8822 lines
381 KiB
Plaintext
8822 lines
381 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) : Sat Jan 18 07:26:54 2020
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Host name : nazare106
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/LIH/QZ-FC
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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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.FREEZE
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1 0
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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-pVQZ
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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 2.200
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 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-pVQZ"
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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-pVQZ"
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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 -0.27632876 Isotope 1
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1 : 0.00000000 0.00000000 1.92367124 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
|
|||
|
|
Oyz | Oyz Oxz C2z E
|
|||
|
|
|
|||
|
|
* Character table
|
|||
|
|
|
|||
|
|
| E C2z Oxz Oyz
|
|||
|
|
-----+--------------------
|
|||
|
|
A1 | 1 1 1 1
|
|||
|
|
B1 | 1 -1 1 -1
|
|||
|
|
B2 | 1 -1 -1 1
|
|||
|
|
A2 | 1 1 -1 -1
|
|||
|
|
|
|||
|
|
* Direct product table
|
|||
|
|
|
|||
|
|
| A1 B1 B2 A2
|
|||
|
|
-----+--------------------
|
|||
|
|
A1 | A1 B1 B2 A2
|
|||
|
|
B1 | B1 A1 A2 B2
|
|||
|
|
B2 | B2 A2 A1 B1
|
|||
|
|
A2 | A2 B2 B1 A1
|
|||
|
|
|
|||
|
|
|
|||
|
|
Isotopic Masses
|
|||
|
|
---------------
|
|||
|
|
|
|||
|
|
Li 7.016005
|
|||
|
|
H 1.007825
|
|||
|
|
|
|||
|
|
Total mass: 8.023830 amu
|
|||
|
|
Natural abundance: 92.486 %
|
|||
|
|
|
|||
|
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
|||
|
|
|
|||
|
|
|
|||
|
|
Atoms and basis sets
|
|||
|
|
--------------------
|
|||
|
|
|
|||
|
|
Number of atom types : 2
|
|||
|
|
Total number of atoms: 2
|
|||
|
|
|
|||
|
|
Basis set used is "cc-pVQZ" from the basis set library.
|
|||
|
|
|
|||
|
|
label atoms charge prim cont basis
|
|||
|
|
----------------------------------------------------------------------
|
|||
|
|
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
|
|
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
|||
|
|
----------------------------------------------------------------------
|
|||
|
|
total: 2 4.0000 120 105
|
|||
|
|
----------------------------------------------------------------------
|
|||
|
|
Cartesian basis used.
|
|||
|
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|
|||
|
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|
|||
|
|
|
|||
|
|
Cartesian Coordinates (a.u.)
|
|||
|
|
----------------------------
|
|||
|
|
|
|||
|
|
Total number of coordinates: 6
|
|||
|
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2763287607
|
|||
|
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.9236712393
|
|||
|
|
|
|||
|
|
|
|||
|
|
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 : 1.164190 0.000000
|
|||
|
|
|
|||
|
|
|
|||
|
|
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
|||
|
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|
|||
|
|
Min HX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
|||
|
|
|
|||
|
|
|
|||
|
|
Bond distances (Angstrom):
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
atom 1 atom 2 distance
|
|||
|
|
------ ------ --------
|
|||
|
|
bond distance: H Li 1.164190
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
|
IB 1.194376 0.000000 1.000000 0.000000
|
|||
|
|
IC 1.194376 1.000000 0.000000 0.000000
|
|||
|
|
|
|||
|
|
|
|||
|
|
Rotational constants
|
|||
|
|
--------------------
|
|||
|
|
|
|||
|
|
@ The molecule is linear.
|
|||
|
|
|
|||
|
|
B = 423132.39 MHz ( 14.114177 cm-1)
|
|||
|
|
|
|||
|
|
|
|||
|
|
@ Nuclear repulsion energy : 1.363636363636 Hartree
|
|||
|
|
|
|||
|
|
|
|||
|
|
Symmetry Orbitals
|
|||
|
|
-----------------
|
|||
|
|
|
|||
|
|
Number of orbitals in each symmetry: 46 24 24 11
|
|||
|
|
|
|||
|
|
|
|||
|
|
Symmetry A1 ( 1)
|
|||
|
|
|
|||
|
|
1 Li s 1
|
|||
|
|
2 Li s 2
|
|||
|
|
3 Li s 3
|
|||
|
|
4 Li s 4
|
|||
|
|
5 Li s 5
|
|||
|
|
6 Li pz 8
|
|||
|
|
7 Li pz 11
|
|||
|
|
8 Li pz 14
|
|||
|
|
9 Li pz 17
|
|||
|
|
10 Li dxx 18
|
|||
|
|
11 Li dyy 21
|
|||
|
|
12 Li dzz 23
|
|||
|
|
13 Li dxx 24
|
|||
|
|
14 Li dyy 27
|
|||
|
|
15 Li dzz 29
|
|||
|
|
16 Li dxx 30
|
|||
|
|
17 Li dyy 33
|
|||
|
|
18 Li dzz 35
|
|||
|
|
19 Li fxxz 38
|
|||
|
|
20 Li fyyz 43
|
|||
|
|
21 Li fzzz 45
|
|||
|
|
22 Li fxxz 48
|
|||
|
|
23 Li fyyz 53
|
|||
|
|
24 Li fzzz 55
|
|||
|
|
25 Li g500 56
|
|||
|
|
26 Li g500 59
|
|||
|
|
27 Li g500 61
|
|||
|
|
28 Li g500 66
|
|||
|
|
29 Li g500 68
|
|||
|
|
30 Li g500 70
|
|||
|
|
31 H s 71
|
|||
|
|
32 H s 72
|
|||
|
|
33 H s 73
|
|||
|
|
34 H s 74
|
|||
|
|
35 H pz 77
|
|||
|
|
36 H pz 80
|
|||
|
|
37 H pz 83
|
|||
|
|
38 H dxx 84
|
|||
|
|
39 H dyy 87
|
|||
|
|
40 H dzz 89
|
|||
|
|
41 H dxx 90
|
|||
|
|
42 H dyy 93
|
|||
|
|
43 H dzz 95
|
|||
|
|
44 H fxxz 98
|
|||
|
|
45 H fyyz 103
|
|||
|
|
46 H fzzz 105
|
|||
|
|
|
|||
|
|
|
|||
|
|
Symmetry B1 ( 2)
|
|||
|
|
|
|||
|
|
47 Li px 6
|
|||
|
|
48 Li px 9
|
|||
|
|
49 Li px 12
|
|||
|
|
50 Li px 15
|
|||
|
|
51 Li dxz 20
|
|||
|
|
52 Li dxz 26
|
|||
|
|
53 Li dxz 32
|
|||
|
|
54 Li fxxx 36
|
|||
|
|
55 Li fxyy 39
|
|||
|
|
56 Li fxzz 41
|
|||
|
|
57 Li fxxx 46
|
|||
|
|
58 Li fxyy 49
|
|||
|
|
59 Li fxzz 51
|
|||
|
|
60 Li g500 58
|
|||
|
|
61 Li g500 63
|
|||
|
|
62 Li g500 65
|
|||
|
|
63 H px 75
|
|||
|
|
64 H px 78
|
|||
|
|
65 H px 81
|
|||
|
|
66 H dxz 86
|
|||
|
|
67 H dxz 92
|
|||
|
|
68 H fxxx 96
|
|||
|
|
69 H fxyy 99
|
|||
|
|
70 H fxzz 101
|
|||
|
|
|
|||
|
|
|
|||
|
|
Symmetry B2 ( 3)
|
|||
|
|
|
|||
|
|
71 Li py 7
|
|||
|
|
72 Li py 10
|
|||
|
|
73 Li py 13
|
|||
|
|
74 Li py 16
|
|||
|
|
75 Li dyz 22
|
|||
|
|
76 Li dyz 28
|
|||
|
|
77 Li dyz 34
|
|||
|
|
78 Li fxxy 37
|
|||
|
|
79 Li fyyy 42
|
|||
|
|
80 Li fyzz 44
|
|||
|
|
81 Li fxxy 47
|
|||
|
|
82 Li fyyy 52
|
|||
|
|
83 Li fyzz 54
|
|||
|
|
84 Li g500 60
|
|||
|
|
85 Li g500 67
|
|||
|
|
86 Li g500 69
|
|||
|
|
87 H py 76
|
|||
|
|
88 H py 79
|
|||
|
|
89 H py 82
|
|||
|
|
90 H dyz 88
|
|||
|
|
91 H dyz 94
|
|||
|
|
92 H fxxy 97
|
|||
|
|
93 H fyyy 102
|
|||
|
|
94 H fyzz 104
|
|||
|
|
|
|||
|
|
|
|||
|
|
Symmetry A2 ( 4)
|
|||
|
|
|
|||
|
|
95 Li dxy 19
|
|||
|
|
96 Li dxy 25
|
|||
|
|
97 Li dxy 31
|
|||
|
|
98 Li fxyz 40
|
|||
|
|
99 Li fxyz 50
|
|||
|
|
100 Li g500 57
|
|||
|
|
101 Li g500 62
|
|||
|
|
102 Li g500 64
|
|||
|
|
103 H dxy 85
|
|||
|
|
104 H dxy 91
|
|||
|
|
105 H fxyz 100
|
|||
|
|
|
|||
|
|
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 1.09468496 2.78241145 9.28112557
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
|
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
|
|||
|
|
HERMIT - Megabytes written: 40.878
|
|||
|
|
|
|||
|
|
Time used in TWOINT is 2.43 seconds
|
|||
|
|
Total CPU time used in HERMIT: 2.72 seconds
|
|||
|
|
Total wall time used in HERMIT: 0.71 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
|
|||
|
|
-2.503074 -0.571649 -0.163485 -0.065792
|
|||
|
|
|
|||
|
|
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) : Sat Jan 18 07:26:55 2020
|
|||
|
|
Host name : nazare106
|
|||
|
|
|
|||
|
|
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 105 | 46 24 24 11
|
|||
|
|
@ Number of basis functions 105 | 46 24 24 11
|
|||
|
|
|
|||
|
|
** 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
|
|||
|
|
|
|||
|
|
-Implicit frozen core calculation
|
|||
|
|
-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 )
|
|||
|
|
CPU time used in FORMSUP is 0.83 seconds
|
|||
|
|
WALL time used in FORMSUP is 0.28 seconds
|
|||
|
|
@ 1 -7.91232419773 7.65D-01 -7.91D+00 2 0 0 0
|
|||
|
|
Virial theorem: -V/T = 1.936852
|
|||
|
|
@ MULPOP Li 0.58; H -0.58;
|
|||
|
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
|
-----------------------------------------------------------------------------
|
|||
|
|
@ 2 -7.94296330154 1.45D-01 -3.06D-02 2 0 0 0
|
|||
|
|
Virial theorem: -V/T = 1.961299
|
|||
|
|
@ MULPOP Li 0.35; H -0.35;
|
|||
|
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
|
-----------------------------------------------------------------------------
|
|||
|
|
@ 3 -7.94560492023 3.13D-02 -2.64D-03 2 0 0 0
|
|||
|
|
Virial theorem: -V/T = 1.964718
|
|||
|
|
@ MULPOP Li 0.31; H -0.31;
|
|||
|
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
|
-----------------------------------------------------------------------------
|
|||
|
|
@ 4 -7.94587482327 7.89D-03 -2.70D-04 2 0 0 0
|
|||
|
|
Virial theorem: -V/T = 1.965202
|
|||
|
|
@ MULPOP Li 0.30; H -0.30;
|
|||
|
|
-----------------------------------------------------------------------------
|
|||
|
|
@ 5 -7.94590611842 1.85D-03 -3.13D-05 2 0 0 0
|
|||
|
|
Virial theorem: -V/T = 1.965275
|
|||
|
|
@ MULPOP Li 0.31; H -0.31;
|
|||
|
|
-----------------------------------------------------------------------------
|
|||
|
|
@ 6 -7.94590822422 3.18D-04 -2.11D-06 2 0 0 0
|
|||
|
|
Virial theorem: -V/T = 1.965313
|
|||
|
|
@ MULPOP Li 0.31; H -0.31;
|
|||
|
|
-----------------------------------------------------------------------------
|
|||
|
|
@ 7 -7.94590827936 3.04D-05 -5.51D-08 2 0 0 0
|
|||
|
|
Virial theorem: -V/T = 1.965323
|
|||
|
|
@ MULPOP Li 0.31; H -0.31;
|
|||
|
|
-----------------------------------------------------------------------------
|
|||
|
|
@ 8 -7.94590827968 3.02D-06 -3.17D-10 2 0 0 0
|
|||
|
|
Virial theorem: -V/T = 1.965323
|
|||
|
|
@ MULPOP Li 0.31; H -0.31;
|
|||
|
|
-----------------------------------------------------------------------------
|
|||
|
|
@ 9 -7.94590827968 4.49D-07 -3.17D-12 2 0 0 0
|
|||
|
|
|
|||
|
|
@ *** DIIS converged in 9 iterations !
|
|||
|
|
@ Converged SCF energy, gradient: -7.945908279684 4.49D-07
|
|||
|
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|
|||
|
|
|
|||
|
|
*** SCF orbital energy analysis ***
|
|||
|
|
|
|||
|
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|
|||
|
|
Number of electrons : 4
|
|||
|
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|
|||
|
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|
|||
|
|
1 A1 -2.41855834 -0.32062059 0.00059045 0.05062872 0.05940499
|
|||
|
|
0.14712355 0.17085034 0.18135833 0.20347657 0.35278930
|
|||
|
|
0.38890217 0.43538550 0.46293306 0.50200185 0.51138216
|
|||
|
|
0.67248989 0.79696772 0.88130457 0.98574315 1.00301691
|
|||
|
|
1.10503277 1.22954736
|
|||
|
|
|
|||
|
|
2 B1 0.03133767 0.10445441 0.17785814 0.28588925 0.45823893
|
|||
|
|
0.49399919 0.49409180 0.66481821 0.99561452 1.11448164
|
|||
|
|
1.25245521 1.26799379 1.35832227 1.46609281 1.55383770
|
|||
|
|
1.97308383 2.54783107 3.41868289 4.35401687 5.13288243
|
|||
|
|
|
|||
|
|
3 B2 0.03133767 0.10445441 0.17785814 0.28588925 0.45823893
|
|||
|
|
0.49399919 0.49409180 0.66481821 0.99561452 1.11448164
|
|||
|
|
1.25245521 1.26799379 1.35832227 1.46609281 1.55383770
|
|||
|
|
1.97308383 2.54783107 3.41868289 4.35401687 5.13288243
|
|||
|
|
|
|||
|
|
4 A2 0.17085034 0.46293306 0.51138216 1.00301691 1.22954736
|
|||
|
|
1.25156220 1.35435214 1.98623527 2.89079543 6.35879823
|
|||
|
|
8.77463059
|
|||
|
|
|
|||
|
|
E(LUMO) : 0.00059045 au (symmetry 1)
|
|||
|
|
- E(HOMO) : -0.32062059 au (symmetry 1)
|
|||
|
|
------------------------------------------
|
|||
|
|
gap : 0.32121104 au
|
|||
|
|
|
|||
|
|
--- Writing SIRIFC interface file
|
|||
|
|
|
|||
|
|
CPU and wall time for SCF : 1.330 0.401
|
|||
|
|
|
|||
|
|
|
|||
|
|
.-----------------------------------.
