.0000
|
|||
|
6 Li :dxx 0.0001 -0.0232 0.0113 -0.0177 -0.0885 -0.2531 -0.5000
|
|||
|
7 Li :dyy 0.0001 -0.0232 0.0113 -0.0177 -0.0885 -0.2531 0.5000
|
|||
|
8 Li :dzz -0.0049 0.0323 -0.0313 0.0091 -0.0706 0.3956 -0.0000
|
|||
|
9 H :s 0.0094 0.6986 0.1163 -0.1610 0.0310 0.1691 0.0000
|
|||
|
10 H :s 0.0129 -0.1682 0.0741 -0.4462 -0.4252 0.2501 0.0000
|
|||
|
11 H :pz -0.0012 -0.0164 -0.0038 0.0071 0.0256 0.0025 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 Li :s -1.6479 0.3931 0.3809 -1.3020
|
|||
|
2 Li :s -4.8357 -0.3420 1.6535 -3.3959
|
|||
|
3 Li :s -0.1454 -0.5056 -0.1675 0.0898
|
|||
|
4 Li :pz -2.1513 2.1266 0.6546 -1.8802
|
|||
|
5 Li :pz -0.0018 -0.1267 -0.3227 0.1913
|
|||
|
6 Li :dxx 1.0102 0.4010 -0.5151 0.6052
|
|||
|
7 Li :dyy 1.0102 0.4010 -0.5151 0.6052
|
|||
|
8 Li :dzz 0.0176 1.4632 -0.0144 -0.0701
|
|||
|
9 H :s -0.4991 -0.3699 -2.4022 -0.0201
|
|||
|
10 H :s 4.0089 -2.8231 1.8171 2.7065
|
|||
|
11 H :pz 0.0159 -0.0046 0.0420 -1.2184
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :px 0.0697 -1.2707 0.1479 -0.2457
|
|||
|
2 Li :px 0.9530 0.8578 -0.0496 0.0803
|
|||
|
3 Li :dxz -0.0517 0.1138 0.9959 -0.3254
|
|||
|
4 H :px 0.0087 -0.0099 -0.0106 1.0728
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :py 0.0697 -1.2707 0.1479 -0.2457
|
|||
|
2 Li :py 0.9530 0.8578 -0.0496 0.0803
|
|||
|
3 Li :dyz -0.0517 0.1138 0.9959 -0.3254
|
|||
|
4 H :py 0.0087 -0.0099 -0.0106 1.0728
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Li :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.04 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:26 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -8.0030320840210649
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -8.0030303880245164
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -8.0031402424197484
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -8.0031501038244812
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -8.0031475430727159
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -8.0031478081166405
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -8.0031478373309994
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -8.0031478309444815
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -8.003147830944
|
|||
|
Final 2-norm of the CC vector function: 1.36797191D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9783867459
|
|||
|
|
|||
|
Total MP2 energy: -8.0030320840
|
|||
|
|
|||
|
Total CC2 energy: -8.0031478309
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1448919312 3.9427100101
|
|||
|
2 0.2523955360 6.8680319018
|
|||
|
3 0.2868095371 7.8044845079
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.858255899696744
|
|||
|
@@ 1 2 -7.750752294988170
|
|||
|
@@ 1 3 -7.716338293889724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9427 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2037 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0341
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.936501 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.257467 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.092615 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.119419 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078893 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.063391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196167
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8680 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2643 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7357 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9627
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.969669 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.050806 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118010 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.034512 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.052322 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.056928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9818
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197245
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8045 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8405
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.271072 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.930468 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.101711 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.114603 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.082610 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.069604 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195864
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040464
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1255140279 3.4154104366
|
|||
|
2 0.2201919195 5.9917269216
|
|||
|
3 0.2871156487 7.8128142283
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.877633803055794
|
|||
|
@@ 1 2 -7.782955911439803
|
|||
|
@@ 1 3 -7.716032182286843
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4976 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0017 % / 0.5007 %
|
|||
|
|
|||
|
||T1||/||T2|| : 14.0727
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.895860 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.334615 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.214091 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.040372 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037119 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.032890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199497
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014176
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4002 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0010 % / 0.5989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8731
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.306379 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.905866 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.225315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.055526 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.018347 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.024361 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.018438 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.032328 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199399
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015490
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8128 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0425 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0017 % / 0.9558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1707
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.279890 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.943058 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.036275 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.039276 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.054470 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.041718 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.034298 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199040
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019570
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1823427109 4.9617975634
|
|||
|
2 0.2875750596 7.8253154367
|
|||
|
3 0.4535915394 12.3428536532
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.820805120072529
|
|||
|
@@ 2 2 -7.715572771318178
|
|||
|
@@ 2 3 -7.549556291535796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5035 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.909811 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.352916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.096830 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.121825 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.085926 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067029 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.047483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195452
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0464 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.354658 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.912491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.068519 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.083315 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.092630 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.093936 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.069890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196007
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039767
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5756
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.982407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.047346 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.043080 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.059530 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084236 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.076559 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.076608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9958
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196859
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035307
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.250
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1633281256 4.4443843769
|
|||
|
2 0.2757739815 7.5041917658
|
|||
|
3 0.4069273796 11.0730572712
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.839819705383535
|
|||
|
@@ 2 2 -7.727373849442245
|
|||
|
@@ 2 3 -7.596220451369341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4331 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0013 % / 0.5656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2433
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.857475 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.470501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029875 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.044714 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.029708 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.029788 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199432
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015059
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1735 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0012 % / 0.8253 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.494438 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.844022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027428 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039655 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.024021 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.020476 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.031660 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.042889 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.029219 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027691 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199172
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3876 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0012 % / 0.6111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7398
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | -0.249573 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.961190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021099 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019032 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.034490 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.039692 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031014 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199387
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015651
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1823427109 4.9617975634
|
|||
|
2 0.2875750596 7.8253154367
|
|||
|
3 0.4535915394 12.3428536532
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.820805120072526
|
|||
|
@@ 3 2 -7.715572771318177
|
|||
|
@@ 3 3 -7.549556291535795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9618 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5035 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4965 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6086
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.909811 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.352916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.096830 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.121825 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.085926 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.067029 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.047483 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195452
