9019 lines
366 KiB
Plaintext
9019 lines
366 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 16:03:04 2020
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Host name : nazare014.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/CO/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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2 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=6.0 Atoms=1
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C 0.0000000 0.0000000000 0.000
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Charge=8.0 Atoms=1
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O 0.00000000 0.0000000000 2.800
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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: 6.00000
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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 = 6 :
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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: 8.00000
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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 = 8 :
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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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|
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Symmetry class found: C(oo,v)
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|
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Symmetry Independent Centres
|
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----------------------------
|
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8 : 0.00000000 0.00000000 1.20021797 Isotope 1
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6 : 0.00000000 0.00000000 -1.59978203 Isotope 1
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|
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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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|
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@ Full point group is: C(oo,v)
|
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@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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* The point group was generated by:
|
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|
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Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
|||
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
|||
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|
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| E C2z Oxz Oyz
|
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|
-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
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A1 | A1 B1 B2 A2
|
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
|
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
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|
C 12.000000
|
|||
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O 15.994915
|
|||
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|
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Total mass: 27.994915 amu
|
|||
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Natural abundance: 98.663 %
|
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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|
--------------------
|
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|
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|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
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|
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Basis set used is "cc-pVQZ" from the basis set library.
|
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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
|||
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O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
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|
----------------------------------------------------------------------
|
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|
total: 2 14.0000 166 140
|
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----------------------------------------------------------------------
|
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Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.5997820318
|
|||
|
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2002179682
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 C z 3
|
|||
|
2 O z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 C x 1
|
|||
|
4 O x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 C y 2
|
|||
|
6 O y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
C O
|
|||
|
------ ------
|
|||
|
C : 0.000000
|
|||
|
O : 1.481696 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
|||
|
between atoms 2 and 1, "O " and "C ".
|
|||
|
|
|||
|
Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: O C 1.481696
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 15.052282 0.000000 1.000000 0.000000
|
|||
|
IC 15.052282 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 33574.91 MHz ( 1.119938 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 17.142857142857 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 60 32 32 16
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 C s 1
|
|||
|
2 C s 2
|
|||
|
3 C s 3
|
|||
|
4 C s 4
|
|||
|
5 C s 5
|
|||
|
6 C pz 8
|
|||
|
7 C pz 11
|
|||
|
8 C pz 14
|
|||
|
9 C pz 17
|
|||
|
10 C dxx 18
|
|||
|
11 C dyy 21
|
|||
|
12 C dzz 23
|
|||
|
13 C dxx 24
|
|||
|
14 C dyy 27
|
|||
|
15 C dzz 29
|
|||
|
16 C dxx 30
|
|||
|
17 C dyy 33
|
|||
|
18 C dzz 35
|
|||
|
19 C fxxz 38
|
|||
|
20 C fyyz 43
|
|||
|
21 C fzzz 45
|
|||
|
22 C fxxz 48
|
|||
|
23 C fyyz 53
|
|||
|
24 C fzzz 55
|
|||
|
25 C g500 56
|
|||
|
26 C g500 59
|
|||
|
27 C g500 61
|
|||
|
28 C g500 66
|
|||
|
29 C g500 68
|
|||
|
30 C g500 70
|
|||
|
31 O s 71
|
|||
|
32 O s 72
|
|||
|
33 O s 73
|
|||
|
34 O s 74
|
|||
|
35 O s 75
|
|||
|
36 O pz 78
|
|||
|
37 O pz 81
|
|||
|
38 O pz 84
|
|||
|
39 O pz 87
|
|||
|
40 O dxx 88
|
|||
|
41 O dyy 91
|
|||
|
42 O dzz 93
|
|||
|
43 O dxx 94
|
|||
|
44 O dyy 97
|
|||
|
45 O dzz 99
|
|||
|
46 O dxx 100
|
|||
|
47 O dyy 103
|
|||
|
48 O dzz 105
|
|||
|
49 O fxxz 108
|
|||
|
50 O fyyz 113
|
|||
|
51 O fzzz 115
|
|||
|
52 O fxxz 118
|
|||
|
53 O fyyz 123
|
|||
|
54 O fzzz 125
|
|||
|
55 O g500 126
|
|||
|
56 O g500 129
|
|||
|
57 O g500 131
|
|||
|
58 O g500 136
|
|||
|
59 O g500 138
|
|||
|
60 O g500 140
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
61 C px 6
|
|||
|
62 C px 9
|
|||
|
63 C px 12
|
|||
|
64 C px 15
|
|||
|
65 C dxz 20
|
|||
|
66 C dxz 26
|
|||
|
67 C dxz 32
|
|||
|
68 C fxxx 36
|
|||
|
69 C fxyy 39
|
|||
|
70 C fxzz 41
|
|||
|
71 C fxxx 46
|
|||
|
72 C fxyy 49
|
|||
|
73 C fxzz 51
|
|||
|
74 C g500 58
|
|||
|
75 C g500 63
|
|||
|
76 C g500 65
|
|||
|
77 O px 76
|
|||
|
78 O px 79
|
|||
|
79 O px 82
|
|||
|
80 O px 85
|
|||
|
81 O dxz 90
|
|||
|
82 O dxz 96
|
|||
|
83 O dxz 102
|
|||
|
84 O fxxx 106
|
|||
|
85 O fxyy 109
|
|||
|
86 O fxzz 111
|
|||
|
87 O fxxx 116
|
|||
|
88 O fxyy 119
|
|||
|
89 O fxzz 121
|
|||
|
90 O g500 128
|
|||
|
91 O g500 133
|
|||
|
92 O g500 135
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
93 C py 7
|
|||
|
94 C py 10
|
|||
|
95 C py 13
|
|||
|
96 C py 16
|
|||
|
97 C dyz 22
|
|||
|
98 C dyz 28
|
|||
|
99 C dyz 34
|
|||
|
100 C fxxy 37
|
|||
|
101 C fyyy 42
|
|||
|
102 C fyzz 44
|
|||
|
103 C fxxy 47
|
|||
|
104 C fyyy 52
|
|||
|
105 C fyzz 54
|
|||
|
106 C g500 60
|
|||
|
107 C g500 67
|
|||
|
108 C g500 69
|
|||
|
109 O py 77
|
|||
|
110 O py 80
|
|||
|
111 O py 83
|
|||
|
112 O py 86
|
|||
|
113 O dyz 92
|
|||
|
114 O dyz 98
|
|||
|
115 O dyz 104
|
|||
|
116 O fxxy 107
|
|||
|
117 O fyyy 112
|
|||
|
118 O fyzz 114
|
|||
|
119 O fxxy 117
|
|||
|
120 O fyyy 122
|
|||
|
121 O fyzz 124
|
|||
|
122 O g500 130
|
|||
|
123 O g500 137
|
|||
|
124 O g500 139
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
125 C dxy 19
|
|||
|
126 C dxy 25
|
|||
|
127 C dxy 31
|
|||
|
128 C fxyz 40
|
|||
|
129 C fxyz 50
|
|||
|
130 C g500 57
|
|||
|
131 C g500 62
|
|||
|
132 C g500 64
|
|||
|
133 O dxy 89
|
|||
|
134 O dxy 95
|
|||
|
135 O dxy 101
|
|||
|
136 O fxyz 110
|
|||
|
137 O fxyz 120
|
|||
|
138 O g500 127
|
|||
|
139 O g500 132
|
|||
|
140 O g500 134
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 0.00305155 0.00775628 0.02587215
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.12 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
|||
|
HERMIT - Megabytes written: 133.668
|
|||
|
|
|||
|
Time used in TWOINT is 4.27 seconds
|
|||
|
Total CPU time used in HERMIT: 4.58 seconds
|
|||
|
Total wall time used in HERMIT: 1.16 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 6 2 2 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-20.682295 -11.340570 -1.431530 -0.805597 -0.509604
|
|||
|
-0.235305
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.663801 -0.359299
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.663801 -0.359299
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 16:03:05 2020
|
|||
|
Host name : nazare014.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 14
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 140 | 60 32 32 16
|
|||
|
@ Number of basis functions 140 | 60 32 32 16
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 7 | 5 1 1 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
|
|||
|
-Implicit frozen core calculation
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 14 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 1.17 seconds
|
|||
|
WALL time used in FORMSUP is 0.59 seconds
|
|||
|
@ 1 -112.397564521 2.06D+00 -1.12D+02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.000048
|
|||
|
@ MULPOP C 0.80; O -0.80;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -112.510365821 1.41D+00 -1.13D-01 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.018864
|
|||
|
@ MULPOP C 0.02; O -0.02;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -112.601730444 2.57D-01 -9.14D-02 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.006370
|
|||
|
@ MULPOP C 0.43; O -0.43;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -112.605433952 8.45D-02 -3.70D-03 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008475
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -112.606430479 3.60D-02 -9.97D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008519
|
|||
|
@ MULPOP C 0.41; O -0.41;
|
|||
|
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -112.606823574 2.02D-02 -3.93D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008445
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -112.606926541 2.30D-03 -1.03D-04 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008454
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -112.606927892 3.73D-04 -1.35D-06 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008450
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -112.606927919 3.71D-05 -2.78D-08 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008448
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -112.606927920 4.66D-06 -1.50D-10 5 1 1 0
|
|||
|
Virial theorem: -V/T = 2.008448
|
|||
|
@ MULPOP C 0.42; O -0.42;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -112.606927920 6.86D-07 -1.31D-12 5 1 1 0
|
|||
|
|
|||
|
@ *** DIIS converged in 11 iterations !