|
|||
|
|
| --- Final results from SIRIUS --- |
|
|||
|
|
`-----------------------------------'
|
|||
|
|
|
|||
|
|
|
|||
|
|
@ Spin multiplicity: 1
|
|||
|
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
|
@ Total charge of molecule: 0
|
|||
|
|
|
|||
|
|
@ Final HF energy: -7.945908279684
|
|||
|
|
@ Nuclear repulsion: 1.363636363636
|
|||
|
|
@ Electronic energy: -9.309544643320
|
|||
|
|
|
|||
|
|
@ Final gradient norm: 0.000000449252
|
|||
|
|
|
|||
|
|
|
|||
|
|
Date and time (Linux) : Sat Jan 18 07:26:55 2020
|
|||
|
|
Host name : nazare106
|
|||
|
|
|
|||
|
|
|
|||
|
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|
|||
|
|
File label for MO orbitals: 18Jan20 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 0.9991 -0.0154 0.0079 0.0407 -0.0378 0.0477 0.0000
|
|||
|
|
2 Li :s 0.0088 0.2473 0.0759 0.0200 0.0387 0.1223 0.0000
|
|||
|
|
3 Li :s 0.0000 0.0642 10.8347 21.0530 -31.3034 32.5124 0.0000
|
|||
|
|
4 Li :s -0.0285 0.3631 -18.3915 -41.2137 51.5564 -59.1878 -0.0000
|
|||
|
|
5 Li :s 0.0011 0.0127 2.6192 4.5735 -4.9330 4.1202 0.0000
|
|||
|
|
6 Li :pz -0.0193 0.1083 -0.0387 0.0002 -0.0383 0.0215 0.0000
|
|||
|
|
7 Li :pz -0.0229 0.1184 0.3256 -2.0326 -2.1412 -3.1067 -0.0000
|
|||
|
|
8 Li :pz -0.0009 0.0505 0.1122 -1.1296 -1.7762 -1.1024 -0.0000
|
|||
|
|
9 Li :pz 0.0002 0.0030 -0.5519 1.2109 1.1718 0.6158 0.0000
|
|||
|
|
10 Li :dxx 0.0002 -0.0026 -0.0343 0.0029 0.0833 -0.1572 0.4099
|
|||
|
|
11 Li :dyy 0.0002 -0.0026 -0.0343 0.0029 0.0833 -0.1572 -0.4099
|
|||
|
|
12 Li :dzz -0.0074 0.0133 0.0359 -0.3167 -0.1732 -0.2310 -0.0000
|
|||
|
|
13 Li :dxx -0.0004 -0.0166 0.1152 0.3250 -0.1040 1.3861 -1.8391
|
|||
|
|
14 Li :dyy -0.0004 -0.0166 0.1152 0.3250 -0.1040 1.3861 1.8391
|
|||
|
|
15 Li :dzz 0.0039 -0.0096 -0.0281 0.7558 0.0635 -0.2791 0.0000
|
|||
|
|
16 Li :dxx 0.0041 -0.0324 1.9835 4.5946 -5.6155 6.4812 0.9102
|
|||
|
|
17 Li :dyy 0.0041 -0.0324 1.9835 4.5946 -5.6155 6.4812 -0.9102
|
|||
|
|
18 Li :dzz 0.0037 -0.0261 2.1072 4.2731 -5.8261 7.8136 0.0000
|
|||
|
|
19 Li :fxxz 0.0012 0.0023 -0.0144 0.0877 0.0782 0.1848 0.0140
|
|||
|
|
20 Li :fyyz 0.0012 0.0023 -0.0144 0.0877 0.0782 0.1848 -0.0140
|
|||
|
|
22 Li :fxxz 0.0018 -0.0021 -0.0400 0.2082 0.2178 0.4332 -0.0410
|
|||
|
|
23 Li :fyyz 0.0018 -0.0021 -0.0400 0.2082 0.2178 0.4332 0.0410
|
|||
|
|
24 Li :fzzz 0.0016 -0.0008 -0.0249 0.1593 0.1551 0.4119 0.0000
|
|||
|
|
25 Li :g500 0.0003 0.0003 -0.0074 0.0014 0.0125 -0.0602 0.1399
|
|||
|
|
26 Li :g500 0.0007 0.0007 -0.0148 0.0027 0.0250 -0.1203 -0.0000
|
|||
|
|
27 Li :g500 -0.0001 0.0011 0.0010 -0.0520 -0.0103 -0.0283 0.1404
|
|||
|
|
28 Li :g500 0.0003 0.0003 -0.0074 0.0014 0.0125 -0.0602 -0.1399
|
|||
|
|
29 Li :g500 -0.0001 0.0011 0.0010 -0.0520 -0.0103 -0.0283 -0.1404
|
|||
|
|
30 Li :g500 -0.0009 0.0019 0.0113 -0.0677 -0.0382 0.0053 -0.0000
|
|||
|
|
31 H :s 0.0368 0.8440 -0.1196 -0.0911 -0.1117 0.1512 0.0000
|
|||
|
|
32 H :s -0.0029 -0.0323 0.0140 -0.0402 -0.0422 -0.0663 -0.0000
|
|||
|
|
33 H :s 0.0255 -0.1665 -0.2608 1.5486 1.5692 3.0668 0.0000
|
|||
|
|
34 H :s -0.0095 -0.0047 -0.3461 0.9545 1.2988 -1.9410 -0.0000
|
|||
|
|
35 H :pz -0.0005 0.0027 0.0093 -0.0071 -0.0215 0.0803 0.0000
|
|||
|
|
36 H :pz -0.0042 -0.0224 -0.0329 0.0248 0.0805 -0.3136 -0.0000
|
|||
|
|
37 H :pz -0.0117 -0.0068 0.0836 -0.4097 -0.4305 -0.6573 -0.0000
|
|||
|
|
41 H :dxx -0.0000 0.0016 0.0012 -0.0117 -0.0100 -0.0286 -0.0012
|
|||
|
|
42 H :dyy -0.0000 0.0016 0.0012 -0.0117 -0.0100 -0.0286 0.0012
|
|||
|
|
43 H :dzz 0.0012 0.0064 -0.0019 0.0112 0.0090 0.0251 0.0000
|
|||
|
|
44 H :fxxz 0.0002 0.0017 0.0032 -0.0028 -0.0080 0.0291 0.0000
|
|||
|
|
45 H :fyyz 0.0002 0.0017 0.0032 -0.0028 -0.0080 0.0291 -0.0000
|
|||
|
|
46 H :fzzz 0.0000 0.0010 0.0036 -0.0034 -0.0089 0.0282 0.0000
|
|||
|
|
|
|||
|
|
Orbital 8 9 10 11 12
|
|||
|
|
1 Li :s 0.0688 0.0033 0.1696 0.0891 -0.0154
|
|||
|
|
2 Li :s 0.2878 0.0447 0.2015 0.3399 -0.2143
|
|||
|
|
3 Li :s 57.2049 19.5242 39.1270 -50.5617 39.0484
|
|||
|
|
4 Li :s -97.4676 -17.1552 -68.1179 90.7948 -63.6219
|
|||
|
|
5 Li :s 6.4289 0.7096 2.9179 -4.6472 3.0324
|
|||
|
|
6 Li :pz -0.0307 -0.1065 0.0954 0.0107 0.0035
|
|||
|
|
7 Li :pz 1.0931 6.0201 -11.1807 -3.0382 3.4206
|
|||
|
|
8 Li :pz 0.1364 4.9019 1.8238 1.7229 0.9668
|
|||
|
|
9 Li :pz -0.1115 -1.3081 -0.0327 -0.2556 -0.2725
|
|||
|
|
10 Li :dxx 0.0350 -0.1651 0.1717 0.0997 0.5000
|
|||
|
|
11 Li :dyy 0.0350 -0.1651 0.1717 0.0997 0.5000
|
|||
|
|
12 Li :dzz -0.0437 0.5862 -2.4389 -1.5564 -0.2085
|
|||
|
|
13 Li :dxx -0.3563 -0.0246 1.7905 0.0725 -2.8816
|
|||
|
|
14 Li :dyy -0.3563 -0.0246 1.7905 0.0725 -2.8816
|
|||
|
|
15 Li :dzz 0.9184 -0.9331 4.8637 5.1060 2.4946
|
|||
|
|
16 Li :dxx 11.5072 1.8555 8.7754 -10.9230 8.3780
|
|||
|
|
17 Li :dyy 11.5072 1.8555 8.7754 -10.9230 8.3780
|
|||
|
|
18 Li :dzz 10.5900 3.6684 11.0213 -10.7189 7.1398
|
|||
|
|
19 Li :fxxz -0.0729 -0.1948 0.7556 0.2011 -0.1673
|
|||
|
|
20 Li :fyyz -0.0729 -0.1948 0.7556 0.2011 -0.1673
|
|||
|
|
21 Li :fzzz 0.0136 -0.0445 -0.0984 -0.0646 0.0114
|
|||
|
|
22 Li :fxxz -0.2171 -0.5462 1.8487 0.5888 -0.4191
|
|||
|
|
23 Li :fyyz -0.2171 -0.5462 1.8487 0.5888 -0.4191
|
|||
|
|
24 Li :fzzz -0.2011 -0.2883 1.9141 0.5783 -0.4472
|
|||
|
|
25 Li :g500 0.0349 -0.0354 0.0165 0.0241 0.1948
|
|||
|
|
26 Li :g500 0.0698 -0.0709 0.0329 0.0482 0.3896
|
|||
|
|
27 Li :g500 -0.0093 0.0616 -0.3695 -0.3901 0.0211
|
|||
|
|
28 Li :g500 0.0349 -0.0354 0.0165 0.0241 0.1948
|
|||
|
|
29 Li :g500 -0.0093 0.0616 -0.3695 -0.3901 0.0211
|
|||
|
|
30 Li :g500 -0.0304 0.1343 -0.5075 -0.4558 -0.1478
|
|||
|
|
31 H :s 0.0055 -0.3037 -0.2049 0.2312 0.2353
|
|||
|
|
32 H :s 0.0297 0.1446 -0.2677 -0.1158 0.0374
|
|||
|
|
33 H :s -1.4390 -3.7553 13.6908 4.4248 -2.8632
|
|||
|
|
34 H :s 1.3537 -8.6359 -18.3104 -8.6564 0.0865
|
|||
|
|
35 H :pz -0.0250 0.1066 0.2438 0.0032 -0.0683
|
|||
|
|
36 H :pz 0.0939 -0.3857 -0.9570 -0.0244 0.2776
|
|||
|
|
37 H :pz 0.2835 1.2228 -2.7843 -0.8905 0.6709
|
|||
|
|
40 H :dzz 0.0010 0.0014 -0.0108 0.0001 0.0037
|
|||
|
|
41 H :dxx 0.0107 0.0254 -0.1006 -0.0241 0.0216
|
|||
|
|
42 H :dyy 0.0107 0.0254 -0.1006 -0.0241 0.0216
|
|||
|
|
43 H :dzz -0.0052 -0.0325 0.0593 0.0005 -0.0239
|
|||
|
|
44 H :fxxz -0.0091 0.0387 0.0912 0.0039 -0.0240
|
|||
|
|
45 H :fyyz -0.0091 0.0387 0.0912 0.0039 -0.0240
|
|||
|
|
46 H :fzzz -0.0084 0.0415 0.0857 -0.0002 -0.0247
|
|||
|
|
|
|||
|
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
|
------------------------------------------------
|
|||
|
|
|
|||
|
|
Orbital 1 2 3 4 5 6 7
|
|||
|
|
1 Li :px 0.0172 -0.0675 0.0247 -0.1017 -0.0132 -0.0396 0.0000
|
|||
|
|
2 Li :px 0.1688 0.2737 -0.0004 -1.5842 -0.0233 -0.3516 -0.0000
|
|||
|
|
3 Li :px -0.5133 -2.1448 0.3021 2.8148 0.1253 -0.0706 -0.0000
|
|||
|
|
4 Li :px 1.2549 1.3110 -0.1197 -0.9675 -0.0355 0.0244 0.0000
|
|||
|
|
5 Li :dxz -0.0847 0.0999 0.8064 -0.0587 1.5512 1.0050 0.0000
|
|||
|
|
6 Li :dxz 0.3579 -0.4778 -3.6470 0.4775 -7.0424 -4.9824 -0.0000
|
|||
|
|
7 Li :dxz -0.1773 0.3294 1.7745 -0.0627 1.5142 0.9964 0.0000
|
|||
|
|
8 Li :fxxx -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 0.0824
|
|||
|
|
9 Li :fxyy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 -0.2473
|
|||
|
|
10 Li :fxzz -0.0135 -0.0355 0.0241 0.1070 -0.1063 0.1609 -0.0000
|
|||
|
|
11 Li :fxxx 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 -0.2633
|
|||
|
|
12 Li :fxyy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 0.7900
|
|||
|
|
13 Li :fxzz 0.0277 0.0606 -0.0851 -0.2405 0.5603 -0.7053 0.0000
|
|||
|
|
14 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 0.0067
|
|||
|
|
15 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 -0.0201
|
|||
|
|
16 Li :g500 -0.0291 0.0333 0.2729 -0.0249 0.5654 0.3244 0.0000
|
|||
|
|
17 H :px -0.0062 -0.0054 0.0509 0.0320 -0.1650 0.3283 0.0000
|
|||
|
|
18 H :px 0.0254 0.0129 -0.1782 -0.1305 0.6152 -1.2548 -0.0000
|
|||
|
|
19 H :px 0.0083 0.0179 0.1012 -0.0396 -0.4773 0.7829 0.0000
|
|||
|
|
21 H :dxz -0.0021 -0.0048 -0.0001 0.0183 -0.0320 0.0271 0.0000
|
|||
|
|
22 H :fxxx -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 -0.0005
|
|||
|
|
23 H :fxyy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 0.0016
|
|||
|
|
24 H :fxzz -0.0027 -0.0021 0.0193 0.0135 -0.0582 0.1221 0.0000
|
|||
|
|
|
|||
|
|
Orbital 8 9 10
|
|||
|
|
1 Li :px 0.3309 0.0378 -0.0367
|
|||
|
|
2 Li :px -0.0353 -0.1465 -2.4079
|
|||
|
|
3 Li :px 2.3524 0.0650 -0.0195
|
|||
|
|
4 Li :px -0.6349 -0.0136 0.0027
|
|||
|
|
5 Li :dxz -0.0290 3.0383 -0.8055
|
|||
|
|
6 Li :dxz 0.1178 -11.6101 0.9864
|
|||
|
|
7 Li :dxz 0.0116 1.4532 -0.1251
|
|||
|
|
8 Li :fxxx 0.1573 0.0124 0.0047
|
|||
|
|
9 Li :fxyy 0.1573 0.0124 0.0047
|
|||
|
|
10 Li :fxzz 0.2379 -0.0901 -0.0651
|
|||
|
|
11 Li :fxxx -0.4872 -0.0028 0.2908
|
|||
|
|
12 Li :fxyy -0.4872 -0.0028 0.2908
|
|||
|
|
13 Li :fxzz -0.5335 -0.0252 -0.4044
|
|||
|
|
14 Li :g500 -0.0272 1.0530 -0.3160
|
|||
|
|
15 Li :g500 -0.0272 1.0530 -0.3160
|
|||
|
|
16 Li :g500 -0.0025 1.0847 -0.2261
|
|||
|
|
17 H :px 0.0798 0.1808 1.1573
|
|||
|
|
18 H :px -0.2848 -0.6255 -4.3154
|
|||
|
|
19 H :px -0.0460 0.3991 3.9008
|
|||
|
|
20 H :dxz -0.0066 0.0018 0.0117
|
|||
|
|
21 H :dxz 0.0296 -0.0403 -0.0644
|
|||
|
|
22 H :fxxx 0.0289 0.0647 0.4255
|
|||
|
|
23 H :fxyy 0.0289 0.0647 0.4255
|
|||
|
|
24 H :fxzz 0.0321 0.0709 0.4282
|
|||
|
|
|
|||
|
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
|
------------------------------------------------
|
|||
|
|
|
|||
|
|
Orbital 1 2 3 4 5 6 7
|
|||
|
|
1 Li :py 0.0172 -0.0675 0.0247 -0.1017 -0.0132 -0.0396 0.0000
|
|||
|
|
2 Li :py 0.1688 0.2737 -0.0004 -1.5842 -0.0233 -0.3516 0.0000
|
|||
|
|
3 Li :py -0.5133 -2.1448 0.3021 2.8148 0.1253 -0.0706 -0.0000
|
|||
|
|
4 Li :py 1.2549 1.3110 -0.1197 -0.9675 -0.0355 0.0244 0.0000
|
|||
|
|
5 Li :dyz -0.0847 0.0999 0.8064 -0.0587 1.5512 1.0050 0.0000
|
|||
|
|
6 Li :dyz 0.3579 -0.4778 -3.6470 0.4775 -7.0424 -4.9824 -0.0000
|
|||
|
|
7 Li :dyz -0.1773 0.3294 1.7745 -0.0627 1.5142 0.9964 0.0000
|
|||
|
|
8 Li :fxxy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 -0.2473
|
|||
|
|
9 Li :fyyy -0.0084 -0.0274 -0.0027 0.0684 0.0473 -0.0661 0.0824
|
|||
|
|
10 Li :fyzz -0.0135 -0.0355 0.0241 0.1070 -0.1063 0.1609 -0.0000
|
|||
|
|
11 Li :fxxy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 0.7900
|
|||
|
|
12 Li :fyyy 0.0244 0.0706 0.0144 -0.2009 -0.1465 0.2218 -0.2633
|
|||
|
|
13 Li :fyzz 0.0277 0.0606 -0.0851 -0.2405 0.5603 -0.7053 0.0000
|
|||
|
|
14 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 -0.0201
|
|||
|
|
15 Li :g500 -0.0276 0.0376 0.2750 -0.0336 0.5514 0.3411 0.0067
|
|||
|
|
16 Li :g500 -0.0291 0.0333 0.2729 -0.0249 0.5654 0.3244 0.0000
|
|||
|
|
17 H :py -0.0062 -0.0054 0.0509 0.0320 -0.1650 0.3283 -0.0000
|
|||
|
|
18 H :py 0.0254 0.0129 -0.1782 -0.1305 0.6152 -1.2548 0.0000
|
|||
|
|
19 H :py 0.0083 0.0179 0.1012 -0.0396 -0.4773 0.7829 -0.0000
|
|||
|
|
21 H :dyz -0.0021 -0.0048 -0.0001 0.0183 -0.0320 0.0271 0.0000
|
|||
|
|
22 H :fxxy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 0.0016
|
|||
|
|
23 H :fyyy -0.0025 -0.0016 0.0186 0.0125 -0.0608 0.1240 -0.0005
|
|||
|
|
24 H :fyzz -0.0027 -0.0021 0.0193 0.0135 -0.0582 0.1221 0.0000
|
|||
|
|
|
|||
|
|
Orbital 8 9 10
|
|||
|
|
1 Li :py 0.3309 0.0378 -0.0367
|
|||
|
|
2 Li :py -0.0353 -0.1465 -2.4079
|
|||
|
|
3 Li :py 2.3524 0.0650 -0.0195
|
|||
|
|
4 Li :py -0.6349 -0.0136 0.0027
|
|||
|
|
5 Li :dyz -0.0290 3.0383 -0.8055
|
|||
|
|
6 Li :dyz 0.1178 -11.6101 0.9864
|
|||
|
|
7 Li :dyz 0.0116 1.4532 -0.1251
|
|||
|
|
8 Li :fxxy 0.1573 0.0124 0.0047
|
|||
|
|
9 Li :fyyy 0.1573 0.0124 0.0047
|
|||
|
|
10 Li :fyzz 0.2379 -0.0901 -0.0651
|
|||
|
|
11 Li :fxxy -0.4872 -0.0028 0.2908
|
|||
|
|
12 Li :fyyy -0.4872 -0.0028 0.2908
|
|||
|
|
13 Li :fyzz -0.5335 -0.0252 -0.4044
|
|||
|
|
14 Li :g500 -0.0272 1.0530 -0.3160
|
|||
|
|
15 Li :g500 -0.0272 1.0530 -0.3160
|
|||
|
|
16 Li :g500 -0.0025 1.0847 -0.2261
|
|||
|
|
17 H :py 0.0798 0.1808 1.1573
|
|||
|
|
18 H :py -0.2848 -0.6255 -4.3154
|
|||
|
|
19 H :py -0.0460 0.3991 3.9008
|
|||
|
|
20 H :dyz -0.0066 0.0018 0.0117
|
|||
|
|
21 H :dyz 0.0296 -0.0403 -0.0644
|
|||
|
|