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.8253 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0464 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9536 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9288
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.354658 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.912491 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.068519 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.083315 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.092630 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.093936 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.069890 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9962
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196007
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039767
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3429 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8835 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1165 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5756
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.982407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.047346 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.043080 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.059530 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084236 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.076559 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.076608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9958
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196859
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035307
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.250
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1633281256 4.4443843769
|
|||
|
2 0.2757739815 7.5041917658
|
|||
|
3 0.4069273796 11.0730572712
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.839819705383535
|
|||
|
@@ 3 2 -7.727373849442245
|
|||
|
@@ 3 3 -7.596220451369341
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4331 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0013 % / 0.5656 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.2433
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.857475 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.470501 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.029875 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.044714 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.029708 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.029788 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199432
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015059
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1735 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0012 % / 0.8253 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.9542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.494438 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.844022 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027428 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.039655 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.024021 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.020476 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.031660 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.042889 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.029219 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027691 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199172
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0731 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3876 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0012 % / 0.6111 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7398
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | -0.249573 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.961190 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021099 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019032 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.034490 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.039692 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031014 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.025731 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9957
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199387
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015651
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 40
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4404997003 11.9866065902
|
|||
|
2 0.7075195182 19.2525854450
|
|||
|
3 0.8445995362 22.9827224822
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.562648130609032
|
|||
|
@@ 4 2 -7.295628312774328
|
|||
|
@@ 4 3 -7.158548294775845
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9866 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3308 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6692 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5185
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.976374 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.051739 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.044079 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.044079 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.053399 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.087896 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.101570 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.100598 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.069537 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9979
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195275
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043217
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2526 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2309 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7691 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0481
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.048057 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998672 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
Printed all single excitations greater than 0.009611
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199769
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.707106 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707107 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.139
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.140
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4389910711 11.9455546993
|
|||
|
2 0.7068403547 19.2341044664
|
|||
|
3 0.8445995743 22.9827235199
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.564156759887654
|
|||
|
@@ 4 2 -7.296307476260115
|
|||
|
@@ 4 3 -7.158548256642455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.9456 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3760 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0010 % / 0.6230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6194
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.996875 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.034931 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.045911 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.037794 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.034624 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199375
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015799
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 19.2341 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.9827 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0007
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0031478309444815
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -8.0089764496270988
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -8.0113520175165025
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -8.0114709762519354
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -8.0115358385361084
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -8.0115289908029155
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -8.0115275950619065
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -8.0115297440033597
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -8.0115302775793840
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -8.0115302359918807
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -8.0115302201505045
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -8.0115302227941019
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -8.011530222794
|
|||
|
Final 2-norm of the CC vector function: 3.71189910D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9783867459
|
|||
|
|
|||
|
Total RSTAR energy: -8.0031478309
|
|||
|
|
|||
|
Total CCSD energy: -8.0115302228
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
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 0.1357868758 3.6949488494
|
|||
|
2 0.2432481768 6.6191195979
|
|||
|
3 0.2800798241 7.6213597019
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.875743346946329
|
|||
|
@@ 1 2 -7.768282045970018
|
|||
|
@@ 1 3 -7.731450398735472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6949 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1597 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8403 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2112
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.907848 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.256337 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115072 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.174966 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.134723 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190955
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6191 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9897 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0103 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6421
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.943053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.089774 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.167956 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.103571 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.056518 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.116914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192862
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052954
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6214 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7561 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3362
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.278773 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.904173 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.116519 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.158327 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.132005 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128150 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191579
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057424
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
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 0.1225288413 3.3341793764
|
|||
|
2 0.2171317635 5.9084558420
|
|||
|
3 0.2797005309 7.6110386098
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.889001381533260
|
|||
|
@@ 1 2 -7.794398459248292
|
|||
|
@@ 1 3 -7.731829691903902
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3342 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7586 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0023 % / 1.2391 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9192
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.902942 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.304041 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.226480 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059192 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056037 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059579 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198755
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5660 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0010 % / 1.4331 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2905