|
|||
|
@ Converged SCF energy, gradient: -112.606927919589 6.86D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
|||
|
|
|||
|
Number of electrons : 14
|
|||
|
Orbital occupations : 5 1 1 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -20.65424169 -11.49281704 -1.32148737 -0.79581421 -0.55119433
|
|||
|
0.18730054 0.19355279 0.39683720 0.45936649 0.54966857
|
|||
|
0.70871900 0.78948072 0.87933354 1.21329617 1.27393222
|
|||
|
1.54747963 1.69155678 1.85949118 1.98953459 2.00235866
|
|||
|
2.09219609 2.46133984 2.52079715 3.45300286 3.57229842
|
|||
|
|
|||
|
2 B1 -0.52156168 0.02373687 0.27743669 0.57042386 0.69571597
|
|||
|
0.96540075 1.52015584 1.79196833 1.83703255 1.98315832
|
|||
|
2.25164258 2.55510088 3.43410919 3.87084164 3.92847668
|
|||
|
4.14670409 4.69527776 5.04985968 6.12219771 6.14244924
|
|||
|
6.28269798
|
|||
|
|
|||
|
3 B2 -0.52156168 0.02373687 0.27743669 0.57042386 0.69571597
|
|||
|
0.96540075 1.52015584 1.79196833 1.83703255 1.98315832
|
|||
|
2.25164258 2.55510088 3.43410919 3.87084164 3.92847668
|
|||
|
4.14670409 4.69527776 5.04985968 6.12219771 6.14244924
|
|||
|
6.28269798
|
|||
|
|
|||
|
4 A2 0.54966857 1.27393222 1.69155678 2.00235866 3.57229842
|
|||
|
3.78254537 4.19283307 4.99904215 5.40801422 6.23003709
|
|||
|
7.34462271 9.33059306 9.58687351 11.65820000 12.13650534
|
|||
|
21.43967642
|
|||
|
|
|||
|
E(LUMO) : 0.02373687 au (symmetry 2)
|
|||
|
- E(HOMO) : -0.52156168 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.54529855 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 2.534 0.930
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -112.606927919589
|
|||
|
@ Nuclear repulsion: 17.142857142857
|
|||
|
@ Electronic energy: -129.749785062446
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000686035
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 16:03:06 2020
|
|||
|
Host name : nazare014.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :s -0.0000 1.0022 -0.0051 -0.0035 0.0012 -0.0121 0.0018
|
|||
|
2 C :s -0.0000 0.0065 0.3043 0.8518 0.3704 0.3444 0.1262
|
|||
|
3 C :s 0.0008 0.0058 0.0064 0.0215 -0.0340 1.3361 -0.4105
|
|||
|
4 C :s -0.0028 -0.0146 -0.0438 -0.0031 0.0861 0.1169 0.4121
|
|||
|
5 C :s -0.0000 -0.0057 -0.0513 -0.1177 0.1724 -5.6451 3.1041
|
|||
|
6 C :pz 0.0002 0.0178 0.1838 -0.0187 -0.7009 -0.0949 0.2513
|
|||
|
7 C :pz -0.0000 -0.0098 0.0035 0.0041 0.0032 0.2608 0.1459
|
|||
|
8 C :pz -0.0017 -0.0103 -0.0645 -0.0228 0.0812 -1.2780 -0.3543
|
|||
|
9 C :pz -0.0001 -0.0043 -0.0358 -0.0201 0.1055 0.5147 2.1489
|
|||
|
10 C :dxx -0.0001 -0.0008 -0.0010 0.0013 0.0040 -0.0252 0.0010
|
|||
|
11 C :dyy -0.0001 -0.0008 -0.0010 0.0013 0.0040 -0.0252 0.0010
|
|||
|
12 C :dzz 0.0003 -0.0016 0.0033 0.0043 -0.0009 -0.0147 0.0162
|
|||
|
13 C :dxx 0.0008 0.0036 -0.0039 -0.0036 -0.0077 0.3042 -0.0328
|
|||
|
14 C :dyy 0.0008 0.0036 -0.0039 -0.0036 -0.0077 0.3042 -0.0328
|
|||
|
15 C :dzz -0.0015 0.0076 0.0082 -0.0068 -0.0266 0.2402 -0.1710
|
|||
|
16 C :dxx 0.0001 0.0013 -0.0035 0.0063 -0.0100 0.9107 -0.2931
|
|||
|
17 C :dyy 0.0001 0.0013 -0.0035 0.0063 -0.0100 0.9107 -0.2931
|
|||
|
18 C :dzz -0.0003 0.0015 0.0035 0.0059 -0.0112 0.9216 0.0786
|
|||
|
22 C :fxxz 0.0001 0.0005 0.0028 0.0009 -0.0037 0.1292 0.0700
|
|||
|
23 C :fyyz 0.0001 0.0005 0.0028 0.0009 -0.0037 0.1292 0.0700
|
|||
|
24 C :fzzz -0.0001 0.0008 0.0051 0.0010 -0.0022 0.1246 0.1170
|
|||
|
26 C :g500 -0.0001 -0.0005 0.0002 0.0010 0.0012 -0.0152 -0.0043
|
|||
|
30 C :g500 0.0001 -0.0006 0.0004 0.0011 0.0007 -0.0034 0.0137
|
|||
|
31 O :s 1.0017 -0.0001 -0.0081 -0.0003 0.0019 0.0019 -0.0282
|
|||
|
32 O :s 0.0060 0.0003 0.8622 -0.3862 0.1085 0.0326 -0.3793
|
|||
|
33 O :s 0.0003 -0.0002 0.0055 -0.0061 0.0017 -0.0379 0.3431
|
|||
|
34 O :s -0.0027 -0.0006 -0.0108 -0.0046 0.0020 -0.0447 0.4304
|
|||
|
35 O :s -0.0020 -0.0000 -0.0332 -0.0595 0.0376 0.3792 -4.4476
|
|||
|
36 O :pz -0.0096 -0.0003 -0.0943 -0.4189 0.6078 0.1140 0.2367
|
|||
|
37 O :pz 0.0068 -0.0009 0.0048 0.0067 -0.0016 -0.0398 0.0658
|
|||
|
38 O :pz -0.0005 0.0038 -0.0252 -0.0013 -0.0136 0.1337 -0.2321
|
|||
|
39 O :pz 0.0020 0.0002 0.0130 0.0208 0.0222 -0.0153 1.2288
|
|||
|
40 O :dxx -0.0007 -0.0000 0.0020 -0.0016 0.0009 -0.0010 0.0106
|
|||
|
41 O :dyy -0.0007 -0.0000 0.0020 -0.0016 0.0009 -0.0010 0.0106
|
|||
|
43 O :dxx 0.0019 -0.0000 -0.0036 -0.0003 0.0010 -0.0036 0.0203
|
|||
|
44 O :dyy 0.0019 -0.0000 -0.0036 -0.0003 0.0010 -0.0036 0.0203
|
|||
|
45 O :dzz 0.0013 -0.0000 -0.0005 0.0041 -0.0040 -0.0046 0.0421
|
|||
|
46 O :dxx 0.0002 -0.0002 0.0024 -0.0036 0.0031 -0.0436 0.3662
|
|||
|
47 O :dyy 0.0002 -0.0002 0.0024 -0.0036 0.0031 -0.0436 0.3662
|
|||
|
48 O :dzz 0.0010 -0.0005 0.0121 0.0112 -0.0179 -0.0143 0.1996
|
|||
|
52 O :fxxz 0.0004 -0.0003 0.0033 0.0016 0.0004 -0.0157 0.0365
|
|||
|
53 O :fyyz 0.0004 -0.0003 0.0033 0.0016 0.0004 -0.0157 0.0365
|
|||
|
54 O :fzzz 0.0003 -0.0004 0.0008 -0.0010 0.0043 -0.0204 0.0554
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 C :s 0.0001 -0.0129 -0.0000 -0.0050 0.0616 -0.0279 0.0559
|
|||
|
2 C :s -0.3378 -0.1089 -0.0000 -0.0556 0.8859 -0.1817 0.3148
|
|||
|
3 C :s -0.1055 -0.4474 -0.0000 -0.0226 -3.4069 0.8171 -0.6173
|
|||
|
4 C :s -0.7394 2.3669 0.0000 1.0919 3.0200 -0.7299 -1.5831
|
|||
|
5 C :s 1.7906 0.3804 0.0000 3.4296 7.7352 0.4584 -0.7596
|
|||
|
6 C :pz -0.7954 -0.1921 0.0000 0.0017 -0.0480 0.9646 0.6821
|
|||
|
7 C :pz 0.7962 -0.6590 -0.0000 -0.8511 0.0506 1.0676 4.8744
|
|||
|
8 C :pz -3.6996 3.8776 0.0000 4.3049 0.0070 -4.1194 -21.6141
|
|||
|
9 C :pz 1.8689 0.4638 0.0000 1.8545 0.6299 1.9708 -0.6101
|
|||
|
10 C :dxx -0.0214 0.0027 0.2012 0.0169 0.0187 -0.0970 0.0766
|
|||
|
11 C :dyy -0.0214 0.0027 -0.2012 0.0169 0.0187 -0.0970 0.0766
|
|||
|
12 C :dzz 0.0273 0.0326 0.0000 -0.0294 0.1096 0.1737 -0.2653
|
|||
|
13 C :dxx 0.0756 -0.0740 -1.0393 -0.0956 -0.5300 0.6324 -0.5883
|
|||
|
14 C :dyy 0.0756 -0.0740 1.0393 -0.0956 -0.5300 0.6324 -0.5883
|
|||
|
15 C :dzz -0.1500 -0.1476 -0.0000 0.1754 -1.0079 -0.8119 1.3337
|
|||
|
16 C :dxx -0.2851 -0.1011 0.6497 0.0714 -2.1403 0.0094 -0.2444
|
|||
|
17 C :dyy -0.2851 -0.1011 -0.6497 0.0714 -2.1403 0.0094 -0.2444
|
|||
|
18 C :dzz -0.0276 1.0267 0.0000 0.5311 -1.5739 1.6806 -2.9361
|
|||
|
19 C :fxxz 0.0193 -0.0120 -0.0000 -0.0192 -0.0019 0.0296 0.0972
|
|||
|
20 C :fyyz 0.0193 -0.0120 0.0000 -0.0192 -0.0019 0.0296 0.0972
|
|||
|
21 C :fzzz 0.0188 -0.0112 0.0000 -0.0060 -0.0045 0.0167 0.0991
|
|||
|
22 C :fxxz 0.3635 -0.3305 0.0035 -0.3537 -0.0069 0.4809 2.1161
|
|||
|
23 C :fyyz 0.3635 -0.3305 -0.0035 -0.3537 -0.0069 0.4809 2.1161
|
|||
|
24 C :fzzz 0.3767 -0.1687 -0.0000 -0.2897 0.0233 0.5587 2.0435
|
|||
|
25 C :g500 -0.0089 -0.0010 0.0968 0.0090 -0.0028 -0.0445 0.0417
|
|||
|
26 C :g500 -0.0178 -0.0019 0.0000 0.0180 -0.0057 -0.0890 0.0834
|
|||
|
27 C :g500 0.0026 0.0089 0.0967 -0.0111 0.0354 0.0372 -0.0823
|
|||
|
28 C :g500 -0.0089 -0.0010 -0.0968 0.0090 -0.0028 -0.0445 0.0417
|
|||
|
29 C :g500 0.0026 0.0089 -0.0967 -0.0111 0.0354 0.0372 -0.0823
|
|||
|
30 C :g500 0.0124 0.0259 0.0000 -0.0059 0.0435 0.0902 -0.1398
|
|||
|
31 O :s -0.0272 0.0414 -0.0000 -0.1276 -0.0167 -0.0252 -0.0073
|
|||
|
32 O :s 0.1382 0.0558 0.0000 -0.1654 -0.0140 -0.1243 -0.0829
|
|||
|
33 O :s 0.3051 -0.2612 0.0000 1.5834 0.2670 0.3892 -0.2684
|
|||
|
34 O :s 0.3536 -0.1482 -0.0000 2.0092 0.2803 0.4612 -0.8871
|
|||
|
35 O :s -2.2665 -1.7588 -0.0000 -13.9688 -2.2549 -5.5459 10.4558
|
|||
|
36 O :pz -0.4704 -0.4205 0.0000 -0.1537 0.1842 0.4466 -0.3783
|
|||
|
37 O :pz -0.1222 0.2187 -0.0000 0.3977 -0.2042 -0.6161 0.7940
|
|||
|
38 O :pz 0.5254 -0.9528 -0.0000 -1.5283 0.9027 2.4965 -2.9658
|
|||
|
39 O :pz -0.5099 2.7135 0.0000 3.5844 -0.3879 0.3667 -3.2398
|
|||
|
40 O :dxx 0.0123 -0.0116 0.0039 0.0517 0.0064 0.0100 -0.0050
|
|||
|
41 O :dyy 0.0123 -0.0116 -0.0039 0.0517 0.0064 0.0100 -0.0050
|
|||
|
42 O :dzz 0.0091 -0.0206 -0.0000 0.0501 0.0068 0.0069 0.0161
|
|||
|
43 O :dxx 0.0265 -0.0332 -0.0078 0.1003 0.0182 0.0217 0.0001
|
|||
|
44 O :dyy 0.0265 -0.0332 0.0078 0.1003 0.0182 0.0217 0.0001
|
|||
|
45 O :dzz 0.0088 0.0340 -0.0000 0.1470 0.0337 0.0645 -0.1300
|
|||
|
46 O :dxx 0.2882 -0.1319 0.0224 1.5567 0.2416 0.3739 -0.3952
|
|||
|
47 O :dyy 0.2882 -0.1319 -0.0224 1.5567 0.2416 0.3739 -0.3952
|
|||
|
48 O :dzz 0.2640 -0.5836 0.0000 1.2919 0.2202 0.2969 -0.1529
|
|||
|
49 O :fxxz -0.0033 0.0132 -0.0009 0.0091 -0.0038 -0.0096 0.0114
|
|||
|
50 O :fyyz -0.0033 0.0132 0.0009 0.0091 -0.0038 -0.0096 0.0114
|
|||
|
52 O :fxxz -0.0591 0.1358 0.0006 0.1659 -0.0824 -0.2404 0.2871
|
|||
|
53 O :fyyz -0.0591 0.1358 -0.0006 0.1659 -0.0824 -0.2404 0.2871
|
|||
|
54 O :fzzz -0.0621 0.1894 0.0000 0.2014 -0.0812 -0.2363 0.2337