22 H :fxxy 0.0289 0.0647 0.4255
|
|||
|
|
23 H :fyyy 0.0289 0.0647 0.4255
|
|||
|
|
24 H :fyzz 0.0321 0.0709 0.4282
|
|||
|
|
|
|||
|
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
|
------------------------------------------------
|
|||
|
|
|
|||
|
|
Orbital 1 2 3 4 5 6 7
|
|||
|
|
1 Li :dxy -0.8198 -1.6718 -0.8685 3.0839 -0.0160 0.0000 0.2696
|
|||
|
|
2 Li :dxy 3.6783 7.7377 4.0309 -11.4947 0.2371 -0.0000 -0.8735
|
|||
|
|
3 Li :dxy -1.8204 -1.6362 -0.7831 1.4367 -0.0303 0.0000 0.0918
|
|||
|
|
4 Li :fxyz -0.0279 0.1789 -0.3933 -0.1417 -0.1055 -0.0000 1.6404
|
|||
|
|
5 Li :fxyz 0.0819 -0.6195 1.1402 0.0811 0.1529 0.0000 -1.0258
|
|||
|
|
6 Li :g500 -0.2798 -0.5857 -0.2962 1.0739 -0.1369 0.2887 0.0680
|
|||
|
|
7 Li :g500 -0.2798 -0.5857 -0.2962 1.0739 -0.1369 -0.2887 0.0680
|
|||
|
|
8 Li :g500 -0.2808 -0.5676 -0.3434 1.0827 0.6767 0.0000 0.1936
|
|||
|
|
9 H :dxy -0.0006 0.0013 -0.0041 0.0018 0.0278 0.0000 0.0163
|
|||
|
|
10 H :dxy 0.0024 -0.0120 0.0380 -0.0017 -0.1909 0.0000 -0.1083
|
|||
|
|
11 H :fxyz -0.0000 0.0050 -0.0080 -0.0037 0.0130 -0.0000 0.0203
|
|||
|
|
|
|||
|
|
Orbital 8 9 10
|
|||
|
|
1 Li :dxy -0.8174 0.4374 0.1177
|
|||
|
|
2 Li :dxy 9.8929 -0.3676 0.6361
|
|||
|
|
3 Li :dxy -0.9545 0.0277 -0.0548
|
|||
|
|
4 Li :fxyz -0.0079 0.8109 0.2645
|
|||
|
|
5 Li :fxyz -0.0037 -0.2348 -0.1663
|
|||
|
|
6 Li :g500 -1.0926 -0.0122 -0.0827
|
|||
|
|
7 Li :g500 -1.0926 -0.0122 -0.0827
|
|||
|
|
8 Li :g500 -1.1008 0.3959 -0.0497
|
|||
|
|
9 H :dxy -0.0031 0.1629 -0.0779
|
|||
|
|
10 H :dxy 0.0243 -1.5223 -0.1088
|
|||
|
|
11 H :fxyz 0.0068 -0.0029 1.0218
|
|||
|
|
|
|||
|
|
Total CPU time used in SIRIUS : 1.43 seconds
|
|||
|
|
Total wall time used in SIRIUS : 0.43 seconds
|
|||
|
|
|
|||
|
|
|
|||
|
|
Date and time (Linux) : Sat Jan 18 07:26:55 2020
|
|||
|
|
Host name : nazare106
|
|||
|
|
|
|||
|
|
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 *
|
|||
|
|
* *
|
|||
|
|
* *
|
|||
|
|
*******************************************************************************
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
|
|||
|
|
I am freezing!
|
|||
|
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4186
|
|||
|
|
In total frozen-core per symmetry-class: 1 0 0 0
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
CCR12 ANSATZ = 0
|
|||
|
|
|
|||
|
|
CCR12 APPROX = 0
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************
|
|||
|
|
* *
|
|||
|
|
*---------- >---------*
|
|||
|
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
|
*---------- >---------*
|
|||
|
|
* *
|
|||
|
|
*******************************************************************
|
|||
|
|
|
|||
|
|
|
|||
|
|
The Direct Coupled Cluster Energy Program
|
|||
|
|
-----------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
Number of t1 amplitudes : 44
|
|||
|
|
Number of t2 amplitudes : 1656
|
|||
|
|
Total number of amplitudes in ccsd : 1700
|
|||
|
|
|
|||
|
|
Iter. 1: Coupled cluster MP2 energy : -7.9760143635214966
|
|||
|
|
Iter. 1: Coupled cluster CC2 energy : -7.9760118540570168
|
|||
|
|
Iter. 2: Coupled cluster CC2 energy : -7.9760730866022129
|
|||
|
|
Iter. 3: Coupled cluster CC2 energy : -7.9760753559778781
|
|||
|
|
Iter. 4: Coupled cluster CC2 energy : -7.9760742228671333
|
|||
|
|
Iter. 5: Coupled cluster CC2 energy : -7.9760744355635076
|
|||
|
|
Iter. 6: Coupled cluster CC2 energy : -7.9760744896583660
|
|||
|
|
Iter. 7: Coupled cluster CC2 energy : -7.9760744809626445
|
|||
|
|
|
|||
|
|
CC2 energy converged to within 0.10D-07 is -7.976074480963
|
|||
|
|
Final 2-norm of the CC vector function: 1.68044521D-06
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
+-------------------------------------------------------+
|
|||
|
|
! Final results from the Coupled Cluster energy program !
|
|||
|
|
+-------------------------------------------------------+
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total SCF energy: -7.9459082797
|
|||
|
|
|
|||
|
|
Total MP2 energy: -7.9760143635
|
|||
|
|
|
|||
|
|
Total CC2 energy: -7.9760744810
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
+--------------------------------------------+
|
|||
|
|
! 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: 1700
|
|||
|
|
Converging for 3 roots.
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 1
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 2
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 3
|
|||
|
|
|
|||
|
|
|
|||
|
|
SYMMETRY CLASS NR. 1
|
|||
|
|
MULTIPLICITY 1
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC2 right excitation energies:
|
|||
|
|
====================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.1575271139 4.2865308211
|
|||
|
|
2 0.2421625700 6.5895787323
|
|||
|
|
3 0.2595382054 7.0623938246
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 1 1 -7.818547367015858
|
|||
|
|
@@ 1 2 -7.733911911009239
|
|||
|
|
@@ 1 3 -7.716536275552450
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.2865 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 96.3018 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 3.6982 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 5.1029
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | 0.826922 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.478351 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.064674 |
|
|||
|
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.088593 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.060188 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.062761 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.045116 |
|
|||
|
|
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.039765 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.196267
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.038462
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.5896 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 95.7867 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 4.2133 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 4.7681
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | 0.196790 |
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.902587 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | -0.211971 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081456 |
|
|||
|
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.058320 |
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.047564 |
|
|||
|
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.076047 |
|
|||
|
|
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.086271 |
|
|||
|
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.061107 |
|
|||
|
|
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.044953 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.195741
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.041053
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.0624 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 96.0592 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 3.9408 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 4.9371
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | -0.483786 |
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.263637 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.766060 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.049887 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.047012 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.040982 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.040553 |
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.061267 |
|
|||
|
|
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.053567 |
|
|||
|
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.062697 |
|
|||
|
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.071596 |
|
|||
|
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.045971 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9572
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.196020
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.039703
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 1
|
|||
|
|
Multiplicity : 3
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 3356
|
|||
|
|
Converging for 3 roots.
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 1
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 2
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 3
|
|||
|
|
|
|||
|
|
|
|||
|
|
SYMMETRY CLASS NR. 1
|
|||
|
|
MULTIPLICITY 3
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC2 right excitation energies:
|
|||
|
|
====================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.1394006445 3.7932844976
|
|||
|
|
2 0.2259346150 6.1479936160
|
|||
|
|
3 0.2548420490 6.9346049090
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 1 1 -7.836673836425068
|
|||
|
|
@@ 1 2 -7.750139865929646
|
|||
|
|
@@ 1 3 -7.721232431932745
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 3.7933 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 99.5046 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 0.4954 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 14.1719
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | 0.784557 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.513164 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.017280 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.025867 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.024276 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.021481 |
|
|||
|
|
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.018480 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.015103 |
|
|||
|
|
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.017158 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9390
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.199504
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.014077
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.1480 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 99.2687 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 0.7313 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 11.6511
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.855142 |
|
|||
|
|
| 1 1 | 4 1 | 4 | | -0.275070 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | -0.215266 |
|
|||
|
|
| 1 1 | 7 1 | 7 | | 0.286760 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035248 |
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.025965 |
|
|||
|
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.026907 |
|
|||
|
|
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.031513 |
|
|||
|
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.027722 |
|
|||
|
|
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.021632 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9697
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.199267
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.017103
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.9346 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.8862 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.1138 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 9.4223
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | -0.584883 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.724229 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | 0.248605 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.053516 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.030264 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.034457 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.022150 |
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025118 |
|
|||
|
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.027566 |
|
|||
|
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.025276 |
|
|||
|
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.023001 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198883
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.021108
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 2
|
|||
|
|
Multiplicity : 1
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 1344
|
|||
|
|
Converging for 3 roots.