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.252131 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.919239 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.222427 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.077607 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024713 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044852 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.025291 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.054663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198561
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023950
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6110 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7979 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0021 % / 2.2001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6641
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.288821 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.932524 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038631 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.058517 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.079943 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.066903 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065353 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197786
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029679
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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 0.1732464294 4.7142751542
|
|||
|
2 0.2791702364 7.5966085630
|
|||
|
3 0.4438677159 12.0782549569
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.838283793365051
|
|||
|
@@ 2 2 -7.732359986381871
|
|||
|
@@ 2 3 -7.567662506853412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6173 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1077
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.878553 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.361890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118549 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162424 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.127845 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126049 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065743 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061262
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2991 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2393
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.371716 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.878972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076352 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.118857 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143608 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142570 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191101
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6848 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3152 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3206
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.954343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.104979 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159292 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139691 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057672
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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 0.1579062201 4.2968468247
|
|||
|
2 0.2693688146 7.3298983070
|
|||
|
3 0.4006349895 10.9018326263
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.853624002678387
|
|||
|
@@ 2 2 -7.742161408239477
|
|||
|
@@ 2 3 -7.610895233328898
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2968 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0017 % / 1.7001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.856550 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.465024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048742 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.069919 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053180 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056306 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030086 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027719 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198291
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3299 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9904 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.0081 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.483707 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.845979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031832 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047328 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034324 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037211 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050433 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069743 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053577 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197980
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1804 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0014 % / 1.8182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3456
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | -0.220853 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.962648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030306 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028984 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027717 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059965 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070713 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054664 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198172
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026978
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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 0.1732464294 4.7142751542
|
|||
|
2 0.2791702364 7.5966085630
|
|||
|
3 0.4438677159 12.0782549569
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.838283793365051
|
|||
|
@@ 3 2 -7.732359986381873
|
|||
|
@@ 3 3 -7.567662506853411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7143 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6173 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3827 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1077
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.878553 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.361890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118549 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162424 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.127845 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126049 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065743 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9924
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190386
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061262
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5966 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2991 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2393
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.371716 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.878972 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076352 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.118857 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143608 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142570 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191101
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0783 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6848 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3152 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3206
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.954343 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.104979 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159292 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139691 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143242 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191504
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057672
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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 0.1579062201 4.2968468247
|
|||
|
2 0.2693688146 7.3298983070
|
|||
|
3 0.4006349895 10.9018326263
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.853624002678385
|
|||
|
@@ 3 2 -7.742161408239477
|
|||
|
@@ 3 3 -7.610895233328897
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2968 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2983 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0017 % / 1.7001 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.6002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.856550 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.465024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048742 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.069919 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053180 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056306 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030086 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027719 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198291
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3299 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9904 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.0081 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9829
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.483707 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.845979 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031832 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047328 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034324 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037211 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050433 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069743 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053577 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197980
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1804 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0014 % / 1.8182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3456
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | -0.220853 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.962648 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030306 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028984 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027717 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.059965 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070713 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054664 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050197 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198172
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026978
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
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 0.4285179622 11.6605669115
|
|||
|
2 0.5961291656 16.2214997646
|
|||
|
3 0.6925034558 18.8439776038
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.583012260549998
|
|||
|
@@ 4 2 -7.415401057169843
|
|||
|
@@ 4 3 -7.319026766944591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.4104 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.5896 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9057
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.945570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069775 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116277 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.156984 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134410 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189114
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065083
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.2215 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9233 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0767 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0965
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.096088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.564805 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.438063 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.255823 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.438063 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.228269 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.255823 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9461