|
|||
|
55 O :g500 0.0039 -0.0032 0.0010 0.0176 0.0031 0.0046 -0.0029
|
|||
|
56 O :g500 0.0078 -0.0065 0.0000 0.0352 0.0062 0.0093 -0.0058
|
|||
|
57 O :g500 0.0059 -0.0064 0.0015 0.0373 0.0028 0.0053 -0.0055
|
|||
|
58 O :g500 0.0039 -0.0032 -0.0010 0.0176 0.0031 0.0046 -0.0029
|
|||
|
59 O :g500 0.0059 -0.0064 -0.0015 0.0373 0.0028 0.0053 -0.0055
|
|||
|
60 O :g500 0.0036 -0.0084 0.0000 0.0162 0.0007 -0.0005 0.0129
|
|||
|
|
|||
|
Orbital 15
|
|||
|
10 C :dxx 0.0393
|
|||
|
11 C :dyy -0.0393
|
|||
|
13 C :dxx -0.2146
|
|||
|
14 C :dyy 0.2146
|
|||
|
16 C :dxx 0.1915
|
|||
|
17 C :dyy -0.1915
|
|||
|
19 C :fxxz 0.0112
|
|||
|
20 C :fyyz -0.0112
|
|||
|
22 C :fxxz -0.0988
|
|||
|
23 C :fyyz 0.0988
|
|||
|
25 C :g500 0.0184
|
|||
|
27 C :g500 0.0199
|
|||
|
28 C :g500 -0.0184
|
|||
|
29 C :g500 -0.0199
|
|||
|
40 O :dxx -0.0396
|
|||
|
41 O :dyy 0.0396
|
|||
|
43 O :dxx 0.1227
|
|||
|
44 O :dyy -0.1227
|
|||
|
46 O :dxx -0.5087
|
|||
|
47 O :dyy 0.5087
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :px -0.3515 -0.7682 -0.5356 -0.1747 0.0218 -1.2152 -0.1512
|
|||
|
2 C :px -0.0019 -0.0815 1.0375 -0.1179 0.1060 -2.9135 0.4057
|
|||
|
3 C :px 0.0383 0.4140 -4.7715 0.5673 -0.4790 12.3491 -1.7733
|
|||
|
4 C :px 0.0042 -0.4250 2.0007 0.6197 0.7328 -1.2871 -0.1543
|
|||
|
5 C :dxz -0.0044 0.0046 -0.0073 -0.0720 0.4095 0.0377 -0.4634
|
|||
|
6 C :dxz -0.0210 -0.0068 0.0215 0.3573 -2.1092 -0.2242 2.8555
|
|||
|
7 C :dxz -0.0315 0.0220 -0.0137 -0.0743 1.7245 0.1142 -1.3742
|
|||
|
8 C :fxxx -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
|
|||
|
9 C :fxyy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
|
|||
|
10 C :fxzz -0.0017 -0.0018 0.0267 -0.0058 -0.0015 -0.0635 0.0064
|
|||
|
11 C :fxxx -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
|
|||
|
12 C :fxyy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
|
|||
|
13 C :fxzz -0.0098 -0.0410 0.4911 -0.0362 0.0932 -1.3461 0.1961
|
|||
|
14 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
|
|||
|
15 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
|
|||
|
16 C :g500 -0.0007 0.0013 -0.0027 -0.0305 0.1985 0.0186 -0.2539
|
|||
|
17 O :px -0.8261 0.4413 0.0118 0.6724 -0.0450 -0.1340 -0.1513
|
|||
|
18 O :px 0.0031 0.0733 -0.0329 -1.2806 -0.1881 0.1698 -0.1607
|
|||
|
19 O :px 0.0165 -0.2876 0.1105 4.9138 0.7180 -0.6431 0.5046
|
|||
|
20 O :px -0.0392 0.2388 -0.1165 -2.1657 -1.2886 0.1750 0.9598
|
|||
|
21 O :dxz 0.0029 0.0011 0.0022 -0.0012 -0.0032 -0.0006 -0.0548
|
|||
|
22 O :dxz 0.0048 0.0043 0.0026 -0.0059 -0.0316 -0.0067 0.1249
|
|||
|
23 O :dxz 0.0222 0.0068 0.0100 0.0409 0.0908 0.0190 -1.1676
|
|||
|
24 O :fxxx -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
|
|||
|
25 O :fxyy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
|
|||
|
26 O :fxzz -0.0008 0.0011 -0.0002 -0.0190 0.0001 0.0010 -0.0030
|
|||
|
27 O :fxxx -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
|
|||
|
28 O :fxyy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
|
|||
|
29 O :fxzz -0.0059 0.0324 -0.0158 -0.5522 -0.0902 0.0710 -0.0491
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :px 0.0613 0.0000 -0.0496 1.0273
|
|||
|
2 C :px -0.1865 -0.0000 -0.0805 -2.5246
|
|||
|
3 C :px 0.9464 -0.0000 0.1524 11.6900
|
|||
|
4 C :px 0.0428 -0.0000 -0.5129 -1.3350
|
|||
|
5 C :dxz -0.8153 0.0000 -0.5912 0.0008
|
|||
|
6 C :dxz 4.9278 -0.0000 3.6979 0.0567
|
|||
|
7 C :dxz -0.7249 -0.0000 -1.0019 -0.0364
|
|||
|
8 C :fxxx -0.0086 -0.0229 -0.0044 -0.0953
|
|||
|
9 C :fxyy -0.0086 0.0688 -0.0044 -0.0953
|
|||
|
10 C :fxzz -0.0003 0.0000 0.0412 -0.1010
|
|||
|
11 C :fxxx -0.1001 0.2147 0.0941 -1.6975
|
|||
|
12 C :fxyy -0.1001 -0.6442 0.0941 -1.6975
|
|||
|
13 C :fxzz -0.1576 -0.0000 -0.3589 -1.6538
|
|||
|
14 C :g500 -0.4210 0.0006 -0.2993 -0.0013
|
|||
|
15 C :g500 -0.4210 -0.0017 -0.2993 -0.0013
|
|||
|
16 C :g500 -0.4142 0.0000 -0.3167 -0.0070
|
|||
|
17 O :px -0.4474 -0.0000 0.4871 0.0941
|
|||
|
18 O :px -2.2780 -0.0000 2.9489 0.5355
|
|||
|
19 O :px 8.4397 0.0000 -10.8328 -1.9320
|
|||
|
20 O :px -0.8871 -0.0000 1.6311 0.2635
|
|||
|
21 O :dxz 0.0282 -0.0000 0.0138 -0.0030
|
|||
|
22 O :dxz -0.0739 -0.0000 -0.0573 0.0323
|
|||
|
23 O :dxz 0.6284 0.0000 -0.1251 -0.0968
|
|||
|
24 O :fxxx -0.0364 -0.0010 0.0487 0.0069
|
|||
|
25 O :fxyy -0.0364 0.0031 0.0487 0.0069
|
|||
|
26 O :fxzz -0.0376 0.0000 0.0357 0.0042
|
|||
|
27 O :fxxx -0.9706 0.0087 1.2324 0.2083
|
|||
|
28 O :fxyy -0.9706 -0.0260 1.2324 0.2083
|
|||
|
29 O :fxzz -0.9574 -0.0000 1.3392 0.2241
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :py -0.3515 -0.7682 -0.5356 -0.1747 0.0218 -1.2152 -0.1512
|
|||
|
2 C :py -0.0019 -0.0815 1.0375 -0.1179 0.1060 -2.9135 0.4057
|
|||
|
3 C :py 0.0383 0.4140 -4.7715 0.5673 -0.4790 12.3491 -1.7733
|
|||
|
4 C :py 0.0042 -0.4250 2.0007 0.6197 0.7328 -1.2871 -0.1543
|
|||
|
5 C :dyz -0.0044 0.0046 -0.0073 -0.0720 0.4095 0.0377 -0.4634
|
|||
|
6 C :dyz -0.0210 -0.0068 0.0215 0.3573 -2.1092 -0.2242 2.8555
|
|||
|
7 C :dyz -0.0315 0.0220 -0.0137 -0.0743 1.7245 0.1142 -1.3742
|
|||
|
8 C :fxxy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
|
|||
|
9 C :fyyy -0.0004 -0.0033 0.0264 -0.0034 0.0038 -0.0660 0.0087
|
|||
|
10 C :fyzz -0.0017 -0.0018 0.0267 -0.0058 -0.0015 -0.0635 0.0064
|
|||
|
11 C :fxxy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
|
|||
|
12 C :fyyy -0.0030 -0.0462 0.4898 -0.0668 0.0476 -1.3307 0.1517
|
|||
|
13 C :fyzz -0.0098 -0.0410 0.4911 -0.0362 0.0932 -1.3461 0.1961
|
|||
|
14 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
|
|||
|
15 C :g500 0.0003 0.0016 -0.0027 -0.0364 0.1926 0.0200 -0.2324
|
|||
|
16 C :g500 -0.0007 0.0013 -0.0027 -0.0305 0.1985 0.0186 -0.2539
|
|||
|
17 O :py -0.8261 0.4413 0.0118 0.6724 -0.0450 -0.1340 -0.1513
|
|||
|
18 O :py 0.0031 0.0733 -0.0329 -1.2806 -0.1881 0.1698 -0.1607
|
|||
|
19 O :py 0.0165 -0.2876 0.1105 4.9138 0.7180 -0.6431 0.5046
|
|||
|
20 O :py -0.0392 0.2388 -0.1165 -2.1657 -1.2886 0.1750 0.9598
|
|||
|
21 O :dyz 0.0029 0.0011 0.0022 -0.0012 -0.0032 -0.0006 -0.0548
|
|||
|
22 O :dyz 0.0048 0.0043 0.0026 -0.0059 -0.0316 -0.0067 0.1249
|
|||
|
23 O :dyz 0.0222 0.0068 0.0100 0.0409 0.0908 0.0190 -1.1676
|
|||
|
24 O :fxxy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
|
|||
|
25 O :fyyy -0.0004 0.0015 -0.0000 -0.0214 -0.0036 0.0020 -0.0013
|
|||
|
26 O :fyzz -0.0008 0.0011 -0.0002 -0.0190 0.0001 0.0010 -0.0030
|
|||
|
27 O :fxxy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
|
|||
|
28 O :fyyy -0.0017 0.0326 -0.0093 -0.5396 -0.0778 0.0631 -0.0618
|
|||
|
29 O :fyzz -0.0059 0.0324 -0.0158 -0.5522 -0.0902 0.0710 -0.0491
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 C :py 0.0613 -0.0000 -0.0496 1.0273
|
|||
|
2 C :py -0.1865 -0.0000 -0.0805 -2.5246
|
|||
|
3 C :py 0.9464 -0.0000 0.1524 11.6900
|
|||
|
4 C :py 0.0428 0.0000 -0.5129 -1.3350
|
|||
|
5 C :dyz -0.8153 0.0000 -0.5912 0.0008
|
|||
|
6 C :dyz 4.9278 0.0000 3.6979 0.0567
|
|||
|
7 C :dyz -0.7249 -0.0000 -1.0019 -0.0364
|
|||
|
8 C :fxxy -0.0086 0.0688 -0.0044 -0.0953
|
|||
|
9 C :fyyy -0.0086 -0.0229 -0.0044 -0.0953
|
|||
|
10 C :fyzz -0.0003 0.0000 0.0412 -0.1010
|
|||
|
11 C :fxxy -0.1001 -0.6442 0.0941 -1.6975
|
|||
|
12 C :fyyy -0.1001 0.2147 0.0941 -1.6975
|
|||
|
13 C :fyzz -0.1576 -0.0000 -0.3589 -1.6538
|
|||
|
14 C :g500 -0.4210 -0.0017 -0.2993 -0.0013
|
|||
|
15 C :g500 -0.4210 0.0006 -0.2993 -0.0013
|
|||
|
16 C :g500 -0.4142 0.0000 -0.3167 -0.0070
|
|||
|
17 O :py -0.4474 0.0000 0.4871 0.0941
|
|||
|
18 O :py -2.2780 -0.0000 2.9489 0.5355
|
|||
|
19 O :py 8.4397 0.0000 -10.8328 -1.9320
|
|||
|
20 O :py -0.8871 -0.0000 1.6311 0.2635
|
|||
|
21 O :dyz 0.0282 -0.0000 0.0138 -0.0030
|
|||
|
22 O :dyz -0.0739 -0.0000 -0.0573 0.0323
|
|||
|
23 O :dyz 0.6284 0.0000 -0.1251 -0.0968
|
|||
|
24 O :fxxy -0.0364 0.0031 0.0487 0.0069
|
|||
|
25 O :fyyy -0.0364 -0.0010 0.0487 0.0069
|
|||
|
26 O :fyzz -0.0376 0.0000 0.0357 0.0042
|
|||
|
27 O :fxxy -0.9706 -0.0260 1.2324 0.2083
|
|||
|
28 O :fyyy -0.9706 0.0087 1.2324 0.2083
|
|||
|
29 O :fyzz -0.9574 -0.0000 1.3392 0.2241
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 C :dxy -0.4024 -0.0787 1.1524 0.1237 -0.9258 -2.5161 -0.2631
|
|||
|
2 C :dxy 2.0787 0.4292 -6.9572 -0.7345 4.0520 11.4934 1.1946
|
|||
|
3 C :dxy -1.2993 -0.3830 1.2202 0.2693 -0.4161 -0.9952 -0.2686
|
|||
|
4 C :fxyz 0.0001 -0.0224 0.0033 -0.1055 0.0352 -0.0239 -0.0133
|
|||
|
5 C :fxyz -0.0070 0.1975 -0.0614 1.0722 -0.3330 0.1748 -0.1713
|
|||
|
6 C :g500 -0.1936 -0.0368 0.5937 0.0631 -0.4601 -1.1943 -0.1251
|
|||
|
7 C :g500 -0.1936 -0.0368 0.5937 0.0631 -0.4601 -1.1943 -0.1251
|
|||
|
8 C :g500 -0.1933 -0.0397 0.5960 0.0600 -0.3257 -1.2774 -0.1103