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 1
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 2
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 3
|
|||
|
|
|
|||
|
|
|
|||
|
|
SYMMETRY CLASS NR. 2
|
|||
|
|
MULTIPLICITY 1
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC2 right excitation energies:
|
|||
|
|
====================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.1938107582 5.2738590053
|
|||
|
|
2 0.2723792516 7.4118164651
|
|||
|
|
3 0.3193021066 8.6886523011
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 2 1 -7.782263722767969
|
|||
|
|
@@ 2 2 -7.703695229398464
|
|||
|
|
@@ 2 3 -7.656772374384757
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 5.2739 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 95.6472 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 4.3528 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 4.6876
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.752697 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | -0.569895 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065006 |
|
|||
|
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.043571 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.054111 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064833 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.061455 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047421 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048463 |
|
|||
|
|
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.042022 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046529 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.195599
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.041727
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.4118 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 95.6239 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 4.3761 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 4.6746
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.612324 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.710912 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | 0.259224 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056845 |
|
|||
|
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.051374 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.056293 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060503 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.045016 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.054346 |
|
|||
|
|
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.053571 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055075 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057049 |
|
|||
|
|
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043132 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.195575
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.041838
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.6887 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 95.9460 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 4.0540 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 4.8649
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.948211 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060874 |
|
|||
|
|
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.055767 |
|
|||
|
|
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.053364 |
|
|||
|
|
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.072577 |
|
|||
|
|
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.086575 |
|
|||
|
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.061192 |
|
|||
|
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.051139 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.195904
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.040269
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 2
|
|||
|
|
Multiplicity : 3
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 2664
|
|||
|
|
Converging for 3 roots.
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 1
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 2
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 3
|
|||
|
|
|
|||
|
|
|
|||
|
|
SYMMETRY CLASS NR. 2
|
|||
|
|
MULTIPLICITY 3
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC2 right excitation energies:
|
|||
|
|
====================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.1726426654 4.6978458989
|
|||
|
|
2 0.2643062674 7.1921393926
|
|||
|
|
3 0.3090934659 8.4108610573
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 2 1 -7.803431815574447
|
|||
|
|
@@ 2 2 -7.711768213515359
|
|||
|
|
@@ 2 3 -7.666981015066114
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.6978 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 99.4700 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 0.5300 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 13.6990
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.647670 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | -0.623415 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.314599 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | -0.252656 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019566 |
|
|||
|
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015270 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.017353 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021046 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.023270 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018091 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015121 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016727 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.199469
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.014561
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.1921 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.9597 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.0403 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 9.7535
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.747657 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.544564 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | -0.207979 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | 0.271165 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032933 |
|
|||
|
|
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024678 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029727 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034138 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037330 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028088 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.020654 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198957
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.020399
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4109 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 99.1643 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 0.8357 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 10.8931
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.407033 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.883124 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019527 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020504 |
|
|||
|
|
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031021 |
|
|||
|
|
| 2 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.019367 |
|
|||
|
|
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.026771 |
|
|||
|
|
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.029164 |
|
|||
|
|
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029648 |
|
|||
|
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026393 |
|
|||
|
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.018320 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.199163
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.018283
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 3
|
|||
|
|
Multiplicity : 1
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 1344
|
|||
|
|
Converging for 3 roots.
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 1
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 2
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 3
|
|||
|
|
|
|||
|
|
|
|||
|
|
SYMMETRY CLASS NR. 3
|
|||
|
|
MULTIPLICITY 1
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC2 right excitation energies:
|
|||
|
|
====================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.1938107582 5.2738590053
|
|||
|
|
2 0.2723792516 7.4118164651
|
|||
|
|
3 0.3193021066 8.6886523011
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 3 1 -7.782263722767968
|
|||
|
|
@@ 3 2 -7.703695229398466
|
|||
|
|
@@ 3 3 -7.656772374384748
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 5.2739 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 95.6472 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 4.3528 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 4.6876
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.752697 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | -0.569895 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.065006 |
|
|||
|
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.043571 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.054111 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.064833 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.061455 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.047421 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.048463 |
|
|||
|
|
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | 0.042022 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.046529 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9575
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.195599
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.041727
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.4118 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 95.6239 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 4.3761 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 4.6746
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.612324 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.710912 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | 0.259224 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056845 |
|
|||
|
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.051374 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.056293 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.060503 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.045016 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.054346 |
|
|||
|
|
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.053571 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.055075 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.057049 |
|
|||
|
|
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.043132 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.195575
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.041838
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.6887 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 95.9460 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 4.0540 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 4.8649
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.948211 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.060874 |
|
|||
|
|
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.055767 |
|
|||
|
|
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.053364 |
|
|||
|
|
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.072577 |
|
|||
|
|
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.086575 |
|
|||
|
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.061192 |
|
|||
|
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.051139 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.195904
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.040269
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 3
|
|||
|
|
Multiplicity : 3
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 2664
|
|||
|
|
Converging for 3 roots.
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 1
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 2
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 3
|
|||
|
|
|
|||
|
|
|
|||
|
|
SYMMETRY CLASS NR. 3
|
|||
|
|
MULTIPLICITY 3
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC2 right excitation energies:
|
|||
|
|
====================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.1726426654 4.6978458989
|
|||
|
|
2 0.2643062674 7.1921393926
|
|||
|
|
3 0.3090934659 8.4108610573
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 3 1 -7.803431815574447
|
|||
|
|
@@ 3 2 -7.711768213515362
|
|||
|
|
@@ 3 3 -7.666981015066107
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.6978 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 99.4700 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 0.5300 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 13.6990
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.647670 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | -0.623415 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.314599 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | -0.252656 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019566 |
|
|||
|
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.015270 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.017353 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.021046 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.023270 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.018091 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.015121 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.016727 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.199469
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.014561
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.1921 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.9597 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.0403 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 9.7535
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.747657 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.544564 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | -0.207979 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | 0.271165 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.032933 |
|
|||
|
|
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.024678 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.029727 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034138 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037330 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028088 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.020654 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198957
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.020399
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4109 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 99.1643 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 0.8357 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 10.8931
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.407033 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.883124 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | -0.019527 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.020504 |
|
|||
|
|
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.031021 |
|
|||
|
|
| 3 1 1 1 | 18 4 1 1 | 18 4 | (-) 90 | 0.019367 |
|
|||
|
|
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.026771 |
|
|||
|
|
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.029164 |
|
|||
|
|
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.029648 |
|
|||
|
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.026393 |
|
|||
|
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.018320 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9753
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.199163
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.018283
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 4
|
|||
|
|
Multiplicity : 1
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 1071
|
|||
|
|
Converging for 3 roots.
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 1
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 12
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 36
|
|||
|
|
|
|||
|
|
|
|||
|
|
SYMMETRY CLASS NR. 4
|
|||
|
|
MULTIPLICITY 1
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC2 right excitation energies:
|
|||
|
|
====================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.3164662168 8.6114838151
|
|||
|
|
2 0.5766368054 15.6910856606
|
|||
|
|
3 0.5990830003 16.3018776957
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 4 1 -7.659608264153677
|
|||
|
|
@@ 4 2 -7.399437675589071
|
|||
|
|
@@ 4 3 -7.376991480628527
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.6115 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 95.6531 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 4.3469 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 4.6909
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 1 1 | 1 | | 0.967204 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.076726 |
|
|||
|
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.053916 |
|
|||
|
|
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.065057 |
|
|||
|
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.081787 |
|
|||
|
|
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.076934 |
|
|||
|
|
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.061038 |
|
|||
|
|
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.043701 |
|
|||
|
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.045476 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9843
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.195605
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.041699
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 15.6911 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 95.1937 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 4.8063 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 4.4504
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | 0.790729 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.546828 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.044572 |
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | -0.057825 |
|
|||
|
|
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | -0.052436 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | 0.058563 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | -0.056567 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9690
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.195135
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.043846
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 16.3019 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 95.7680 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 4.2320 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 4.7570
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | -0.563345 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.796222 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 2 1 1 | 3 3 1 1 | 3 3 | 51 | -0.041617 |
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.046888 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.042450 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.042957 |
|
|||
|
|
| 4 1 1 1 | 1 9 1 1 | 1 9 | 665 | -0.046065 |
|
|||
|
|
| 4 1 1 1 | 4 9 1 1 | 4 9 | 668 | 0.054009 |
|
|||
|
|
| 4 1 1 1 | 7 9 1 1 | 7 9 | 671 | -0.059086 |
|
|||
|
|
| 4 1 1 1 | 9 9 1 1 | 9 9 | 673 | 0.045177 |
|
|||
|
|
| 4 1 1 1 | 1 10 1 1 | 1 10 | 676 | -0.041181 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.195722
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.041144
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 4
|
|||
|
|
Multiplicity : 3
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 2131
|
|||
|
|
Converging for 3 roots.
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no. 1
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no.***
|
|||
|
|
Start vector guessed from diagonal
|
|||
|
|
... selected element no.***
|
|||
|
|
|
|||
|
|
|
|||
|
|
SYMMETRY CLASS NR. 4
|
|||
|
|
MULTIPLICITY 3
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC2 right excitation energies:
|
|||
|
|
====================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.3172999331 8.6341703906
|
|||
|
|
2 0.5761606693 15.6781293387
|
|||
|
|
3 0.5980555848 16.2739202977
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 4 1 -7.658774547819460
|
|||
|
|
@@ 4 2 -7.399913811672576
|
|||
|
|
@@ 4 3 -7.378018896133956
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.6342 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 99.1224 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 0.8776 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 10.6275
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 1 1 | 1 | | 0.983534 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.034203 |
|
|||
|
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.025137 |
|
|||
|
|
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.029905 |
|
|||
|
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.035593 |
|
|||
|
|
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.038347 |
|
|||
|
|
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.029414 |
|
|||
|
|
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.022121 |
|
|||
|
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.022525 |
|
|||
|
|
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.019672 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.199120
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.018736
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 15.6781 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 99.2282 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 0.7718 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 11.3385
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | 0.737044 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.646808 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.024333 |
|
|||
|
|
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.021134 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.025534 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.024775 |
|
|||
|
|
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.019266 |
|
|||
|
|
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.018442 |
|
|||
|
|
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.019154 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9823
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.199227
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.017571
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 16.2739 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 99.2079 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 0.7921 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 11.1913
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | -0.656931 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.744524 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.023714 |
|
|||
|
|
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.020719 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.024688 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.024410 |
|
|||
|
|
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | 0.018810 |
|
|||
|
|
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.021865 |
|
|||
|
|
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.019487 |
|
|||
|
|
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.022016 |
|
|||
|
|
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.023665 |
|
|||
|
|
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.019650 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9953
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.199206
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.017800
|
|||
|
|
|
|||
|
|
|
|||
|
|
CCR12 ANSATZ = 0
|
|||
|
|
|
|||
|
|
CCR12 APPROX = 0
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************
|
|||
|
|
* *
|
|||
|
|
*---------- >---------*
|
|||
|
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
|
*---------- >---------*
|
|||
|
|
* *
|
|||
|
|
*******************************************************************
|
|||
|
|
|
|||
|
|
|
|||
|
|
The Direct Coupled Cluster Energy Program
|
|||
|
|
-----------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
Number of t1 amplitudes : 44
|
|||
|
|
Number of t2 amplitudes : 1656
|
|||
|
|
Total number of amplitudes in ccsd : 1700
|
|||
|
|
|
|||
|
|
Iter. 1: Coupled cluster RSTAR energy : -7.9760744809626445
|
|||
|
|
Iter. 1: Coupled cluster CCSD energy : -7.9809130615661870
|
|||
|
|
Iter. 2: Coupled cluster CCSD energy : -7.9835410848995041
|
|||
|
|
Iter. 3: Coupled cluster CCSD energy : -7.9836039880345924
|
|||
|
|
Iter. 4: Coupled cluster CCSD energy : -7.9836332341426832
|
|||
|
|
Iter. 5: Coupled cluster CCSD energy : -7.9836403222449865
|
|||
|
|
Iter. 6: Coupled cluster CCSD energy : -7.9836399612567641
|
|||
|
|
Iter. 7: Coupled cluster CCSD energy : -7.9836401657293576
|
|||
|
|
Iter. 8: Coupled cluster CCSD energy : -7.9836411768332374
|
|||
|
|
Iter. 9: Coupled cluster CCSD energy : -7.9836411302863270
|
|||
|
|
Iter. 10: Coupled cluster CCSD energy : -7.9836411080712075
|
|||
|
|
Iter. 11: Coupled cluster CCSD energy : -7.9836411067572666
|
|||
|
|
|
|||
|
|
CCSD energy converged to within 0.10D-07 is -7.983641106757
|
|||
|
|
Final 2-norm of the CC vector function: 1.14338569D-06
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
+-------------------------------------------------------+
|
|||
|
|
! Final results from the Coupled Cluster energy program !