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019218
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8440 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.630477 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.305559 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.630477 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.305559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9908
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
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 0.4292615929 11.6808021299
|
|||
|
2 0.5799312934 15.7807332410
|
|||
|
3 0.6974590161 18.9788252567
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.582268629932495
|
|||
|
@@ 4 2 -7.431598929361513
|
|||
|
@@ 4 3 -7.314071206736132
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6808 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9030 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0012 % / 2.0958 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8329
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.989459 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061711 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082676 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069669 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197892
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0038 % / 99.9962 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.555717 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.442815 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.272398 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.442820 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.267331 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.272391 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9596
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1806 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 99.8178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0425
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.042498 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.628809 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.302345 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.628818 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.302339 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9876
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008500
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199819
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0115302227941019
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -8.0115438064596294
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -8.0115461835144295
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -8.0115470646794034
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -8.0115473767423531
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -8.0115474358762686
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -8.0115474220775447
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -8.0115474237622237
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -8.011547423762
|
|||
|
Final 2-norm of the CC vector function: 2.73791252D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9783867459
|
|||
|
|
|||
|
Total RSTAR energy: -8.0115302228
|
|||
|
|
|||
|
Total CC3 energy: -8.0115474238
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
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= 0.280080
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1357140026 3.6929658686
|
|||
|
2 0.2432440583 6.6190075272
|
|||
|
3 0.2800513884 7.6205859293
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.875833421120441
|
|||
|
@@ 1 2 -7.768303365463634
|
|||
|
@@ 1 3 -7.731496035325672
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1139 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2021
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.907525 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.256422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115472 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.175487 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.135042 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190907
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059619
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9690 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0310 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6363
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.942931 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.090004 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.168260 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.103749 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.056523 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.116979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192841
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7211 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3285
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.279001 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.904008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.116896 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.158726 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.132311 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128260 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191542
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057546
|
|||
|
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= 0.280051
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.135714 3.692966
|
|||
|
2 0.243244 6.619008
|
|||
|
3 0.280051 7.620586
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.731496035034072
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1139 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2021
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.907525 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.256422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115472 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.175487 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.135042 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190907
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059619
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9690 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0310 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6363
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.942931 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.090004 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.168260 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.103749 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.056523 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.116979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192841
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053032
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.7211 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.2789 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3285
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.279001 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.904008 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.116896 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.158726 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.132311 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | -0.128260 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191542
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057546
|
|||
|
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= 0.243244
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.135715 3.692981
|
|||
|
2 0.243244 6.619004
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.768303482829426
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1139 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2021
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.907526 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.256422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115472 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.175486 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.135042 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190907
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059619
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6190 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.9690 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.0310 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.6363
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.942931 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.090004 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.168260 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.103749 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.056523 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | -0.116979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9763
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192841
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053032
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.135715
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.135716 3.693026
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.875831228744953
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.6930 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1139 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8861 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2021
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.907526 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.256422 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.115472 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.175486 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.135042 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | -0.123816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9834
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190907
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059619
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
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= 0.279701
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1225537366 3.3348568137
|
|||
|
2 0.2171552561 5.9090951075
|
|||
|
3 0.2796738419 7.6103123656
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.888993687134319
|
|||
|
@@ 1 2 -7.794392167640369
|
|||
|
@@ 1 3 -7.731873581854853
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.2443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9001
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.902925 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.303869 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.226690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059357 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056173 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198749
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022331
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5615 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0010 % / 1.4375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2774
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.251970 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.919235 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.222486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.077790 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024764 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044897 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.025291 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.054684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198556
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7872 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0021 % / 2.2106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6477
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.288917 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.932412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038724 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.058746 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.080149 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.067076 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197775