|
|||
|
9 O :dxy -0.0078 0.0792 0.0077 -0.0174 -0.0173 -0.0045 -0.0180
|
|||
|
10 O :dxy 0.0155 -0.2454 -0.0399 0.0362 0.2746 0.0173 -0.9605
|
|||
|
11 O :dxy -0.0448 1.0175 0.0232 -0.5535 -0.0286 -0.0495 0.8242
|
|||
|
12 O :fxyz 0.0018 -0.0012 -0.0036 0.0031 0.0750 -0.0355 0.0192
|
|||
|
13 O :fxyz -0.0013 -0.0003 0.0322 -0.0571 -0.8952 0.4582 -0.2326
|
|||
|
14 O :g500 -0.0020 0.0152 0.0027 0.0020 -0.0023 -0.0019 -0.0369
|
|||
|
15 O :g500 -0.0020 0.0152 0.0027 0.0020 -0.0023 -0.0019 -0.0369
|
|||
|
16 O :g500 -0.0030 0.0145 0.0031 -0.0030 -0.0019 -0.0070 -0.0419
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 C :dxy -0.0000 -0.1590 -0.0156
|
|||
|
2 C :dxy 0.0000 0.7407 0.0175
|
|||
|
3 C :dxy -0.0000 0.0238 0.0621
|
|||
|
4 C :fxyz -0.0000 0.1788 -1.1836
|
|||
|
5 C :fxyz 0.0000 0.1329 0.6557
|
|||
|
6 C :g500 -0.2887 -0.1813 -0.0228
|
|||
|
7 C :g500 0.2887 -0.1813 -0.0228
|
|||
|
8 C :g500 -0.0000 0.5747 0.1370
|
|||
|
9 O :dxy -0.0000 -0.0208 0.0352
|
|||
|
10 O :dxy -0.0000 0.0582 -0.0985
|
|||
|
11 O :dxy 0.0000 -0.2164 -0.2012
|
|||
|
12 O :fxyz 0.0000 -0.0231 -0.0036
|
|||
|
13 O :fxyz 0.0000 0.4950 0.1634
|
|||
|
14 O :g500 -0.0015 -0.0143 0.0185
|
|||
|
15 O :g500 0.0015 -0.0143 0.0185
|
|||
|
16 O :g500 0.0000 0.0543 0.0129
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 2.63 seconds
|
|||
|
Total wall time used in SIRIUS : 0.95 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 16:03:06 2020
|
|||
|
Host name : nazare014.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
I am freezing!
|
|||
|
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6542
|
|||
|
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4928
|
|||
|
In total frozen-core per symmetry-class: 2 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 : 227
|
|||
|
Number of t2 amplitudes : 59043
|
|||
|
Total number of amplitudes in ccsd : 59270
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -113.0513804548057379
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -113.0464932046782565
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -113.0725023944375920
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -113.0964875444577444
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -113.0963926051179556
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -113.0955650120742746
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -113.0960375962875730
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -113.0959971487316551
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -113.0959693759064777
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -113.0959715492706437
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -113.0959687479655287
|
|||
|
Iter. 11: Coupled cluster CC2 energy : -113.0959694498544792
|
|||
|
Iter. 12: Coupled cluster CC2 energy : -113.0959687365796071
|
|||
|
Iter. 13: Coupled cluster CC2 energy : -113.0959684438060293
|
|||
|
Iter. 14: Coupled cluster CC2 energy : -113.0959683607824076
|
|||
|
Iter. 15: Coupled cluster CC2 energy : -113.0959682925672070
|
|||
|
Iter. 16: Coupled cluster CC2 energy : -113.0959682856273929
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -113.095968285627
|
|||
|
Final 2-norm of the CC vector function: 7.50178227D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6069279196
|
|||
|
|
|||
|
Total MP2 energy: -113.0513804548
|
|||
|
|
|||
|
Total CC2 energy: -113.0959682856
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 59270
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.166
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.197
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.111
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2201045203 5.9893486688
|
|||
|
2 0.2676231054 7.2823951436
|
|||
|
3 0.4615777027 12.5601682099
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.875863765307884
|
|||
|
@@ 1 2 -112.828345180261834
|
|||
|
@@ 1 3 -112.634390582966176
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9893 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6343 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3657 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5463
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | 0.662701 |
|
|||
|
| 3 3 | 1 1 | 197 | | -0.662701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.121640 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.062715 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.121640 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.062715 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192493
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054280
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.2824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.5937 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.4063 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6572
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 3 3 | 113 | | -0.207474 |
|
|||
|
| 2 2 | 1 1 | 166 | | 0.607224 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.607224 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.125190 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.208679 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.125190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9249
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187183
|
|||
|
|
|||
|
Printed all double excitations greater than 0.070445
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5602 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7821 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2179 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5853
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 111 | | 0.487744 |
|
|||
|
| 1 1 | 2 3 | 112 | | 0.773527 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 2 3 2 | 113 57 | 6385 | 0.056081 |
|
|||
|
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.058530 |
|
|||
|
| 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.091692 |
|
|||
|
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.058530 |
|
|||
|
| 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.091692 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.053824 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9306
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192647
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053732
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118313
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.166
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.197
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.111
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1625764009 4.4239289086
|
|||
|
2 0.1881546855 5.1199494385
|
|||
|
3 0.3900935692 10.6149859883
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.933391884717253
|
|||
|
@@ 1 2 -112.907813600108909
|
|||
|
@@ 1 3 -112.705874716465559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4239 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0509 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.2339 % / 0.7151 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0927
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | 0.678088 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.678088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.084234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9627
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198041
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027922
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1199 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6931 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4191 % / 1.8878 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5076
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | -0.679369 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.679369 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.097932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197680
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.6150 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2537 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5769 % / 1.1694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5010
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 112 | | 0.817674 |
|
|||
|
| 1 1 | 3 3 | 113 | | -0.500562 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 2 1 2 | 166 57 | (+) 13752 | 0.034592 |
|
|||
|
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.043516 |
|
|||
|
| 3 1 3 1 | 1 2 1 2 | 197 57 | (+) 19363 | 0.034592 |
|
|||
|
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.043516 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026429