|
|||
|
|
+-------------------------------------------------------+
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total SCF energy: -7.9459082797
|
|||
|
|
|
|||
|
|
Total RSTAR energy: -7.9760744810
|
|||
|
|
|
|||
|
|
Total CCSD energy: -7.9836411068
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
+--------------------------------------------+
|
|||
|
|
! 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: 1700
|
|||
|
|
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 0.1485732948 4.0428850078
|
|||
|
|
2 0.2347889959 6.3889335761
|
|||
|
|
3 0.2536311224 6.9016539197
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 1 1 -7.835067811968982
|
|||
|
|
@@ 1 2 -7.748852110841901
|
|||
|
|
@@ 1 3 -7.730009984338341
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.0429 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.4991 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.5009 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2808
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | 0.800571 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.473545 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
|
|||
|
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 |
|
|||
|
|
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 |
|
|||
|
|
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 |
|
|||
|
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191310
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058313
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.3889 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.5344 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.4656 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2882
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.888024 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | -0.210444 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097558 |
|
|||
|
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.061688 |
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072964 |
|
|||
|
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099470 |
|
|||
|
|
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123719 |
|
|||
|
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089166 |
|
|||
|
|
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061792 |
|
|||
|
|
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081151 |
|
|||
|
|
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.061209 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9481
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191347
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058191
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.9017 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 92.4485 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 7.5515 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.4989
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | -0.498432 |
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.220163 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.745306 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069122 |
|
|||
|
|
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.068611 |
|
|||
|
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.078520 |
|
|||
|
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.106080 |
|
|||
|
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.064962 |
|
|||
|
|
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.063708 |
|
|||
|
|
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.061929 |
|
|||
|
|
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.057014 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9459
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.192300
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.054960
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 1
|
|||
|
|
Multiplicity : 3
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 3356
|
|||
|
|
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 0.1360093794 3.7010034801
|
|||
|
|
2 0.2211555046 6.0179474071
|
|||
|
|
3 0.2496670977 6.7937873213
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 1 1 -7.847631727315980
|
|||
|
|
@@ 1 2 -7.762485602108406
|
|||
|
|
@@ 1 3 -7.733974009014687
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 3.7010 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.7880 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2120 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 9.0283
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | 0.790223 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.512091 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 |
|
|||
|
|
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 |
|
|||
|
|
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9453
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198784
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.022018
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.0179 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.3496 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6504 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.7195
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.864686 |
|
|||
|
|
| 1 1 | 4 1 | 4 | | -0.269122 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | -0.217045 |
|
|||
|
|
| 1 1 | 7 1 | 7 | | 0.278793 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044595 |
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039761 |
|
|||
|
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034861 |
|
|||
|
|
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046748 |
|
|||
|
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038246 |
|
|||
|
|
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029936 |
|
|||
|
|
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037640 |
|
|||
|
|
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026934 |
|
|||
|
|
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.029271 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198343
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.025694
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.7938 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9330 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0670 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.8833
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | -0.579915 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.725541 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | 0.244368 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062731 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034078 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047741 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.029665 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029450 |
|
|||
|
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034189 |
|
|||
|
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035827 |
|
|||
|
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032334 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197922
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028754
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 2
|
|||
|
|
Multiplicity : 1
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 1344
|
|||
|
|
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 0.1850765351 5.0361887039
|
|||
|
|
2 0.2659436577 7.2366950468
|
|||
|
|
3 0.3107058609 8.4547365583
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 2 1 -7.798564571692940
|
|||
|
|
@@ 2 2 -7.717697449097389
|
|||
|
|
@@ 2 3 -7.672935245817352
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 5.0362 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.0670 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.9330 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.1929
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.722815 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | -0.565192 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.201180 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.190858
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.059776
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.2367 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.7294 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.2706 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.3303
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.616876 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.679818 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | 0.256124 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
|
|||
|
|
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
|
|||
|
|
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
|
|||
|
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191551
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.057517
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4547 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.4732 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.5268 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2753
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.920949 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 |
|
|||
|
|
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 |
|
|||
|
|
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 |
|
|||
|
|
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 |
|
|||
|
|
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 |
|
|||
|
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 |
|
|||
|
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 |
|
|||
|
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 |
|
|||
|
|
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 |
|
|||
|
|
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191283
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058401
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 2
|
|||
|
|
Multiplicity : 3
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 2664
|
|||
|
|
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 0.1672157206 4.5501712202
|
|||
|
|
2 0.2590070868 7.0479413518
|
|||
|
|
3 0.3016822462 8.2091915104
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 2 1 -7.816425386119815
|
|||
|
|
@@ 2 2 -7.724634019966560
|
|||
|
|
@@ 2 3 -7.681958860567596
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.5502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.4552 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.9833
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.651163 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | -0.620765 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.306115 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | -0.245800 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.024858
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.0479 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9815 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.9671
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.735606 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.554523 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | 0.276049 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
|
|||
|
|
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197971
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028415
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.2092 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.0090 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9910 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.0162
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.382029 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.887334 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 |
|
|||
|
|
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 |
|
|||
|
|
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 |
|
|||
|
|
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 |
|
|||
|
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 |
|
|||
|
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 |
|
|||
|
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 |
|
|||
|
|
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197999
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028220
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 3
|
|||
|
|
Multiplicity : 1
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 1344
|
|||
|
|
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 0.1850765351 5.0361887039
|
|||
|
|
2 0.2659436577 7.2366950468
|
|||
|
|
3 0.3107058609 8.4547365583
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 3 1 -7.798564571692942
|
|||
|
|
@@ 3 2 -7.717697449097384
|
|||
|
|
@@ 3 3 -7.672935245817360
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 5.0362 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.0670 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.9330 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.1929
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.722815 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | -0.565192 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.201180 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.190858
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.059776
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.2367 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.7294 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.2706 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.3303
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.616876 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.679818 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | 0.256124 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
|
|||
|
|
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
|
|||
|
|
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
|
|||
|
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191551
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.057517
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4547 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.4732 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.5268 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2753
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.920949 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 |
|
|||
|
|
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 |
|
|||
|
|
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 |
|
|||
|
|
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 |
|
|||
|
|
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 |
|
|||
|
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 |
|
|||
|
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 |
|
|||
|
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 |
|
|||
|
|
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 |
|
|||
|
|
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191283
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058401
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 3
|
|||
|
|
Multiplicity : 3
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 2664
|
|||
|
|
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 0.1672157206 4.5501712202
|
|||
|
|
2 0.2590070868 7.0479413518
|
|||
|
|
3 0.3016822462 8.2091915104
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 3 1 -7.816425386119815
|
|||
|
|
@@ 3 2 -7.724634019966558
|
|||
|
|
@@ 3 3 -7.681958860567600
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.5502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.4552 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.9833
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.651163 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | -0.620765 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.306115 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | -0.245800 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.024858
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.0479 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9815 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.9671
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.735606 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.554523 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | 0.276049 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
|
|||
|
|
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197971
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028415
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.2092 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.0090 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9910 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.0162
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.382029 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.887334 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 |
|
|||
|
|
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 |
|
|||
|
|
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 |
|
|||
|
|
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 |
|
|||
|
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 |
|
|||
|
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 |
|
|||
|
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 |
|
|||
|
|
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197999
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028220
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 4
|
|||
|
|
Multiplicity : 1
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 1071
|
|||
|
|
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 0.3090195872 8.4088507166
|
|||
|
|
2 0.5564317323 15.1412776538
|
|||
|
|
3 0.5860478383 15.9471728932
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 4 1 -7.674621519524251
|
|||
|
|
@@ 4 2 -7.427209374472944
|
|||
|
|
@@ 4 3 -7.397593268463478
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4089 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.5088 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.4912 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2828
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 1 1 | 1 | | 0.945348 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 |
|
|||
|
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 |
|
|||
|
|
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 |
|
|||
|
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 |
|
|||
|
|
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 |
|
|||
|
|
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 |
|
|||
|
|
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 |
|
|||
|
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 |
|
|||
|
|
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191320
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058279
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 15.1413 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 68.7349 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 31.2651 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 1.4827
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | 0.525778 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.617719 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133601 |
|
|||
|
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133601 |
|
|||
|
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183569 |
|
|||
|
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.142474 |
|
|||
|
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.142474 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.8764
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.165813
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.111830
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 15.9472 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 84.3413 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 15.6587 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 2.3208
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | -0.789707 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.464532 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079629 |
|
|||
|
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079629 |
|
|||
|
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.079931 |
|
|||
|
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083155 |
|
|||
|
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083155 |
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085007 |
|
|||
|
|
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.080628 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087854 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.098767 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9505
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.183675
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.079142
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 4
|
|||
|
|
Multiplicity : 3
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 2131
|
|||
|
|
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 0.3088771058 8.4049735994
|
|||
|
|
2 0.5677841584 15.4501928812
|
|||
|
|
3 0.5888493598 16.0234061702
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 4 1 -7.674764000964686
|
|||
|
|
@@ 4 2 -7.415856948405227
|
|||
|
|
@@ 4 3 -7.394791746997365
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4050 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.8899 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1101 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.8110
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 1 1 | 1 | | 0.977078 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 |
|
|||
|
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 |
|
|||
|
|
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 |
|
|||
|
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 |
|
|||
|
|
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 |
|
|||
|
|
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 |
|
|||
|
|
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 |
|
|||
|
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 |
|
|||
|
|
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 |
|
|||
|
|
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197879
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.029053
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 15.4502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9921 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0079 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.9860
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | 0.742104 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.630910 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035669 |
|
|||
|
|
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033733 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037393 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043018 |
|
|||
|
|
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031036 |
|
|||
|
|
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029922 |
|
|||
|
|
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028539 |
|
|||
|
|
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029336 |
|
|||
|
|
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029126 |
|
|||
|
|
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029738 |
|
|||
|
|
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035310 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197982
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028340
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 16.0234 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.8784 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1216 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.7922
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | -0.639932 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.750152 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031365 |
|
|||
|
|
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.029743 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033484 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038803 |
|
|||
|
|
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034936 |
|
|||
|
|
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033073 |
|
|||
|
|
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035672 |
|
|||
|
|
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044592 |
|
|||
|
|
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033059 |
|
|||
|
|
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030623 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197867
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.029131
|
|||
|
|
|
|||
|
|
|
|||
|
|
CCR12 ANSATZ = 0
|
|||
|
|
|
|||
|
|
CCR12 APPROX = 0
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************
|
|||
|
|
* *
|
|||
|
|
*---------- >---------*
|
|||
|
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
|
*---------- >---------*
|
|||
|
|
* *
|
|||
|
|
*******************************************************************
|
|||
|
|
|
|||
|
|
|
|||
|
|
The Direct Coupled Cluster Energy Program
|
|||
|
|
-----------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
Number of t1 amplitudes : 44
|
|||
|
|
Number of t2 amplitudes : 1656
|
|||
|
|
Total number of amplitudes in ccsd : 1700
|
|||
|
|
|
|||
|
|
Iter. 1: Coupled cluster RSTAR energy : -7.9836411067572666
|
|||
|
|
Iter. 1: Coupled cluster CC3 energy : -7.9836411134935368
|
|||
|
|
|
|||
|
|
CC3 energy converged to within 0.10D-07 is -7.983641113494
|
|||
|
|
Final 2-norm of the CC vector function: 3.30626392D-07
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
+-------------------------------------------------------+
|
|||
|
|
! Final results from the Coupled Cluster energy program !
|
|||
|
|
+-------------------------------------------------------+
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total SCF energy: -7.9459082797
|
|||
|
|
|
|||
|
|
Total RSTAR energy: -7.9836411068
|
|||
|
|
|
|||
|
|
Total CC3 energy: -7.9836411135
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
+--------------------------------------------+
|
|||
|
|
! 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: 1700
|
|||
|
|
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= 0.253631
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.1485733037 4.0428852502
|
|||
|
|
2 0.2347889919 6.3889334671
|
|||
|
|
3 0.2536311273 6.9016540533
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 1 1 -7.835067809798574
|
|||
|
|
@@ 1 2 -7.748852121583323
|
|||
|
|
@@ 1 3 -7.730009986166700
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.0429 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.4991 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.5009 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2808
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | 0.800571 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.473545 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
|
|||
|
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 |
|
|||
|
|
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 |
|
|||
|
|
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 |
|
|||
|
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191310
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058313
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.3889 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.5344 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.4656 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2882
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.888024 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | -0.210444 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097558 |
|
|||
|
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.061688 |
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072964 |
|
|||
|
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099470 |
|
|||
|
|
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123719 |
|
|||
|
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089166 |
|
|||
|
|