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029751
|
|||
|
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= 0.279674
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.122554 3.334857
|
|||
|
2 0.217155 5.909095
|
|||
|
3 0.279674 7.610312
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.731873582120702
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3349 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.2443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9001
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.902925 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.303869 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.226690 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059357 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056173 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198749
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022331
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9091 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5615 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0010 % / 1.4375 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2774
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.251970 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.919235 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.222486 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.077790 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024764 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044897 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.025291 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.054684 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198556
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023988
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7872 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0021 % / 2.2106 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6477
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.288917 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.932412 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038724 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.058746 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.080149 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.067076 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | -0.065425 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9864
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197775
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029751
|
|||
|
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= 0.217155
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.122550 3.334750
|
|||
|
2 0.217149 5.908918
|
|||
|
|
|||
|
Converged root to diff. 0.000006 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.794398658924424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.2448 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8984
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.902933 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.303839 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.226700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059378 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056181 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198749
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022335
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9089 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5606 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0010 % / 1.4384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2748
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.251911 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.919245 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.222474 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.077818 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.024773 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.044918 |
|
|||
|
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.025284 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | -0.054696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9850
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198555
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023995
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.122550
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.122549 3.334718
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.888998787020570
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3347 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7528 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0024 % / 1.2448 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8984
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.902933 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.303839 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.226700 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059378 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.056181 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | -0.059618 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198749
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022335
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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= 0.443868
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1732068517 4.7131981900
|
|||
|
2 0.2791190890 7.5952167703
|
|||
|
3 0.4438552351 12.0779153357
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.838340572039425
|
|||
|
@@ 2 2 -7.732428334793500
|
|||
|
@@ 2 3 -7.567692188670849
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5813 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.878223 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.362188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118909 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162747 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126117 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065955 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190348
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061380
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2693 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.372061 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.878655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076581 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143872 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142759 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059096
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6525 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3136
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.954185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.105295 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159641 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139977 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191471
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057784
|
|||
|
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= 0.443855
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.173207 4.713198
|
|||
|
2 0.279119 7.595217
|
|||
|
3 0.443855 12.077915
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.567692188588147
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5813 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.878223 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.362188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118909 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162747 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126117 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065955 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190348
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061380
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2693 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.372061 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.878655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076581 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143872 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142759 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059096
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6525 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3136
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.954185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.105295 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159641 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139977 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191471
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057784
|
|||
|
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= 0.279119
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.173209 4.713255
|
|||
|
2 0.279121 7.595278
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.732426097349277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5813 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.878228 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.362176 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118910 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162748 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126118 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065953 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190348
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061380
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5953 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2693 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.372049 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.878661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076579 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143873 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142760 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059096
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.173209
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.173210 4.713289
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.838337248704312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5813 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.878228 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.362176 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118910 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162748 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126118 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065953 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190348
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061380
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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= 0.400635
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1578901422 4.2964093220
|
|||
|
2 0.2693453990 7.3292611383
|
|||
|
3 0.4006195342 10.9014120675
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.853657281574415
|
|||
|
@@ 2 2 -7.742202024726835
|
|||
|
@@ 2 3 -7.610927889548144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5837
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.856380 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.465253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048911 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070071 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030188 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9825 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.0160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.483895 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.845844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031973 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047467 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034401 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197972
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1711 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 1.8274 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3266
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | -0.220679 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.962646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030468 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029095 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027739 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060176 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070856 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054761 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198163