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55432
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 95
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2221650021 6.0454172304
|
|||
|
2 0.4281489898 11.6505266617
|
|||
|
3 0.4484966835 12.2042155726
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.873803283516850
|
|||
|
@@ 2 2 -112.667819295784241
|
|||
|
@@ 2 3 -112.647471602089709
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2152 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7066
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 63 | | 0.938481 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.103607 |
|
|||
|
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.067729 |
|
|||
|
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.123080 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193096
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9819
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 95 | | 0.643418 |
|
|||
|
| 1 2 | 3 1 | 96 | | -0.279595 |
|
|||
|
| 2 1 | 1 2 | 32 | | -0.594721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.112105 |
|
|||
|
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.110756 |
|
|||
|
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.085950 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.143876 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9480
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189621
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5754 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1001
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 1 | 94 | | -0.367722 |
|
|||
|
| 1 2 | 2 1 | 95 | | 0.693090 |
|
|||
|
| 1 2 | 3 1 | 96 | | -0.203130 |
|
|||
|
| 2 1 | 1 2 | 32 | | 0.460674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.092136 |
|
|||
|
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.101057 |
|
|||
|
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.088407 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.107291 |
|
|||
|
| 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | 0.081577 |
|
|||
|
| 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | 0.067499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190342
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061399
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 110700
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 94
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 95
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1735040391 4.7212850697
|
|||
|
2 0.3498398110 9.5196255078
|
|||
|
3 0.4123609143 11.2209112734
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.922464246534233
|
|||
|
@@ 2 2 -112.746128474673128
|
|||
|
@@ 2 3 -112.683607371284637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7213 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5026 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4378 % / 1.0596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 63 | | 0.949111 |
|
|||
|
| 2 1 | 2 3 | 64 | | 0.213038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.036431 |
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.047392 |
|
|||
|
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.035951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198497
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8845 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8170 % / 2.2984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5766
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 32 | | -0.919775 |
|
|||
|
| 2 1 | 2 2 | 33 | | -0.227043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.037542 |
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.059178 |
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.076777 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.061470 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9550
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196860
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2209 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5369 % / 1.5078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9216
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 95 | | 0.856831 |
|
|||
|
| 1 2 | 3 1 | 96 | | -0.438254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.061038 |
|
|||
|
| 2 1 1 1 | 20 22 2 3 | 51 132 | (+) 21535 | -0.047432 |
|
|||
|
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.053566 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197945
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028598
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55432
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.110
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.111
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2221650021 6.0454172304
|
|||
|
2 0.4281489898 11.6505266617
|
|||
|
3 0.4484966835 12.2042155726
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.873803283516835
|
|||
|
@@ 3 2 -112.667819295784227
|
|||
|
@@ 3 3 -112.647471602089723
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.0454 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.2152 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.7848 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7066
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 63 | | 0.938481 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.123080 |
|
|||
|
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.067729 |
|
|||
|
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.103607 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9546
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193096
|
|||
|
|
|||
|
Printed all double excitations greater than 0.052095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6505 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9819
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 111 | | 0.643418 |
|
|||
|
| 1 3 | 3 1 | 112 | | -0.279595 |
|
|||
|
| 3 1 | 1 2 | 32 | | -0.594721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.143876 |
|
|||
|
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.085950 |
|
|||
|
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.110756 |
|
|||
|
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.112105 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9480
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189621
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2042 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5754 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4246 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1001
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 1 | 110 | | -0.367722 |
|
|||
|
| 1 3 | 2 1 | 111 | | 0.693090 |
|
|||
|
| 1 3 | 3 1 | 112 | | -0.203130 |
|
|||
|
| 3 1 | 1 2 | 32 | | 0.460674 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.107291 |
|
|||
|
| 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | 0.081577 |
|
|||
|
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.088407 |
|
|||
|
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.101057 |
|
|||
|
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.092136 |
|
|||
|
| 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | 0.067499 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9583
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190342
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061399
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 110700
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 63
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.110
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.111
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1735040391 4.7212850697
|
|||
|
2 0.3498398110 9.5196255078
|
|||
|
3 0.4123609143 11.2209112734
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.922464246534219
|
|||
|
@@ 3 2 -112.746128474673114
|
|||
|
@@ 3 3 -112.683607371284637
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7213 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5026 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4378 % / 1.0596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1106
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 63 | | 0.949111 |
|
|||
|
| 3 1 | 2 3 | 64 | | 0.213038 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.035951 |
|
|||
|
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.047392 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.036431 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198497
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024474