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061792 |
|
|||
|
|
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081151 |
|
|||
|
|
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.061209 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9481
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191347
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058191
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.9017 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 92.4485 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 7.5515 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.4989
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | -0.498432 |
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.220163 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.745306 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069122 |
|
|||
|
|
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.068611 |
|
|||
|
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.078520 |
|
|||
|
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.106080 |
|
|||
|
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.064962 |
|
|||
|
|
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.063708 |
|
|||
|
|
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.061929 |
|
|||
|
|
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.057014 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9459
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.192300
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.054960
|
|||
|
|
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= 0.253631
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.148573 4.042885
|
|||
|
|
2 0.234789 6.388933
|
|||
|
|
3 0.253631 6.901654
|
|||
|
|
|
|||
|
|
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 -7.730009986166557
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.0429 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.4991 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.5009 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2808
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | 0.800571 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.473545 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
|
|||
|
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 |
|
|||
|
|
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 |
|
|||
|
|
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 |
|
|||
|
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191310
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058313
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.3889 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.5344 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.4656 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2882
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.888024 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | -0.210444 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097558 |
|
|||
|
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.061688 |
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072964 |
|
|||
|
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099470 |
|
|||
|
|
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123719 |
|
|||
|
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089166 |
|
|||
|
|
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061792 |
|
|||
|
|
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081151 |
|
|||
|
|
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.061209 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9481
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191347
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058191
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.9017 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 92.4485 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 7.5515 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.4989
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | -0.498432 |
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.220163 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.745306 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.069122 |
|
|||
|
|
| 1 1 1 1 | 3 3 1 1 | 3 3 | 6 | -0.068611 |
|
|||
|
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.078520 |
|
|||
|
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.106080 |
|
|||
|
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.064962 |
|
|||
|
|
| 1 1 1 1 | 10 3 1 1 | 10 3 | 48 | 0.063708 |
|
|||
|
|
| 1 1 1 1 | 12 3 1 1 | 12 3 | 69 | -0.061929 |
|
|||
|
|
| 1 1 1 1 | 16 3 1 1 | 16 3 | 123 | -0.057014 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9459
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.192300
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.054960
|
|||
|
|
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= 0.234789
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.148573 4.042885
|
|||
|
|
2 0.234789 6.388933
|
|||
|
|
|
|||
|
|
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 -7.748852121583151
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.0429 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.4991 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.5009 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2808
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | 0.800571 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.473545 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
|
|||
|
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 |
|
|||
|
|
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 |
|
|||
|
|
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 |
|
|||
|
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191310
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058313
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.3889 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.5344 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.4656 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2882
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.888024 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | -0.210444 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097558 |
|
|||
|
|
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.061688 |
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.072964 |
|
|||
|
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.099470 |
|
|||
|
|
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.123719 |
|
|||
|
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.089166 |
|
|||
|
|
| 1 1 1 1 | 10 2 1 1 | 10 2 | 47 | 0.061792 |
|
|||
|
|
| 1 1 1 1 | 12 2 1 1 | 12 2 | 68 | -0.081151 |
|
|||
|
|
| 1 1 1 1 | 16 2 1 1 | 16 2 | 122 | -0.061209 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9481
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191347
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058191
|
|||
|
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
|
Start vector is a CC3 RE vector
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC3 excitation energies with Omega= 0.148573
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.148573 4.042885
|
|||
|
|
|
|||
|
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 1 1 -7.835067809798549
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.0429 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.4991 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.5009 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2808
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | 0.800571 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.473545 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.077801 |
|
|||
|
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.119229 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.085184 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.101673 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.066029 |
|
|||
|
|
| 1 1 1 1 | 10 1 1 1 | 10 1 | 46 | 0.070566 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | 67 | -0.062776 |
|
|||
|
|
| 1 1 1 1 | 16 1 1 1 | 16 1 | 121 | -0.063356 |
|
|||
|
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.058689 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9611
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191310
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058313
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 1
|
|||
|
|
Multiplicity : 3
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 3356
|
|||
|
|
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= 0.249667
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.1360093722 3.7010032839
|
|||
|
|
2 0.2211555128 6.0179476297
|
|||
|
|
3 0.2496670985 6.7937873417
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 1 1 -7.847631741265022
|
|||
|
|
@@ 1 2 -7.762485600664649
|
|||
|
|
@@ 1 3 -7.733974015001224
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 3.7010 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.7880 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2120 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 9.0283
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | 0.790223 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.512091 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 |
|
|||
|
|
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 |
|
|||
|
|
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9453
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198784
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.022018
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.0179 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.3496 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6504 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.7195
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.864686 |
|
|||
|
|
| 1 1 | 4 1 | 4 | | -0.269122 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | -0.217045 |
|
|||
|
|
| 1 1 | 7 1 | 7 | | 0.278793 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044595 |
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039761 |
|
|||
|
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034861 |
|
|||
|
|
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046748 |
|
|||
|
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038246 |
|
|||
|
|
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029936 |
|
|||
|
|
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037640 |
|
|||
|
|
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026934 |
|
|||
|
|
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.029271 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198343
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.025694
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.7938 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9330 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0670 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.8833
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | -0.579915 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.725541 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | 0.244368 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062731 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034078 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047741 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.029665 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029450 |
|
|||
|
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034189 |
|
|||
|
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035827 |
|
|||
|
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032334 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197922
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028754
|
|||
|
|
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= 0.249667
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.136009 3.701003
|
|||
|
|
2 0.221156 6.017948
|
|||
|
|
3 0.249667 6.793787
|
|||
|
|
|
|||
|
|
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 -7.733974015001215
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 3.7010 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.7880 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2120 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 9.0283
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | 0.790223 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.512091 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 |
|
|||
|
|
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 |
|
|||
|
|
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9453
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198784
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.022018
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.0179 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.3496 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6504 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.7195
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.864686 |
|
|||
|
|
| 1 1 | 4 1 | 4 | | -0.269122 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | -0.217045 |
|
|||
|
|
| 1 1 | 7 1 | 7 | | 0.278793 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044595 |
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039761 |
|
|||
|
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034861 |
|
|||
|
|
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046748 |
|
|||
|
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038246 |
|
|||
|
|
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029936 |
|
|||
|
|
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037640 |
|
|||
|
|
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026934 |
|
|||
|
|
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.029271 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198343
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.025694
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.7938 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9330 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0670 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.8833
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | -0.579915 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.725541 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | 0.244368 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.062731 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034078 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.047741 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.029665 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | 0.029450 |
|
|||
|
|
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.034189 |
|
|||
|
|
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.035827 |
|
|||
|
|
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.032334 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197922
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028754
|
|||
|
|
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= 0.221156
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.136009 3.701003
|
|||
|
|
2 0.221156 6.017948
|
|||
|
|
|
|||
|
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 1 2 -7.762485600664593
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 3.7010 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.7880 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2120 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 9.0283
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | 0.790223 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.512091 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 |
|
|||
|
|
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 |
|
|||
|
|
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9453
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198784
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.022018
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 6.0179 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.3496 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.6504 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.7195
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 2 1 | 2 | | 0.864686 |
|
|||
|
|
| 1 1 | 4 1 | 4 | | -0.269122 |
|
|||
|
|
| 1 1 | 6 1 | 6 | | -0.217045 |
|
|||
|
|
| 1 1 | 7 1 | 7 | | 0.278793 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044595 |
|
|||
|
|
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.039761 |
|
|||
|
|
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.034861 |
|
|||
|
|
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.046748 |
|
|||
|
|
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.038246 |
|
|||
|
|
| 1 1 1 1 | 10 2 1 1 | 10 2 | (-) 47 | 0.029936 |
|
|||
|
|
| 1 1 1 1 | 12 2 1 1 | 12 2 | (-) 68 | -0.037640 |
|
|||
|
|
| 1 1 1 1 | 15 2 1 1 | 15 2 | (-) 107 | 0.026934 |
|
|||
|
|
| 1 1 1 1 | 16 2 1 1 | 16 2 | (-) 122 | -0.029271 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198343
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.025694
|
|||
|
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
|
Start vector is a CC3 RE vector
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC3 excitation energies with Omega= 0.136009
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.136009 3.701003
|
|||
|
|
|
|||
|
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 1 1 -7.847631741265022
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 3.7010 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.7880 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.2120 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 9.0283
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 1 1 | 1 1 | 1 | | 0.790223 |
|
|||
|
|
| 1 1 | 3 1 | 3 | | 0.512091 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023409 |
|
|||
|
|
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.034873 |
|
|||
|
|
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.038326 |
|
|||
|
|
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.033015 |
|
|||
|
|
| 1 1 1 1 | 10 1 1 1 | 10 1 | (-) 46 | 0.028325 |
|
|||
|
|
| 1 1 1 1 | 12 1 1 1 | 12 1 | (-) 67 | -0.027962 |
|
|||
|
|
| 1 1 1 1 | 16 1 1 1 | 16 1 | (-) 121 | -0.030115 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9453
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198784
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.022018
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 2
|
|||
|
|
Multiplicity : 1
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 1344
|
|||
|
|
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= 0.310706
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.1850765358 5.0361887226
|
|||
|
|
2 0.2659436581 7.2366950590
|
|||
|
|
3 0.3107058606 8.4547365490
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 2 1 -7.798564577739993
|
|||
|
|
@@ 2 2 -7.717697455384052
|
|||
|
|
@@ 2 3 -7.672935252897208
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 5.0362 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.0670 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.9330 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.1929
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.722815 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | -0.565192 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.201180 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.190858
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.059776
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.2367 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.7294 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.2706 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.3303
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.616876 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.679818 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | 0.256124 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
|
|||
|
|
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
|
|||
|
|
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
|
|||
|
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191551
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.057517
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4547 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.4732 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.5268 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2753
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.920949 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 |
|
|||
|
|
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 |
|
|||
|
|
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 |
|
|||
|
|
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 |
|
|||
|
|
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 |
|
|||
|
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 |
|
|||
|
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 |
|
|||
|
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 |
|
|||
|
|
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 |
|
|||
|
|
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191283
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058401
|
|||
|
|
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= 0.310706
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.185077 5.036189
|
|||
|
|
2 0.265944 7.236695
|
|||
|
|
3 0.310706 8.454737
|
|||
|
|
|
|||
|
|
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 -7.672935252897206
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 5.0362 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.0670 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.9330 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.1929
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.722815 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | -0.565192 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.201180 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.190858
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.059776
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.2367 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.7294 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.2706 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.3303
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.616876 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.679818 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | 0.256124 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
|
|||
|
|
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
|
|||
|
|
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
|
|||
|
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191551
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.057517
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4547 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.4732 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.5268 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2753
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.920949 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 |
|
|||
|
|
| 2 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 |
|
|||
|
|
| 2 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 |
|
|||
|
|
| 2 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 |
|
|||
|
|
| 2 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 |
|
|||
|
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 |
|
|||
|
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 |
|
|||
|
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 |
|
|||
|
|
| 2 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 |
|
|||
|
|
| 2 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191283
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058401
|
|||
|
|
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= 0.265944
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.185077 5.036189
|
|||
|
|
2 0.265944 7.236695
|
|||
|
|
|
|||
|
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 2 2 -7.717697455384052
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 5.0362 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.0670 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.9330 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.1929
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.722815 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | -0.565192 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.201180 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.190858
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.059776
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.2367 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.7294 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.2706 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.3303
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.616876 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.679818 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | 0.256124 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
|
|||
|
|
| 2 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
|
|||
|
|
| 2 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
|
|||
|
|
| 2 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191551
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.057517
|
|||
|
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
|
Start vector is a CC3 RE vector
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC3 excitation energies with Omega= 0.185077
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.185077 5.036189
|
|||
|
|
|
|||
|
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 2 1 -7.798564577739993
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 5.0362 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.0670 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.9330 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.1929
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.722815 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | -0.565192 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.201180 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.190858
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.059776
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 2
|
|||
|
|
Multiplicity : 3
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 2664
|
|||
|
|
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= 0.301682
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.1672157225 4.5501712699
|
|||
|
|
2 0.2590070880 7.0479413846
|
|||
|
|
3 0.3016822487 8.2091915795
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 2 1 -7.816425391028839
|
|||
|
|
@@ 2 2 -7.724634025495749
|
|||
|
|
@@ 2 3 -7.681958864764095
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.5502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.4552 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.9833
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.651163 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | -0.620765 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.306115 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | -0.245800 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.024858
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.0479 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9815 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.9671
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.735606 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.554523 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | 0.276049 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
|
|||
|
|
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197971
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028415
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.2092 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.0090 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9910 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.0162