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027047
|
|||
|
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= 0.400620
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157890 4.296409
|
|||
|
2 0.269345 7.329261
|
|||
|
3 0.400620 10.901412
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.610927889685072
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5837
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.856380 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.465253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048911 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070071 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030188 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9825 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.0160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.483895 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.845844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031973 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047467 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034401 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197972
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1711 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 1.8274 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3266
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | -0.220679 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.962646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030468 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029095 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027739 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060176 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070856 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054761 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198163
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027047
|
|||
|
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= 0.269345
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157889 4.296385
|
|||
|
2 0.269345 7.329239
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.742202840666451
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5836
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.856385 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.465246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048912 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070072 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030187 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9825 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.0160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.483888 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.845848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031972 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047466 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034400 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197972
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028408
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.157889
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157889 4.296365
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.853658896305277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5836
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.856385 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.465246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048912 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070072 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030187 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026146
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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= 0.443868
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1732068517 4.7131981900
|
|||
|
2 0.2791190890 7.5952167703
|
|||
|
3 0.4438552351 12.0779153357
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.838340572039424
|
|||
|
@@ 3 2 -7.732428334793499
|
|||
|
@@ 3 3 -7.567692188670850
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5813 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.878223 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.362188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118909 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162747 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126117 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065955 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190348
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061380
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2693 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.372061 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.878655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076581 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143872 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142759 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059096
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6525 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3136
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.954185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.105295 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159641 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139977 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191471
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057784
|
|||
|
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= 0.443855
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.173207 4.713198
|
|||
|
2 0.279119 7.595217
|
|||
|
3 0.443855 12.077915
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.567692188588148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5813 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.878223 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.362188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118909 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162747 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126117 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065955 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190348
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061380
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5952 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2693 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.372061 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.878655 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076581 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143872 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142759 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127168 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059096
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.0779 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6525 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3475 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3136
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.954185 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.105295 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.159641 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.139977 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.143324 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9936
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191471
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057784
|
|||
|
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= 0.279119
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.173209 4.713255
|
|||
|
2 0.279121 7.595278
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.732426097349278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5813 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.878228 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.362176 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118910 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162748 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126118 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065953 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190348
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061380
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.5953 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2693 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7307 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2332
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.372049 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.878661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076579 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.119184 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.143873 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.142760 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | -0.127169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9939
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191070
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059096
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.173209
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.173210 4.713289
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.838337248704312
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5813 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4187 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1012
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.878228 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.362176 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.118910 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.162748 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.128074 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | -0.126118 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.065953 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.070581 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9923
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190348
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061380
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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= 0.400635
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1578901422 4.2964093220
|
|||
|
2 0.2693453990 7.3292611383
|
|||
|
3 0.4006195342 10.9014120675
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.853657281574415
|
|||
|
@@ 3 2 -7.742202024726835
|
|||
|
@@ 3 3 -7.610927889548144
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5837
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.856380 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.465253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048911 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070071 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030188 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9825 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.0160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.483895 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.845844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031973 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047467 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034401 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197972
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1711 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 1.8274 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3266
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | -0.220679 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.962646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030468 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029095 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027739 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060176 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070856 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054761 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198163
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027047
|
|||
|
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= 0.400620
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157890 4.296409
|
|||
|
2 0.269345 7.329261
|
|||
|
3 0.400620 10.901412