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.5196 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8845 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.8170 % / 2.2984 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5766
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 32 | | -0.919775 |
|
|||
|
| 3 1 | 2 2 | 33 | | -0.227043 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.037542 |
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.061470 |
|
|||
|
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.076777 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.059178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9550
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196860
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2209 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9554 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.5369 % / 1.5078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9216
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 111 | | 0.856831 |
|
|||
|
| 1 3 | 3 1 | 112 | | -0.438254 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.053566 |
|
|||
|
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.061038 |
|
|||
|
| 3 1 2 2 | 23 26 1 1 | 71 119 | (+) 50279 | 0.047432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197945
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028598
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51976
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 80
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2094429513 5.6992326179
|
|||
|
2 0.2201062034 5.9893944669
|
|||
|
3 0.5288193815 14.3899073678
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.886525334328496
|
|||
|
@@ 4 2 -112.875862082257953
|
|||
|
@@ 4 3 -112.567148904122149
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3368 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.6632 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2470
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.657904 |
|
|||
|
| 3 2 | 1 1 | 49 | | -0.657897 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.108289 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.108287 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.108289 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.108288 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9553
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191141
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058867
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.9894 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.8051 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.1949 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.9680
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.652474 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.652531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.123884 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.115633 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.115642 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.123875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9534
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189531
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063859
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3899 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.8994 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.1006 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8299
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 1 | 81 | | 0.641612 |
|
|||
|
| 3 2 | 2 1 | 50 | | 0.641626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.134778 |
|
|||
|
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.126282 |
|
|||
|
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.126280 |
|
|||
|
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.134776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9442
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066635
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 103842
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 49
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 80
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 81
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1881498427 5.1198176590
|
|||
|
2 0.2079202575 5.6577980125
|
|||
|
3 0.5298679596 14.4184406282
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.907818442920160
|
|||
|
@@ 4 2 -112.888048028103739
|
|||
|
@@ 4 3 -112.566100326063207
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1198 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6930 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4192 % / 1.8879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5073
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.679404 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.679338 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.051101 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.046829 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.046823 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.051104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197679
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6578 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1729 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4601 % / 2.3670 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8627
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | -0.678740 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.678746 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.059991 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.051422 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.051422 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.059991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9664
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197153
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4184 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1908 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.0353 % / 2.7739 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0252
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 1 | 81 | | 0.669584 |
|
|||
|
| 3 2 | 2 1 | 50 | | 0.670121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 21 48 1 2 | 69 103 | (-) 38185 | 0.068407 |
|
|||
|
| 2 1 3 1 | 15 46 1 2 | 94 101 | (+) 37990 | 0.050382 |
|
|||
|
| 2 1 3 1 | 21 48 1 2 | 100 103 | (-) 38216 | 0.063984 |
|
|||
|
| 3 2 2 2 | 18 2 1 1 | 66 167 | (+) 45222 | -0.050341 |
|
|||
|
| 3 2 2 2 | 18 2 1 1 | 66 167 | (-) 45222 | 0.063932 |
|
|||
|
| 2 2 3 2 | 18 2 1 1 | 97 167 | (-) 45253 | 0.068354 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9592
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196154
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039034
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 227
|
|||
|
Number of t2 amplitudes : 59043
|
|||
|
Total number of amplitudes in ccsd : 59270
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -113.0959682856273929
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -112.9834478749966706
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -113.0201224479413895
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -113.0317362376731580
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -113.0313601829642209
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -113.0307992720347130
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -113.0304120414394617
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -113.0301865079930934
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -113.0301828704437668
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -113.0301723060400434
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -113.0301763129010908
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -113.0301730130882873
|
|||
|
Iter. 12: Coupled cluster CCSD energy : -113.0301730919555752
|
|||
|
Iter. 13: Coupled cluster CCSD energy : -113.0301728306350384
|
|||
|
Iter. 14: Coupled cluster CCSD energy : -113.0301727871269009
|
|||
|
Iter. 15: Coupled cluster CCSD energy : -113.0301727434489010
|
|||
|
Iter. 16: Coupled cluster CCSD energy : -113.0301727688963354
|
|||
|
Iter. 17: Coupled cluster CCSD energy : -113.0301727682036557
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -113.030172768204
|
|||
|
Final 2-norm of the CC vector function: 4.17411844D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6069279196
|
|||
|
|
|||
|
Total RSTAR energy: -113.0959682856
|
|||
|
|
|||
|