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.382029 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.887334 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 |
|
|||
|
|
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 |
|
|||
|
|
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 |
|
|||
|
|
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 |
|
|||
|
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 |
|
|||
|
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 |
|
|||
|
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 |
|
|||
|
|
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197999
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028220
|
|||
|
|
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= 0.301682
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.167216 4.550171
|
|||
|
|
2 0.259007 7.047941
|
|||
|
|
3 0.301682 8.209192
|
|||
|
|
|
|||
|
|
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 -7.681958864764095
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.5502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.4552 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.9833
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.651163 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | -0.620765 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.306115 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | -0.245800 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.024858
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.0479 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9815 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.9671
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.735606 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.554523 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | 0.276049 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
|
|||
|
|
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197971
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028415
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.2092 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.0090 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9910 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.0162
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.382029 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.887334 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 |
|
|||
|
|
| 2 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 |
|
|||
|
|
| 2 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 |
|
|||
|
|
| 2 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 |
|
|||
|
|
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 |
|
|||
|
|
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 |
|
|||
|
|
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 |
|
|||
|
|
| 2 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197999
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028220
|
|||
|
|
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= 0.259007
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.167216 4.550171
|
|||
|
|
2 0.259007 7.047941
|
|||
|
|
|
|||
|
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 2 2 -7.724634025495748
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.5502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.4552 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.9833
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.651163 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | -0.620765 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.306115 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | -0.245800 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.024858
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.0479 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9815 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.9671
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.735606 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | 0.554523 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | 0.276049 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
|
|||
|
|
| 2 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197971
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028415
|
|||
|
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
|
Start vector is a CC3 RE vector
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC3 excitation energies with Omega= 0.167216
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.167216 4.550171
|
|||
|
|
|
|||
|
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 2 1 -7.816425391028839
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.5502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.4552 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.9833
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 2 1 | 1 1 | 1 | | 0.651163 |
|
|||
|
|
| 2 1 | 2 1 | 2 | | -0.620765 |
|
|||
|
|
| 2 1 | 3 1 | 3 | | 0.306115 |
|
|||
|
|
| 2 1 | 4 1 | 4 | | -0.245800 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
|
|||
|
|
| 2 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
|
|||
|
|
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
|
|||
|
|
| 2 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
|
|||
|
|
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
|
|||
|
|
| 2 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
|
|||
|
|
| 2 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
|
|||
|
|
| 2 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
|
|||
|
|
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.024858
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 3
|
|||
|
|
Multiplicity : 1
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 1344
|
|||
|
|
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= 0.310706
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.1850765358 5.0361887226
|
|||
|
|
2 0.2659436581 7.2366950590
|
|||
|
|
3 0.3107058606 8.4547365490
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 3 1 -7.798564577739994
|
|||
|
|
@@ 3 2 -7.717697455384052
|
|||
|
|
@@ 3 3 -7.672935252897229
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 5.0362 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.0670 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.9330 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.1929
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.722815 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | -0.565192 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.201180 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.190858
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.059776
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.2367 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.7294 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.2706 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.3303
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.616876 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.679818 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | 0.256124 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
|
|||
|
|
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
|
|||
|
|
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
|
|||
|
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191551
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.057517
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4547 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.4732 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.5268 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2753
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.920949 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 |
|
|||
|
|
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 |
|
|||
|
|
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 |
|
|||
|
|
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 |
|
|||
|
|
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 |
|
|||
|
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 |
|
|||
|
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 |
|
|||
|
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 |
|
|||
|
|
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 |
|
|||
|
|
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191283
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058401
|
|||
|
|
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= 0.310706
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.185077 5.036189
|
|||
|
|
2 0.265944 7.236695
|
|||
|
|
3 0.310706 8.454737
|
|||
|
|
|
|||
|
|
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 -7.672935252897229
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 5.0362 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.0670 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.9330 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.1929
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.722815 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | -0.565192 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.201180 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.190858
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.059776
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.2367 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.7294 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.2706 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.3303
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.616876 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.679818 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | 0.256124 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
|
|||
|
|
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
|
|||
|
|
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
|
|||
|
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191551
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.057517
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4547 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.4732 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.5268 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2753
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.920949 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 17 4 1 1 | 17 4 | 89 | -0.085446 |
|
|||
|
|
| 3 1 1 1 | 18 4 1 1 | 18 4 | 90 | -0.067981 |
|
|||
|
|
| 3 1 1 1 | 19 4 1 1 | 19 4 | 91 | -0.082405 |
|
|||
|
|
| 3 1 1 1 | 20 4 1 1 | 20 4 | 92 | 0.097227 |
|
|||
|
|
| 3 1 1 1 | 23 4 1 1 | 23 4 | 95 | -0.126530 |
|
|||
|
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | 97 | 0.090140 |
|
|||
|
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | 98 | 0.066232 |
|
|||
|
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | 100 | -0.088306 |
|
|||
|
|
| 3 1 1 1 | 7 5 1 1 | 7 5 | 103 | 0.061374 |
|
|||
|
|
| 3 1 1 1 | 8 5 1 1 | 8 5 | 104 | -0.067368 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191283
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058401
|
|||
|
|
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= 0.265944
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.185077 5.036189
|
|||
|
|
2 0.265944 7.236695
|
|||
|
|
|
|||
|
|
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 3 2 -7.717697455384051
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 5.0362 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.0670 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.9330 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.1929
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.722815 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | -0.565192 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.201180 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.190858
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.059776
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.2367 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.7294 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.2706 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.3303
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.616876 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.679818 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | 0.256124 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.059719 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.063822 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.082340 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.062702 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.058739 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | -0.068110 |
|
|||
|
|
| 3 1 1 1 | 23 2 1 1 | 23 2 | 47 | -0.068316 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | 0.070652 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | -0.082561 |
|
|||
|
|
| 3 1 1 1 | 5 3 1 1 | 5 3 | 53 | 0.059306 |
|
|||
|
|
| 3 1 1 1 | 6 3 1 1 | 6 3 | 54 | 0.059431 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9789
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191551
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.057517
|
|||
|
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
|
Start vector is a CC3 RE vector
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC3 excitation energies with Omega= 0.185077
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.185077 5.036189
|
|||
|
|
|
|||
|
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 3 1 -7.798564577739993
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 5.0362 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.0670 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.9330 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.1929
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.722815 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | -0.565192 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.201180 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075137 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | 3 | -0.070715 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.077944 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | 7 | -0.091303 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.066296 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | 12 | -0.062256 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | 45 | 0.063223 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | 48 | -0.064082 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | 51 | 0.068108 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9636
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.190858
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.059776
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 3
|
|||
|
|
Multiplicity : 3
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 2664
|
|||
|
|
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= 0.301682
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.1672157225 4.5501712699
|
|||
|
|
2 0.2590070880 7.0479413846
|
|||
|
|
3 0.3016822487 8.2091915795
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 3 1 -7.816425391028839
|
|||
|
|
@@ 3 2 -7.724634025495748
|
|||
|
|
@@ 3 3 -7.681958864764112
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.5502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.4552 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.9833
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.651163 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | -0.620765 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.306115 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | -0.245800 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.024858
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.0479 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9815 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.9671
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.735606 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.554523 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | 0.276049 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
|
|||
|
|
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197971
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028415
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.2092 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.0090 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9910 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.0162
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.382029 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.887334 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 |
|
|||
|
|
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 |
|
|||
|
|
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 |
|
|||
|
|
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 |
|
|||
|
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 |
|
|||
|
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 |
|
|||
|
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 |
|
|||
|
|
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197999
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028220
|
|||
|
|
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= 0.301682
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.167216 4.550171
|
|||
|
|
2 0.259007 7.047941
|
|||
|
|
3 0.301682 8.209192
|
|||
|
|
|
|||
|
|
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 -7.681958864764112
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.5502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.4552 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.9833
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.651163 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | -0.620765 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.306115 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | -0.245800 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.024858
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.0479 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9815 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.9671
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.735606 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.554523 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | 0.276049 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
|
|||
|
|
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197971
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028415
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.2092 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.0090 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.9910 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.0162
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.382029 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.887334 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 17 4 1 1 | 17 4 | (-) 89 | 0.043846 |
|
|||
|
|
| 3 1 1 1 | 19 4 1 1 | 19 4 | (-) 91 | 0.041137 |
|
|||
|
|
| 3 1 1 1 | 20 4 1 1 | 20 4 | (-) 92 | -0.041686 |
|
|||
|
|
| 3 1 1 1 | 23 4 1 1 | 23 4 | (-) 95 | 0.050587 |
|
|||
|
|
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 97 | -0.039769 |
|
|||
|
|
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 98 | -0.031671 |
|
|||
|
|
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 100 | 0.035807 |
|
|||
|
|
| 3 1 1 1 | 8 5 1 1 | 8 5 | (-) 104 | 0.029552 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9726
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197999
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028220
|
|||
|
|
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= 0.259007
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.167216 4.550171
|
|||
|
|
2 0.259007 7.047941
|
|||
|
|
|
|||
|
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 3 2 -7.724634025495748
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.5502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.4552 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.9833
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.651163 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | -0.620765 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.306115 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | -0.245800 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.024858
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 7.0479 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9815 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0185 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.9671
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.735606 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | 0.554523 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | 0.276049 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.036803 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.036156 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.039337 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.050054 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.037490 |
|
|||
|
|
| 3 1 1 1 | 10 1 1 1 | 10 1 | (-) 10 | -0.029137 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.035367 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | 0.030888 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9675
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197971
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028415
|
|||
|
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
|
Start vector is a CC3 RE vector
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC3 excitation energies with Omega= 0.167216
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.167216 4.550171
|
|||
|
|
|
|||
|
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 3 1 -7.816425391028839
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 4.5502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 98.4552 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 1.5448 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 7.9833
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 3 1 | 1 1 | 1 | | 0.651163 |
|
|||
|
|
| 3 1 | 2 1 | 2 | | -0.620765 |
|
|||
|
|
| 3 1 | 3 1 | 3 | | 0.306115 |
|
|||
|
|
| 3 1 | 4 1 | 4 | | -0.245800 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.029040 |
|
|||
|
|
| 3 1 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.027670 |
|
|||
|
|
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.030780 |
|
|||
|
|
| 3 1 1 1 | 7 1 1 1 | 7 1 | (-) 7 | 0.037767 |
|
|||
|
|
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.028000 |
|
|||
|
|
| 3 1 1 1 | 12 1 1 1 | 12 1 | (-) 12 | 0.025786 |
|
|||
|
|
| 3 1 1 1 | 21 2 1 1 | 21 2 | (-) 45 | -0.025054 |
|
|||
|
|
| 3 1 1 1 | 24 2 1 1 | 24 2 | (-) 48 | 0.026592 |
|
|||
|
|
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 51 | -0.031654 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.198449
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.024858
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 4
|
|||
|
|
Multiplicity : 1
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 1071
|
|||
|
|
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= 0.586048
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.3090195875 8.4088507238
|
|||
|
|
2 0.5564317346 15.1412777167
|
|||
|
|
3 0.5860478392 15.9471729188
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 4 1 -7.674621525997101
|
|||
|
|
@@ 4 2 -7.427209378898888
|
|||
|
|
@@ 4 3 -7.397593274259008
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4089 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.5088 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.4912 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2828
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 1 1 | 1 | | 0.945348 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 |
|
|||
|
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 |
|
|||
|
|
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 |
|
|||
|
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 |
|
|||
|
|
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 |
|
|||
|
|
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 |
|
|||
|
|
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 |
|
|||
|
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 |
|
|||
|
|
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191320
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058279
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 15.1413 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 68.7349 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 31.2651 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 1.4827
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | 0.525778 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.617719 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133601 |
|
|||
|
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133601 |
|
|||
|
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183569 |
|
|||
|
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.142474 |
|
|||
|
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.142474 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.8764
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.165813
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.111830
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 15.9472 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 84.3413 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 15.6587 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 2.3208
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | -0.789707 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.464533 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079629 |
|
|||
|
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079629 |
|
|||
|
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.079931 |
|
|||
|
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083155 |
|
|||
|
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083155 |
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085007 |
|
|||
|
|
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.080628 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087854 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.098767 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9505
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.183675
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.079142
|
|||
|
|
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= 0.586048
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.309020 8.408851
|
|||
|
|
2 0.556432 15.141278
|
|||
|
|
3 0.586048 15.947173
|
|||
|
|
|
|||
|
|
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 -7.397593274259007
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4089 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.5088 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.4912 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2828
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 1 1 | 1 | | 0.945348 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 |
|
|||
|
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 |
|
|||
|
|
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 |
|
|||
|
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 |
|
|||
|
|
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 |
|
|||
|
|
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 |
|
|||
|
|
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 |
|
|||
|
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 |
|
|||
|
|
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191320
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058279
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 15.1413 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 68.7349 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 31.2651 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 1.4827
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | 0.525778 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.617719 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133601 |
|
|||
|
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133601 |
|
|||
|
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183569 |