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.610927889685073
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5837
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.856380 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.465253 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048911 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070071 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030188 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3293 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9825 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.0160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.483895 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.845844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031973 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047467 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034401 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197972
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028408
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1711 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 1.8274 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.3266
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | -0.220679 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.962646 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030468 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029095 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.027739 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.060176 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.070856 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.054761 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | -0.050245 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198163
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027047
|
|||
|
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= 0.269345
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157889 4.296385
|
|||
|
2 0.269345 7.329239
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.742202840666451
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5836
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.856385 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.465246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048912 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070072 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030187 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026146
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3292 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9825 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.0160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9689
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.483888 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.845848 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031972 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047466 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.034400 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.037241 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.050593 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.069862 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.053685 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.053768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9842
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197972
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028408
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.157889
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.157889 4.296365
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.853658896305277
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2964 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2909 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0017 % / 1.7073 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5836
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.856385 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.465246 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.048912 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.070072 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.053293 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | 0.056340 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030187 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.027797 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.026934 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026146
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
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= 0.692503
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4284790392 11.6595077610
|
|||
|
2 0.5948592106 16.1869425318
|
|||
|
3 0.6912442939 18.8097140640
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.583068384583795
|
|||
|
@@ 4 2 -7.416688213115108
|
|||
|
@@ 4 3 -7.320303129870698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3656 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.945333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069990 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116558 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.157225 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134561 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189067
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065221
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1869 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9321 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.096542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.565647 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.438255 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.254878 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.438255 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.228051 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.254878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019309
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199066
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.630983 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.304627 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.630983 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.304627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.691244
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428479 11.659508
|
|||
|
2 0.594860 16.186956
|
|||
|
3 0.691245 18.809727
|
|||
|
|
|||
|
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 -7.320302658720212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3656 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6344 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.945333 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069990 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116558 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.157225 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134561 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129320 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189067
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065221
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9321 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0679 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.096542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.565647 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.438255 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.254878 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.438255 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.228051 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.254878 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019309
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199066
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.8097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.630983 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.304627 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.630983 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.304627 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
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= 0.594860
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428480 11.659546
|
|||
|
2 0.594895 16.187924
|
|||
|
|
|||
|
Converged root to diff. -0.000036 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.416652139197820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3659 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6341 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8989
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.945335 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069982 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116562 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.157228 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134563 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129322 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189067
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065220
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 16.1879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9317 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.0683 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0970
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.096525 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.565639 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.438252 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.254914 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.438252 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.228028 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.254914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019305
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199066
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.428480
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.428483 11.659607
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.583064731295618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6596 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.3665 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.6335 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8990
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.945338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.069973 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.116556 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.157225 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.134557 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | -0.129331 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189068
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065218
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
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= 0.697459
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4292561509 11.6806540462
|
|||
|
2 0.5786335780 15.7454206073
|
|||
|
3 0.6962065014 18.9447425997
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.582291272879384
|
|||
|
@@ 4 2 -7.432913845779916
|
|||
|
@@ 4 3 -7.315340922339774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0012 % / 2.1046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8182
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.989415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061930 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082877 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069801 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197883
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029023
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0037 % / 99.9963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.556523 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.443115 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.271483 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.443116 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.267494 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9447 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1804 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 99.8180 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0425