Total CCSD energy: -113.0301727682
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 59270
|
|||
|
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 0.1764972251 4.8027338041
|
|||
|
2 0.2951476133 8.0313751046
|
|||
|
3 0.4785208774 13.0212154487
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.853675543106306
|
|||
|
@@ 1 2 -112.735025154885832
|
|||
|
@@ 1 3 -112.551651890756389
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8027 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.9213 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.0787 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3732
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | 0.660796 |
|
|||
|
| 3 3 | 1 1 | 197 | | -0.660796 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.131376 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.058212 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.131376 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.058212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9563
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191751
|
|||
|
|
|||
|
Printed all double excitations greater than 0.056846
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0314 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.4798 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.5202 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 112 | | 0.263383 |
|
|||
|
| 1 1 | 3 3 | 113 | | -0.295522 |
|
|||
|
| 2 2 | 1 1 | 166 | | 0.588720 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.588720 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.114725 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.118618 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.114725 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.070442 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9462
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191290
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.3508 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.6492 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2499
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 111 | | 0.672090 |
|
|||
|
| 1 1 | 2 3 | 112 | | 0.564833 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 56 56 | 1596 | 0.013719 |
|
|||
|
| 1 1 1 1 | 1 1 3 2 | 111 56 | 6161 | 0.037096 |
|
|||
|
| 1 1 1 1 | 3 1 3 2 | 113 56 | 6384 | 0.043680 |
|
|||
|
| 1 1 1 1 | 4 1 3 2 | 114 56 | 6497 | 0.019102 |
|
|||
|
| 1 1 1 1 | 8 1 3 2 | 118 56 | 6959 | -0.020493 |
|
|||
|
| 1 1 1 1 | 2 2 3 2 | 112 57 | 6273 | -0.017060 |
|
|||
|
| 1 1 1 1 | 3 2 3 2 | 113 57 | 6385 | 0.039147 |
|
|||
|
| 1 1 1 1 | 4 2 3 2 | 114 57 | 6498 | 0.018584 |
|
|||
|
| 1 1 1 1 | 8 2 3 2 | 118 57 | 6960 | -0.019638 |
|
|||
|
| 1 1 1 1 | 1 3 3 2 | 111 58 | 6163 | 0.013851 |
|
|||
|
| 1 1 1 1 | 2 3 3 2 | 112 58 | 6274 | 0.017792 |
|
|||
|
| 1 1 1 1 | 3 3 3 2 | 113 58 | 6386 | -0.018225 |
|
|||
|
| 1 1 1 1 | 1 4 3 2 | 111 59 | 6164 | 0.012801 |
|
|||
|
| 1 1 1 1 | 2 4 3 2 | 112 59 | 6275 | 0.012792 |
|
|||
|
| 1 1 1 1 | 1 7 3 2 | 111 62 | 6167 | 0.016651 |
|
|||
|
| 1 1 1 1 | 1 8 3 2 | 111 63 | 6168 | -0.018246 |
|
|||
|
| 1 1 1 1 | 2 8 3 2 | 112 63 | 6279 | -0.016298 |
|
|||
|
| 1 1 1 1 | 1 1 3 3 | 111 111 | 6216 | 0.043931 |
|
|||
|
| 1 1 1 1 | 2 1 3 3 | 112 111 | 6327 | 0.034513 |
|
|||
|
| 1 1 1 1 | 3 1 3 3 | 113 111 | 6439 | 0.013761 |
|
|||
|
| 1 1 1 1 | 4 1 3 3 | 114 111 | 6552 | -0.012695 |
|
|||
|
| 1 1 1 1 | 7 1 3 3 | 117 111 | 6897 | 0.025027 |
|
|||
|
| 1 1 1 1 | 8 1 3 3 | 118 111 | 7014 | -0.018028 |
|
|||
|
| 1 1 1 1 | 9 1 3 3 | 119 111 | 7132 | -0.012613 |
|
|||
|
| 1 1 1 1 | 3 2 3 3 | 113 112 | 6440 | 0.030632 |
|
|||
|
| 1 1 1 1 | 7 2 3 3 | 117 112 | 6898 | 0.019464 |
|
|||
|
| 1 1 1 1 | 8 2 3 3 | 118 112 | 7015 | -0.023906 |
|
|||
|
| 1 1 1 1 | 3 3 3 3 | 113 113 | 6441 | -0.011783 |
|
|||
|
| 1 1 1 1 | 8 4 3 3 | 118 114 | 7017 | 0.015180 |
|
|||
|
| 2 1 2 1 | 1 1 1 2 | 166 56 | 13751 | 0.054941 |
|
|||
|
| 2 1 2 1 | 2 1 1 2 | 167 56 | 13917 | 0.021777 |
|
|||
|
| 2 1 2 1 | 1 2 1 2 | 166 57 | 13752 | 0.054693 |
|
|||
|
| 2 1 2 1 | 2 2 1 2 | 167 57 | 13918 | 0.016567 |
|
|||
|
| 2 1 2 1 | 3 2 1 2 | 168 57 | 14085 | 0.012295 |
|
|||
|
| 2 1 2 1 | 1 3 1 2 | 166 58 | 13753 | -0.023877 |
|
|||
|
| 2 1 2 1 | 2 1 1 3 | 167 111 | 13972 | 0.020530 |
|
|||
|
| 2 1 2 1 | 3 1 1 3 | 168 111 | 14139 | -0.013057 |
|
|||
|
| 2 1 2 1 | 5 1 1 3 | 170 111 | 14476 | 0.014581 |
|
|||
|
| 2 1 2 1 | 2 2 1 3 | 167 112 | 13973 | 0.014955 |
|
|||
|
| 2 1 2 1 | 1 3 1 3 | 166 113 | 13808 | -0.014783 |
|
|||
|
| 3 1 3 1 | 1 1 1 2 | 197 56 | 19362 | 0.054941 |
|
|||
|
| 3 1 3 1 | 2 1 1 2 | 198 56 | 19559 | 0.021777 |
|
|||
|
| 3 1 3 1 | 1 2 1 2 | 197 57 | 19363 | 0.054693 |
|
|||
|
| 3 1 3 1 | 2 2 1 2 | 198 57 | 19560 | 0.016567 |
|
|||
|
| 3 1 3 1 | 3 2 1 2 | 199 57 | 19758 | 0.012295 |
|
|||
|
| 3 1 3 1 | 1 3 1 2 | 197 58 | 19364 | -0.023877 |
|
|||
|
| 3 1 3 1 | 2 1 1 3 | 198 111 | 19614 | 0.020530 |
|
|||
|
| 3 1 3 1 | 3 1 1 3 | 199 111 | 19812 | -0.013057 |
|
|||
|
| 3 1 3 1 | 5 1 1 3 | 201 111 | 20211 | 0.014581 |
|
|||
|
| 3 1 3 1 | 2 2 1 3 | 198 112 | 19615 | 0.014955 |
|
|||
|
| 3 1 3 1 | 1 3 1 3 | 197 113 | 19419 | -0.014783 |
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.039926 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.028809 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.032567 |
|
|||
|
| 3 2 3 2 | 2 1 1 1 | 198 166 | 19669 | 0.015158 |
|
|||
|
| 3 2 3 2 | 1 2 1 1 | 197 167 | 19473 | 0.015158 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.039926 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.028809 |
|
|||
|
| 2 2 1 1 | 1 1 3 2 | 63 32 | 27863 | -0.048783 |
|
|||
|
| 2 2 1 1 | 2 1 3 2 | 64 32 | 27926 | -0.036166 |
|
|||
|
| 2 2 1 1 | 5 1 3 2 | 67 32 | 28121 | -0.015592 |
|
|||
|
| 2 2 1 1 | 1 2 3 2 | 63 33 | 27864 | -0.025829 |
|
|||
|
| 2 2 1 1 | 2 2 3 2 | 64 33 | 27927 | -0.013339 |
|
|||
|
| 2 2 1 1 | 1 5 3 2 | 63 36 | 27867 | -0.012006 |
|
|||
|
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.053529 |
|
|||
|
| 2 2 1 1 | 2 1 3 3 | 64 63 | 27957 | -0.047944 |
|
|||
|
| 2 2 1 1 | 3 1 3 3 | 65 63 | 28021 | -0.014025 |
|
|||
|
| 2 2 1 1 | 5 1 3 3 | 67 63 | 28152 | -0.017488 |
|
|||
|
| 1 2 2 1 | 1 1 1 2 | 94 32 | 30281 | 0.036151 |
|
|||
|
| 1 2 2 1 | 2 1 1 2 | 95 32 | 30375 | 0.033318 |
|
|||
|
| 1 2 2 1 | 3 1 1 2 | 96 32 | 30470 | -0.017948 |
|
|||
|
| 1 2 2 1 | 1 2 1 2 | 94 33 | 30282 | 0.013363 |
|
|||
|
| 1 2 2 1 | 1 1 1 3 | 94 63 | 30312 | 0.017883 |
|
|||
|
| 1 2 2 1 | 2 1 1 3 | 95 63 | 30406 | 0.019272 |
|
|||
|
| 3 3 1 1 | 1 1 3 2 | 63 32 | 41393 | -0.048783 |
|
|||
|
| 3 3 1 1 | 2 1 3 2 | 64 32 | 41456 | -0.036166 |
|
|||
|
| 3 3 1 1 | 5 1 3 2 | 67 32 | 41651 | -0.015592 |
|
|||
|
| 3 3 1 1 | 1 2 3 2 | 63 33 | 41394 | -0.025829 |
|
|||
|
| 3 3 1 1 | 2 2 3 2 | 64 33 | 41457 | -0.013339 |
|
|||
|
| 3 3 1 1 | 1 5 3 2 | 63 36 | 41397 | -0.012006 |
|
|||
|
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.053529 |
|
|||
|
| 3 3 1 1 | 2 1 3 3 | 64 63 | 41487 | -0.047944 |
|
|||
|
| 3 3 1 1 | 3 1 3 3 | 65 63 | 41551 | -0.014025 |
|
|||
|
| 3 3 1 1 | 5 1 3 3 | 67 63 | 41682 | -0.017488 |
|
|||
|
| 1 3 3 1 | 1 1 1 2 | 110 32 | 45435 | 0.036151 |
|
|||
|
| 1 3 3 1 | 2 1 1 2 | 111 32 | 45545 | 0.033318 |
|
|||
|
| 1 3 3 1 | 3 1 1 2 | 112 32 | 45656 | -0.017948 |
|
|||
|
| 1 3 3 1 | 1 2 1 2 | 110 33 | 45436 | 0.013363 |
|
|||
|
| 1 3 3 1 | 1 1 1 3 | 110 63 | 45466 | 0.017883 |
|
|||
|
| 1 3 3 1 | 2 1 1 3 | 111 63 | 45576 | 0.019272 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | 0.037139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9165
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191155
|
|||
|
|
|||
|
Printed all double excitations greater than 0.011764
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118313
|
|||
|
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 0.1249201812 3.3992510455
|
|||
|
2 0.1517639890 4.1297082135
|
|||
|
3 0.3783440853 10.2952662677
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.905252587031327
|
|||
|
@@ 1 2 -112.878408779220294
|
|||
|
@@ 1 3 -112.651828682938941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.3993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4487 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.7832 % / 0.7681 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9663
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | 0.679508 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.679508 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.062452 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9630
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198443