|
|||
|
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.142474 |
|
|||
|
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.142474 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.8764
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.165813
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.111830
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 15.9472 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 84.3413 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 15.6587 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 2.3208
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | -0.789707 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.464533 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.079629 |
|
|||
|
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.079629 |
|
|||
|
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.079931 |
|
|||
|
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.083155 |
|
|||
|
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.083155 |
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | 621 | 0.085007 |
|
|||
|
|
| 4 1 1 1 | 3 5 1 1 | 3 5 | 623 | 0.080628 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | 624 | -0.087854 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | 627 | 0.098767 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9505
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.183675
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.079142
|
|||
|
|
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= 0.556432
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.309020 8.408851
|
|||
|
|
2 0.556432 15.141278
|
|||
|
|
|
|||
|
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 4 2 -7.427209378898888
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4089 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.5088 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.4912 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2828
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 1 1 | 1 | | 0.945348 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 |
|
|||
|
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 |
|
|||
|
|
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 |
|
|||
|
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 |
|
|||
|
|
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 |
|
|||
|
|
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 |
|
|||
|
|
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 |
|
|||
|
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 |
|
|||
|
|
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191320
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058279
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 15.1413 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 68.7349 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 31.2651 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 1.4827
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | 0.525778 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.617719 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.133601 |
|
|||
|
|
| 3 2 1 1 | 1 2 1 1 | 1 2 | 25 | 0.133601 |
|
|||
|
|
| 3 2 1 1 | 2 2 1 1 | 2 2 | 26 | -0.183569 |
|
|||
|
|
| 3 2 1 1 | 3 2 1 1 | 3 2 | 27 | 0.142474 |
|
|||
|
|
| 3 2 1 1 | 2 3 1 1 | 2 3 | 50 | 0.142474 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.8764
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.165813
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.111830
|
|||
|
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
|
Start vector is a CC3 RE vector
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC3 excitation energies with Omega= 0.309020
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.309020 8.408851
|
|||
|
|
|
|||
|
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 4 1 -7.674621525997101
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4089 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 91.5088 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution : 8.4912 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 3.2828
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 1 1 | 1 | | 0.945348 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | 577 | -0.093043 |
|
|||
|
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | 578 | -0.063718 |
|
|||
|
|
| 4 1 1 1 | 3 1 1 1 | 3 1 | 579 | -0.088191 |
|
|||
|
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | 580 | 0.098526 |
|
|||
|
|
| 4 1 1 1 | 7 1 1 1 | 7 1 | 583 | -0.118377 |
|
|||
|
|
| 4 1 1 1 | 9 1 1 1 | 9 1 | 585 | 0.087351 |
|
|||
|
|
| 4 1 1 1 | 10 1 1 1 | 10 1 | 586 | 0.073875 |
|
|||
|
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | 588 | -0.081820 |
|
|||
|
|
| 4 1 1 1 | 5 2 1 1 | 5 2 | 592 | -0.071632 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9812
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.191320
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.058279
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
--------------------------
|
|||
|
|
Symmetry class Nr.: 4
|
|||
|
|
Multiplicity : 3
|
|||
|
|
--------------------------
|
|||
|
|
|
|||
|
|
Length of Excitation vectors in this class is: 2131
|
|||
|
|
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= 0.588849
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
1 0.3088771074 8.4049736431
|
|||
|
|
2 0.5677841606 15.4501929430
|
|||
|
|
3 0.5888493622 16.0234062358
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@ 4 1 -7.674764006094834
|
|||
|
|
@@ 4 2 -7.415856952873586
|
|||
|
|
@@ 4 3 -7.394791751324001
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4050 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.8899 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1101 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.8110
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 1 1 | 1 | | 0.977078 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 |
|
|||
|
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 |
|
|||
|
|
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 |
|
|||
|
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 |
|
|||
|
|
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 |
|
|||
|
|
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 |
|
|||
|
|
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 |
|
|||
|
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 |
|
|||
|
|
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 |
|
|||
|
|
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197879
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.029053
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 15.4502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9921 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0079 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.9860
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | 0.742104 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.630910 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035669 |
|
|||
|
|
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033733 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037393 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043018 |
|
|||
|
|
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031036 |
|
|||
|
|
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029922 |
|
|||
|
|
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028539 |
|
|||
|
|
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029336 |
|
|||
|
|
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029126 |
|
|||
|
|
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029738 |
|
|||
|
|
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035310 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197982
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028340
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 16.0234 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.8784 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1216 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.7922
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | -0.639932 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.750152 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031365 |
|
|||
|
|
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.029743 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033484 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038803 |
|
|||
|
|
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034936 |
|
|||
|
|
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033073 |
|
|||
|
|
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035672 |
|
|||
|
|
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044592 |
|
|||
|
|
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033059 |
|
|||
|
|
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030623 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197867
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.029131
|
|||
|
|
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= 0.588849
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.308877 8.404974
|
|||
|
|
2 0.567784 15.450193
|
|||
|
|
3 0.588849 16.023406
|
|||
|
|
|
|||
|
|
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 -7.394791751324001
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4050 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.8899 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1101 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.8110
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 1 1 | 1 | | 0.977078 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 |
|
|||
|
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 |
|
|||
|
|
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 |
|
|||
|
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 |
|
|||
|
|
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 |
|
|||
|
|
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 |
|
|||
|
|
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 |
|
|||
|
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 |
|
|||
|
|
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 |
|
|||
|
|
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197879
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.029053
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 15.4502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9921 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0079 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.9860
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | 0.742104 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.630910 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035669 |
|
|||
|
|
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033733 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037393 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043018 |
|
|||
|
|
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031036 |
|
|||
|
|
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029922 |
|
|||
|
|
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028539 |
|
|||
|
|
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029336 |
|
|||
|
|
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029126 |
|
|||
|
|
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029738 |
|
|||
|
|
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035310 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197982
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028340
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 16.0234 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.8784 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1216 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.7922
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | -0.639932 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.750152 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | -0.031365 |
|
|||
|
|
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | -0.029743 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | 0.033484 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | -0.038803 |
|
|||
|
|
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.034936 |
|
|||
|
|
| 4 1 1 1 | 3 9 1 1 | 3 9 | (-) 667 | 0.033073 |
|
|||
|
|
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.035672 |
|
|||
|
|
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.044592 |
|
|||
|
|
| 4 1 1 1 | 9 9 1 1 | 9 9 | (-) 673 | -0.033059 |
|
|||
|
|
| 4 1 1 1 | 1 10 1 1 | 1 10 | (-) 676 | 0.030623 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9921
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197867
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.029131
|
|||
|
|
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= 0.567784
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.308877 8.404974
|
|||
|
|
2 0.567784 15.450193
|
|||
|
|
|
|||
|
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 4 2 -7.415856952873590
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4050 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.8899 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1101 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.8110
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 1 1 | 1 | | 0.977078 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 |
|
|||
|
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 |
|
|||
|
|
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 |
|
|||
|
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 |
|
|||
|
|
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 |
|
|||
|
|
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 |
|
|||
|
|
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 |
|
|||
|
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 |
|
|||
|
|
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 |
|
|||
|
|
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197879
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.029053
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 15.4502 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.9921 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.0079 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.9860
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 2 1 | 2 | | 0.742104 |
|
|||
|
|
| 4 1 | 3 1 | 3 | | 0.630910 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 5 1 1 | 1 5 | (-) 621 | 0.035669 |
|
|||
|
|
| 4 1 1 1 | 3 5 1 1 | 3 5 | (-) 623 | 0.033733 |
|
|||
|
|
| 4 1 1 1 | 4 5 1 1 | 4 5 | (-) 624 | -0.037393 |
|
|||
|
|
| 4 1 1 1 | 7 5 1 1 | 7 5 | (-) 627 | 0.043018 |
|
|||
|
|
| 4 1 1 1 | 9 5 1 1 | 9 5 | (-) 629 | -0.031036 |
|
|||
|
|
| 4 1 1 1 | 10 5 1 1 | 10 5 | (-) 630 | -0.029922 |
|
|||
|
|
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 632 | 0.028539 |
|
|||
|
|
| 4 1 1 1 | 5 6 1 1 | 5 6 | (-) 636 | 0.029336 |
|
|||
|
|
| 4 1 1 1 | 1 9 1 1 | 1 9 | (-) 665 | 0.029126 |
|
|||
|
|
| 4 1 1 1 | 4 9 1 1 | 4 9 | (-) 668 | -0.029738 |
|
|||
|
|
| 4 1 1 1 | 7 9 1 1 | 7 9 | (-) 671 | 0.035310 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197982
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.028340
|
|||
|
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
|
Start vector is a CC3 RE vector
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC3 excitation energies with Omega= 0.308877
|
|||
|
|
=====================================================
|
|||
|
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|
|||
|
|
Excitation no. Hartree eV
|
|||
|
|
-------------- ------- --
|
|||
|
|
|
|||
|
|
1 0.308877 8.404974
|
|||
|
|
|
|||
|
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
|
Excitation no. Energy (Hartree)
|
|||
|
|
-------------------------------------
|
|||
|
|
@@@ 4 1 -7.674764006094834
|
|||
|
|
|
|||
|
|
|
|||
|
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
|
-------------------------------------------------------------
|
|||
|
|
|
|||
|
|
Excitation Energy : 8.4050 eV
|
|||
|
|
|
|||
|
|
|
|||
|
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
|
--------------------------------------------------------
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Single Excitation Contribution : 97.8899 %
|
|||
|
|
|
|||
|
|
Double Excitation Contribution (+/-): 0.0000 % / 2.1101 %
|
|||
|
|
|
|||
|
|
||T1||/||T2|| : 6.8110
|
|||
|
|
|
|||
|
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| 4 1 | 1 1 | 1 | | 0.977078 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 577 | 0.047389 |
|
|||
|
|
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 578 | 0.032463 |
|
|||
|
|
| 4 1 1 1 | 3 1 1 1 | 3 1 | (-) 579 | 0.045096 |
|
|||
|
|
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 580 | -0.049800 |
|
|||
|
|
| 4 1 1 1 | 7 1 1 1 | 7 1 | (-) 583 | 0.060836 |
|
|||
|
|
| 4 1 1 1 | 9 1 1 1 | 9 1 | (-) 585 | -0.044775 |
|
|||
|
|
| 4 1 1 1 | 10 1 1 1 | 10 1 | (-) 586 | -0.038150 |
|
|||
|
|
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 588 | 0.041976 |
|
|||
|
|
| 4 1 1 1 | 4 2 1 1 | 4 2 | (-) 591 | -0.029980 |
|
|||
|
|
| 4 1 1 1 | 5 2 1 1 | 5 2 | (-) 592 | 0.037053 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all single excitations greater than 0.197879
|
|||
|
|
|
|||
|
|
|
|||
|
|
Printed all double excitations greater than 0.029053
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
*******************************************************************************
|
|||
|
|
* *
|
|||
|
|
* *
|
|||
|
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
|
* *
|
|||
|
|
* *
|
|||
|
|
*******************************************************************************
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total SCF energy: -7.9459082797
|
|||
|
|
Total MP2 energy: -7.9760143635
|
|||
|
|
Total CC2 energy: -7.9760744810
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|
|(spin, | +------------------------------------------------------------+
|
|||
|
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| ^1A1 | 1 | 0.1575271 | 4.28653 | 34573.205 | 96.30 |
|
|||
|
|
| ^1A1 | 2 | 0.2421626 | 6.58958 | 53148.540 | 95.79 |
|
|||
|
|
| ^1A1 | 3 | 0.2595382 | 7.06239 | 56962.051 | 96.06 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^3A1 | 1 | 0.1394006 | 3.79328 | 30594.905 | 99.50 |
|
|||
|
|
| ^3A1 | 2 | 0.2259346 | 6.14799 | 49586.916 | 99.27 |
|
|||
|
|
| ^3A1 | 3 | 0.2548420 | 6.93460 | 55931.364 | 98.89 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^1B1 | 1 | 0.1938108 | 5.27386 | 42536.544 | 95.65 |
|
|||
|
|
| ^1B1 | 2 | 0.2723793 | 7.41182 | 59780.335 | 95.62 |
|
|||
|
|
| ^1B1 | 3 | 0.3193021 | 8.68865 | 70078.711 | 95.95 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^3B1 | 1 | 0.1726427 | 4.69785 | 37890.685 | 99.47 |
|
|||
|
|
| ^3B1 | 2 | 0.2643063 | 7.19214 | 58008.520 | 98.96 |
|
|||
|
|
| ^3B1 | 3 | 0.3090935 | 8.41086 | 67838.174 | 99.16 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^1B2 | 1 | 0.1938108 | 5.27386 | 42536.544 | 95.65 |
|
|||
|
|
| ^1B2 | 2 | 0.2723793 | 7.41182 | 59780.335 | 95.62 |
|
|||
|
|
| ^1B2 | 3 | 0.3193021 | 8.68865 | 70078.711 | 95.95 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^3B2 | 1 | 0.1726427 | 4.69785 | 37890.685 | 99.47 |
|
|||
|
|
| ^3B2 | 2 | 0.2643063 | 7.19214 | 58008.520 | 98.96 |
|
|||
|
|
| ^3B2 | 3 | 0.3090935 | 8.41086 | 67838.174 | 99.16 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^1A2 | 1 | 0.3164662 | 8.61148 | 69456.306 | 95.65 |
|
|||
|
|
| ^1A2 | 2 | 0.5766368 | 15.69109 | 126557.149 | 95.19 |
|
|||
|
|
| ^1A2 | 3 | 0.5990830 | 16.30188 | 131483.519 | 95.77 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^3A2 | 1 | 0.3172999 | 8.63417 | 69639.285 | 99.12 |
|
|||
|
|
| ^3A2 | 2 | 0.5761607 | 15.67813 | 126452.649 | 99.23 |
|
|||
|
|
| ^3A2 | 3 | 0.5980556 | 16.27392 | 131258.028 | 99.21 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total energies in Hartree:
|
|||
|
|
1 ^1A1 -7.8185473670
|
|||
|
|
2 ^1A1 -7.7339119110
|
|||
|
|
3 ^1A1 -7.7165362756
|
|||
|
|
1 ^3A1 -7.8366738364
|
|||
|
|
2 ^3A1 -7.7501398659
|
|||
|
|
3 ^3A1 -7.7212324319
|
|||
|
|
1 ^1B1 -7.7822637228
|
|||
|
|
2 ^1B1 -7.7036952294
|
|||
|
|
3 ^1B1 -7.6567723744
|
|||
|
|
1 ^3B1 -7.8034318156
|
|||
|
|
2 ^3B1 -7.7117682135
|
|||
|
|
3 ^3B1 -7.6669810151
|
|||
|
|
1 ^1B2 -7.7822637228
|
|||
|
|
2 ^1B2 -7.7036952294
|
|||
|
|
3 ^1B2 -7.6567723744
|
|||
|
|
1 ^3B2 -7.8034318156
|
|||
|
|
2 ^3B2 -7.7117682135
|
|||
|
|
3 ^3B2 -7.6669810151
|
|||
|
|
1 ^1A2 -7.6596082642
|
|||
|
|
2 ^1A2 -7.3994376756
|
|||
|
|
3 ^1A2 -7.3769914806
|
|||
|
|
1 ^3A2 -7.6587745478
|
|||
|
|
2 ^3A2 -7.3999138117
|
|||
|
|
3 ^3A2 -7.3780188961
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total SCF energy: -7.9459082797
|
|||
|
|
Total RSTAR energy: -7.9760744810
|
|||
|
|
Total CCSD energy: -7.9836411068
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|
|(spin, | +------------------------------------------------------------+
|
|||
|
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| ^1A1 | 1 | 0.1485733 | 4.04289 | 32608.069 | 91.50 |
|
|||
|
|
| ^1A1 | 2 | 0.2347890 | 6.38893 | 51530.228 | 91.53 |
|
|||
|
|
| ^1A1 | 3 | 0.2536311 | 6.90165 | 55665.597 | 92.45 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^3A1 | 1 | 0.1360094 | 3.70100 | 29850.608 | 98.79 |
|
|||
|
|
| ^3A1 | 2 | 0.2211555 | 6.01795 | 48538.022 | 98.35 |
|
|||
|
|
| ^3A1 | 3 | 0.2496671 | 6.79379 | 54795.594 | 97.93 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^1B1 | 1 | 0.1850765 | 5.03619 | 40619.604 | 91.07 |
|
|||
|
|
| ^1B1 | 2 | 0.2659437 | 7.23670 | 58367.886 | 91.73 |
|
|||
|
|
| ^1B1 | 3 | 0.3107059 | 8.45474 | 68192.054 | 91.47 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^3B1 | 1 | 0.1672157 | 4.55017 | 36699.608 | 98.46 |
|
|||
|
|
| ^3B1 | 2 | 0.2590071 | 7.04794 | 56845.484 | 97.98 |
|
|||
|
|
| ^3B1 | 3 | 0.3016822 | 8.20919 | 66211.599 | 98.01 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^1B2 | 1 | 0.1850765 | 5.03619 | 40619.604 | 91.07 |
|
|||
|
|
| ^1B2 | 2 | 0.2659437 | 7.23670 | 58367.886 | 91.73 |
|
|||
|
|
| ^1B2 | 3 | 0.3107059 | 8.45474 | 68192.054 | 91.47 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^3B2 | 1 | 0.1672157 | 4.55017 | 36699.608 | 98.46 |
|
|||
|
|
| ^3B2 | 2 | 0.2590071 | 7.04794 | 56845.484 | 97.98 |
|
|||
|
|
| ^3B2 | 3 | 0.3016822 | 8.20919 | 66211.599 | 98.01 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^1A2 | 1 | 0.3090196 | 8.40885 | 67821.959 | 91.51 |
|
|||
|
|
| ^1A2 | 2 | 0.5564317 | 15.14128 | 122122.648 | 68.73 |
|
|||
|
|
| ^1A2 | 3 | 0.5860478 | 15.94717 | 128622.632 | 84.34 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^3A2 | 1 | 0.3088771 | 8.40497 | 67790.688 | 97.89 |
|
|||
|
|
| ^3A2 | 2 | 0.5677842 | 15.45019 | 124614.218 | 97.99 |
|
|||
|
|
| ^3A2 | 3 | 0.5888494 | 16.02341 | 129237.495 | 97.88 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total energies in Hartree:
|
|||
|
|
1 ^1A1 -7.8350678120
|
|||
|
|
2 ^1A1 -7.7488521108
|
|||
|
|
3 ^1A1 -7.7300099843
|
|||
|
|
1 ^3A1 -7.8476317273
|
|||
|
|
2 ^3A1 -7.7624856021
|
|||
|
|
3 ^3A1 -7.7339740090
|
|||
|
|
1 ^1B1 -7.7985645717
|
|||
|
|
2 ^1B1 -7.7176974491
|
|||
|
|
3 ^1B1 -7.6729352458
|
|||
|
|
1 ^3B1 -7.8164253861
|
|||
|
|
2 ^3B1 -7.7246340200
|
|||
|
|
3 ^3B1 -7.6819588606
|
|||
|
|
1 ^1B2 -7.7985645717
|
|||
|
|
2 ^1B2 -7.7176974491
|
|||
|
|
3 ^1B2 -7.6729352458
|
|||
|
|
1 ^3B2 -7.8164253861
|
|||
|
|
2 ^3B2 -7.7246340200
|
|||
|
|
3 ^3B2 -7.6819588606
|
|||
|
|
1 ^1A2 -7.6746215195
|
|||
|
|
2 ^1A2 -7.4272093745
|
|||
|
|
3 ^1A2 -7.3975932685
|
|||
|
|
1 ^3A2 -7.6747640010
|
|||
|
|
2 ^3A2 -7.4158569484
|
|||
|
|
3 ^3A2 -7.3947917470
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total SCF energy: -7.9459082797
|
|||
|
|
Total RSTAR energy: -7.9836411068
|
|||
|
|
Total CC3 energy: -7.9836411135
|
|||
|
|
|
|||
|
|
|
|||
|
|
+=============================================================================+
|
|||
|
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|
|(spin, | +------------------------------------------------------------+
|
|||
|
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
|
+=============================================================================+
|
|||
|
|
| ^1A1 | 1 | 0.1485733 | 4.04289 | 32608.071 | 91.50 |
|
|||
|
|
| ^1A1 | 2 | 0.2347890 | 6.38893 | 51530.227 | 91.53 |
|
|||
|
|
| ^1A1 | 3 | 0.2536311 | 6.90165 | 55665.598 | 92.45 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^3A1 | 1 | 0.1360094 | 3.70100 | 29850.607 | 98.79 |
|
|||
|
|
| ^3A1 | 2 | 0.2211555 | 6.01795 | 48538.024 | 98.35 |
|
|||
|
|
| ^3A1 | 3 | 0.2496671 | 6.79379 | 54795.594 | 97.93 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^1B1 | 1 | 0.1850765 | 5.03619 | 40619.604 | 91.07 |
|
|||
|
|
| ^1B1 | 2 | 0.2659437 | 7.23670 | 58367.886 | 91.73 |
|
|||
|
|
| ^1B1 | 3 | 0.3107059 | 8.45474 | 68192.054 | 91.47 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^3B1 | 1 | 0.1672157 | 4.55017 | 36699.609 | 98.46 |
|
|||
|
|
| ^3B1 | 2 | 0.2590071 | 7.04794 | 56845.485 | 97.98 |
|
|||
|
|
| ^3B1 | 3 | 0.3016822 | 8.20919 | 66211.600 | 98.01 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^1B2 | 1 | 0.1850765 | 5.03619 | 40619.604 | 91.07 |
|
|||
|
|
| ^1B2 | 2 | 0.2659437 | 7.23670 | 58367.886 | 91.73 |
|
|||
|
|
| ^1B2 | 3 | 0.3107059 | 8.45474 | 68192.054 | 91.47 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^3B2 | 1 | 0.1672157 | 4.55017 | 36699.609 | 98.46 |
|
|||
|
|
| ^3B2 | 2 | 0.2590071 | 7.04794 | 56845.485 | 97.98 |
|
|||
|
|
| ^3B2 | 3 | 0.3016822 | 8.20919 | 66211.600 | 98.01 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^1A2 | 1 | 0.3090196 | 8.40885 | 67821.959 | 91.51 |
|
|||
|
|
| ^1A2 | 2 | 0.5564317 | 15.14128 | 122122.649 | 68.73 |
|
|||
|
|
| ^1A2 | 3 | 0.5860478 | 15.94717 | 128622.632 | 84.34 |
|
|||
|
|
+-----------------------------------------------------------------------------+
|
|||
|
|
| ^3A2 | 1 | 0.3088771 | 8.40497 | 67790.689 | 97.89 |
|
|||
|
|
| ^3A2 | 2 | 0.5677842 | 15.45019 | 124614.218 | 97.99 |
|
|||
|
|
| ^3A2 | 3 | 0.5888494 | 16.02341 | 129237.496 | 97.88 |
|
|||
|
|
+=============================================================================+
|
|||
|
|
|
|||
|
|
|
|||
|
|
Total energies in Hartree:
|
|||
|
|
1 ^1A1 -7.8350678098
|
|||
|
|
2 ^1A1 -7.7488521216
|
|||
|
|
3 ^1A1 -7.7300099862
|
|||
|
|
1 ^3A1 -7.8476317413
|
|||
|
|
2 ^3A1 -7.7624856007
|
|||
|
|
3 ^3A1 -7.7339740150
|
|||
|
|
1 ^1B1 -7.7985645777
|
|||
|
|
2 ^1B1 -7.7176974554
|
|||
|
|
3 ^1B1 -7.6729352529
|
|||
|
|
1 ^3B1 -7.8164253910
|
|||
|
|
2 ^3B1 -7.7246340255
|
|||
|
|
3 ^3B1 -7.6819588648
|
|||
|
|
1 ^1B2 -7.7985645777
|
|||
|
|
2 ^1B2 -7.7176974554
|
|||
|
|
3 ^1B2 -7.6729352529
|
|||
|
|
1 ^3B2 -7.8164253910
|
|||
|
|
2 ^3B2 -7.7246340255
|
|||
|
|
3 ^3B2 -7.6819588648
|
|||
|
|
1 ^1A2 -7.6746215260
|
|||
|
|
2 ^1A2 -7.4272093789
|
|||
|
|
3 ^1A2 -7.3975932743
|
|||
|
|
1 ^3A2 -7.6747640061
|
|||
|
|
2 ^3A2 -7.4158569529
|
|||
|
|
3 ^3A2 -7.3947917513
|
|||
|
|
|
|||
|
|
1 a.u. = 27.21138 eV.
|
|||
|
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|
|||
|
|
|
|||
|
|
*******************************************************************************
|
|||
|
|
*******************************************************************************
|
|||
|
|
* *
|
|||
|
|
* *
|
|||
|
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
|
* *
|
|||
|
|
* *
|
|||
|
|
*******************************************************************************
|
|||
|
|
*******************************************************************************
|
|||
|
|
|
|||
|
|
|
|||
|
|
CPU and wall time for CC : 868.449 229.195
|
|||
|
|
|
|||
|
|
|
|||
|
|
Date and time (Linux) : Sat Jan 18 07:30:45 2020
|
|||
|
|
Host name : nazare106
|
|||
|
|
|
|||
|
|
|
|||
|
|
.-------------------------------------.
|
|||
|
|
| End of Coupled Cluster Section (CC) |
|
|||
|
|
`-------------------------------------'
|
|||
|
|
|
|||
|
|
Total CPU time used in DALTON: 14 minutes 33 seconds
|
|||
|
|
Total wall time used in DALTON: 3 minutes 50 seconds
|
|||
|
|
|
|||
|
|
|
|||
|
|
Date and time (Linux) : Sat Jan 18 07:30:45 2020
|
|||
|
|
Host name : nazare106
|