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.042475 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629318 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.301415 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629318 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.301413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199820
|
|||
|
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= 0.696207
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429256 11.680654
|
|||
|
2 0.578634 15.745434
|
|||
|
3 0.696207 18.944755
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.315340456436937
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6807 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0012 % / 2.1046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8182
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.989415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061930 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082877 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069801 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197883
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029023
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0037 % / 99.9963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.556523 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.443115 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.271483 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.443116 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.267494 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.9448 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1804 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 99.8180 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0425
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.042475 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629318 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.301415 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629318 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.301413 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.008495
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199820
|
|||
|
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= 0.578634
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429255 11.680620
|
|||
|
2 0.578678 15.746637
|
|||
|
|
|||
|
Converged root to diff. -0.000044 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.432869158472037
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6806 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0012 % / 2.1046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8182
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.989415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061930 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082877 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069801 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197883
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029023
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7466 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0037 % / 99.9963 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.556510 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.443111 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.271518 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.443111 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.267470 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.271517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9599
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.429255
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.429253 11.680580
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.582293990419423
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6806 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8942 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0012 % / 2.1046 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8182
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.989415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.061930 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.082877 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.069801 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | 0.067816 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9996
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197883
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029023
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9783867459
|
|||
|
Total MP2 energy: -8.0030320840
|
|||
|
Total CC2 energy: -8.0031478309
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1448919 | 3.94271 | 31800.103 | 96.20 |
|
|||
|
| ^1A1 | 2 | 0.2523955 | 6.86803 | 55394.417 | 97.26 |
|
|||
|
| ^1A1 | 3 | 0.2868095 | 7.80448 | 62947.417 | 95.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1255140 | 3.41541 | 27547.145 | 99.50 |
|
|||
|
| ^3A1 | 2 | 0.2201919 | 5.99173 | 48326.540 | 99.40 |
|
|||
|
| ^3A1 | 3 | 0.2871156 | 7.81281 | 63014.601 | 99.04 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1823427 | 4.96180 | 40019.599 | 95.50 |
|
|||
|
| ^1B1 | 2 | 0.2875751 | 7.82532 | 63115.430 | 96.05 |
|
|||
|
| ^1B1 | 3 | 0.4535915 | 12.34285 | 99551.835 | 96.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1633281 | 4.44438 | 35846.380 | 99.43 |
|
|||
|
| ^3B1 | 2 | 0.2757740 | 7.50419 | 60525.392 | 99.17 |
|
|||
|
| ^3B1 | 3 | 0.4069274 | 11.07306 | 89310.236 | 99.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1823427 | 4.96180 | 40019.599 | 95.50 |
|
|||
|
| ^1B2 | 2 | 0.2875751 | 7.82532 | 63115.430 | 96.05 |
|
|||
|
| ^1B2 | 3 | 0.4535915 | 12.34285 | 99551.835 | 96.88 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1633281 | 4.44438 | 35846.380 | 99.43 |
|
|||
|
| ^3B2 | 2 | 0.2757740 | 7.50419 | 60525.392 | 99.17 |
|
|||
|
| ^3B2 | 3 | 0.4069274 | 11.07306 | 89310.236 | 99.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4404997 | 11.98661 | 96678.508 | 95.33 |
|
|||
|
| ^1A2 | 2 | 0.7075195 | 19.25259 | 155282.584 | 0.23 |
|
|||
|
| ^1A2 | 3 | 0.8445995 | 22.98272 | 185368.170 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4389911 | 11.94555 | 96347.403 | 99.38 |
|
|||
|
| ^3A2 | 2 | 0.7068404 | 19.23410 | 155133.525 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.8445996 | 22.98272 | 185368.179 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8582558997
|
|||
|
2 ^1A1 -7.7507522950
|
|||
|
3 ^1A1 -7.7163382939
|
|||
|
1 ^3A1 -7.8776338031
|
|||
|
2 ^3A1 -7.7829559114
|
|||
|
3 ^3A1 -7.7160321823
|
|||
|
1 ^1B1 -7.8208051201
|
|||
|
2 ^1B1 -7.7155727713
|
|||
|
3 ^1B1 -7.5495562915
|
|||
|
1 ^3B1 -7.8398197054
|
|||
|
2 ^3B1 -7.7273738494
|
|||
|
3 ^3B1 -7.5962204514
|
|||
|
1 ^1B2 -7.8208051201
|
|||
|
2 ^1B2 -7.7155727713
|
|||
|
3 ^1B2 -7.5495562915
|
|||
|
1 ^3B2 -7.8398197054
|
|||
|
2 ^3B2 -7.7273738494
|
|||
|
3 ^3B2 -7.5962204514
|
|||
|
1 ^1A2 -7.5626481306
|
|||
|
2 ^1A2 -7.2956283128
|
|||
|
3 ^1A2 -7.1585482948
|
|||
|
1 ^3A2 -7.5641567599
|
|||
|
2 ^3A2 -7.2963074763
|
|||
|
3 ^3A2 -7.1585482566
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9783867459
|
|||
|
Total RSTAR energy: -8.0031478309
|
|||
|
Total CCSD energy: -8.0115302228
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1357869 | 3.69495 | 29801.774 | 91.16 |
|
|||
|
| ^1A1 | 2 | 0.2432482 | 6.61912 | 53386.803 | 92.99 |
|
|||
|
| ^1A1 | 3 | 0.2800798 | 7.62136 | 61470.416 | 91.76 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1225288 | 3.33418 | 26891.972 | 98.76 |
|
|||
|
| ^3A1 | 2 | 0.2171318 | 5.90846 | 47654.913 | 98.57 |
|
|||
|
| ^3A1 | 3 | 0.2797005 | 7.61104 | 61387.170 | 97.80 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1732464 | 4.71428 | 38023.196 | 90.62 |
|
|||
|
| ^1B1 | 2 | 0.2791702 | 7.59661 | 61270.784 | 91.30 |
|
|||
|
| ^1B1 | 3 | 0.4438677 | 12.07825 | 97417.702 | 91.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1579062 | 4.29685 | 34656.409 | 98.30 |
|
|||
|
| ^3B1 | 2 | 0.2693688 | 7.32990 | 59119.621 | 97.99 |
|
|||
|
| ^3B1 | 3 | 0.4006350 | 10.90183 | 87929.216 | 98.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1732464 | 4.71428 | 38023.196 | 90.62 |
|
|||
|
| ^1B2 | 2 | 0.2791702 | 7.59661 | 61270.784 | 91.30 |
|
|||
|
| ^1B2 | 3 | 0.4438677 | 12.07825 | 97417.702 | 91.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1579062 | 4.29685 | 34656.409 | 98.30 |
|
|||
|
| ^3B2 | 2 | 0.2693688 | 7.32990 | 59119.621 | 97.99 |
|
|||
|
| ^3B2 | 3 | 0.4006350 | 10.90183 | 87929.216 | 98.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4285180 | 11.66057 | 94048.821 | 89.41 |
|
|||
|
| ^1A2 | 2 | 0.5961292 | 16.22150 | 130835.228 | 0.92 |
|
|||
|
| ^1A2 | 3 | 0.6925035 | 18.84398 | 151986.939 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4292616 | 11.68080 | 94212.029 | 97.90 |
|
|||
|
| ^3A2 | 2 | 0.5799313 | 15.78073 | 127280.206 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6974590 | 18.97883 | 153074.559 | 0.18 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8757433469
|
|||
|
2 ^1A1 -7.7682820460
|
|||
|
3 ^1A1 -7.7314503987
|
|||
|
1 ^3A1 -7.8890013815
|
|||
|
2 ^3A1 -7.7943984592
|
|||
|
3 ^3A1 -7.7318296919
|
|||
|
1 ^1B1 -7.8382837934
|
|||
|
2 ^1B1 -7.7323599864
|
|||
|
3 ^1B1 -7.5676625069
|
|||
|
1 ^3B1 -7.8536240027
|
|||
|
2 ^3B1 -7.7421614082
|
|||
|
3 ^3B1 -7.6108952333
|
|||
|
1 ^1B2 -7.8382837934
|
|||
|
2 ^1B2 -7.7323599864
|
|||
|
3 ^1B2 -7.5676625069
|
|||
|
1 ^3B2 -7.8536240027
|
|||
|
2 ^3B2 -7.7421614082
|
|||
|
3 ^3B2 -7.6108952333
|
|||
|
1 ^1A2 -7.5830122605
|
|||
|
2 ^1A2 -7.4154010572
|
|||
|
3 ^1A2 -7.3190267669
|
|||
|
1 ^3A2 -7.5822686299
|
|||
|
2 ^3A2 -7.4315989294
|
|||
|
3 ^3A2 -7.3140712067
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9783867459
|
|||
|
Total RSTAR energy: -8.0115302228
|
|||
|
Total CC3 energy: -8.0115474238
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1357162 | 3.69303 | 29786.262 | 91.11 |
|
|||
|
| ^1A1 | 2 | 0.2432439 | 6.61900 | 53385.874 | 92.97 |
|
|||
|
| ^1A1 | 3 | 0.2800514 | 7.62059 | 61464.175 | 91.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1225486 | 3.33472 | 26896.317 | 98.75 |
|
|||
|
| ^3A1 | 2 | 0.2171488 | 5.90892 | 47658.645 | 98.56 |
|
|||
|
| ^3A1 | 3 | 0.2796738 | 7.61031 | 61381.313 | 97.79 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1732102 | 4.71329 | 38015.239 | 90.58 |
|
|||
|
| ^1B1 | 2 | 0.2791213 | 7.59528 | 61260.050 | 91.27 |
|
|||
|
| ^1B1 | 3 | 0.4438552 | 12.07792 | 97414.963 | 91.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1578885 | 4.29637 | 34652.526 | 98.29 |
|
|||
|
| ^3B1 | 2 | 0.2693446 | 7.32924 | 59114.303 | 97.98 |
|
|||
|
| ^3B1 | 3 | 0.4006195 | 10.90141 | 87925.824 | 98.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1732102 | 4.71329 | 38015.239 | 90.58 |
|
|||
|
| ^1B2 | 2 | 0.2791213 | 7.59528 | 61260.050 | 91.27 |
|
|||
|
| ^1B2 | 3 | 0.4438552 | 12.07792 | 97414.963 | 91.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1578885 | 4.29637 | 34652.526 | 98.29 |
|
|||
|
| ^3B2 | 2 | 0.2693446 | 7.32924 | 59114.303 | 97.98 |
|
|||
|
| ^3B2 | 3 | 0.4006195 | 10.90141 | 87925.824 | 98.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4284827 | 11.65961 | 94041.080 | 89.37 |
|
|||
|
| ^1A2 | 2 | 0.5948953 | 16.18792 | 130564.422 | 0.93 |
|
|||
|
| ^1A2 | 3 | 0.6912448 | 18.80973 | 151710.689 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4292534 | 11.68058 | 94210.238 | 97.89 |
|
|||
|
| ^3A2 | 2 | 0.5786783 | 15.74664 | 127005.198 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6962070 | 18.94476 | 152799.766 | 0.18 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8758312287
|
|||
|
2 ^1A1 -7.7683034828
|
|||
|
3 ^1A1 -7.7314960350
|
|||
|
1 ^3A1 -7.8889987870
|
|||
|
2 ^3A1 -7.7943986589
|
|||
|
3 ^3A1 -7.7318735821
|
|||
|
1 ^1B1 -7.8383372487
|
|||
|
2 ^1B1 -7.7324260973
|
|||
|
3 ^1B1 -7.5676921886
|
|||
|
1 ^3B1 -7.8536588963
|
|||
|
2 ^3B1 -7.7422028407
|
|||
|
3 ^3B1 -7.6109278897
|
|||
|
1 ^1B2 -7.8383372487
|
|||
|
2 ^1B2 -7.7324260973
|
|||
|
3 ^1B2 -7.5676921886
|
|||
|
1 ^3B2 -7.8536588963
|
|||
|
2 ^3B2 -7.7422028407
|
|||
|
3 ^3B2 -7.6109278897
|
|||
|
1 ^1A2 -7.5830647313
|
|||
|
2 ^1A2 -7.4166521392
|
|||
|
3 ^1A2 -7.3203026587
|
|||
|
1 ^3A2 -7.5822939904
|
|||
|
2 ^3A2 -7.4328691585
|
|||
|
3 ^3A2 -7.3153404564
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 174.113 25.866
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:52 2019
|
|||
|
Host name : nazare079.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 2 minutes 54 seconds
|
|||
|
Total wall time used in DALTON: 25.90 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:52 2019
|
|||
|
Host name : nazare079.cluster
|