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024910
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1297 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0345 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2506 % / 1.7149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | -0.681165 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.681165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.087825 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9673
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198025
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2953 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2934 % / 1.3118 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8294
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 112 | | 0.768629 |
|
|||
|
| 1 1 | 3 3 | 113 | | -0.561646 |
|
|||
|
| 1 1 | 4 3 | 114 | | -0.215042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.034321 |
|
|||
|
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.034321 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198388
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025339
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55432
|
|||
|
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 0.2047606243 5.5718200198
|
|||
|
2 0.3975386323 10.8175764631
|
|||
|
3 0.4240188784 11.5381406132
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.825412143870622
|
|||
|
@@ 2 2 -112.632634135854943
|
|||
|
@@ 2 3 -112.606153889776110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9733 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9488
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 63 | | 0.939765 |
|
|||
|
| 2 1 | 2 3 | 64 | | 0.200251 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.067447 |
|
|||
|
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.068051 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.068846 |
|
|||
|
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.095564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193880
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.4281 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.5719 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1659
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 95 | | 0.645844 |
|
|||
|
| 1 2 | 3 1 | 96 | | -0.367564 |
|
|||
|
| 2 1 | 1 2 | 32 | | -0.474981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.098201 |
|
|||
|
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.109339 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.238911 |
|
|||
|
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.121813 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.124323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9417
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181580
|
|||
|
|
|||
|
Printed all double excitations greater than 0.083838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5381 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 76.5479 %
|
|||
|
|
|||
|
Double Excitation Contribution : 23.4521 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8067
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 95 | | 0.572663 |
|
|||
|
| 1 2 | 3 1 | 96 | | -0.293767 |
|
|||
|
| 2 1 | 1 2 | 32 | | 0.555853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.140577 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.283260 |
|
|||
|
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.103004 |
|
|||
|
| 4 1 1 3 | 8 10 1 1 | 8 119 | 50216 | 0.103287 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.194302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9393
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174983
|
|||
|
|
|||
|
Printed all double excitations greater than 0.096855
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 110700
|
|||
|
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 0.1519859576 4.1357482858
|
|||
|
2 0.3353208782 9.1245452490
|
|||
|
3 0.3748135184 10.1991946556
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.878186810637985
|
|||
|
@@ 2 2 -112.694851890051368
|
|||
|
@@ 2 3 -112.655359249829232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6432 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2343 % / 1.1224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 63 | | 0.949823 |
|
|||
|
| 2 1 | 2 3 | 64 | | 0.224140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.024593 |
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.039176 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.034478 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198639
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1383 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3910 % / 3.4707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9895
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 95 | | -0.201400 |
|
|||
|
| 2 1 | 1 2 | 32 | | -0.891005 |
|
|||
|
| 2 1 | 2 2 | 33 | | -0.222458 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.045211 |
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.044589 |
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.093242 |
|
|||
|
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.056098 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.081911 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196100
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4838 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2823 % / 2.2339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2244
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 95 | | 0.784542 |
|
|||
|
| 1 2 | 3 1 | 96 | | -0.508582 |
|
|||
|
| 2 1 | 1 2 | 32 | | -0.203298 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 20 22 1 3 | 20 132 | (-) 21504 | 0.059272 |
|
|||
|
| 2 1 1 1 | 20 22 2 3 | 51 132 | (-) 21535 | 0.038610 |
|
|||
|
| 2 1 1 1 | 21 23 3 3 | 83 133 | (-) 21731 | -0.037299 |
|
|||
|
| 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.040700 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.037753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9618
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197468
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031725
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55432
|
|||
|
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 0.2047606243 5.5718200198
|
|||
|
2 0.3975386323 10.8175764631
|
|||
|
3 0.4240188784 11.5381406132
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.825412143870608
|
|||
|
@@ 3 2 -112.632634135854943
|
|||
|
@@ 3 3 -112.606153889776110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.5718 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.9733 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.0267 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9488
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 63 | | 0.939765 |
|
|||
|
| 3 1 | 2 3 | 64 | | 0.200251 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.095564 |
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.068846 |
|
|||
|
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.068051 |
|
|||
|
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.067447 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193880
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.8176 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.4281 %
|
|||
|
|
|||
|
Double Excitation Contribution : 17.5719 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1659
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 111 | | 0.645844 |
|
|||
|
| 1 3 | 3 1 | 112 | | -0.367564 |
|
|||
|
| 3 1 | 1 2 | 32 | | -0.474981 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.121813 |
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.238911 |
|
|||
|
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.109339 |
|
|||
|
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.098201 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.124323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9417
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181580
|
|||
|
|
|||
|
Printed all double excitations greater than 0.083838
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5381 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 76.5479 %
|
|||
|
|
|||
|
Double Excitation Contribution : 23.4521 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.8067
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 111 | | 0.572663 |
|
|||
|
| 1 3 | 3 1 | 112 | | -0.293767 |
|
|||
|
| 3 1 | 1 2 | 32 | | 0.555853 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.103004 |
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.283260 |
|
|||
|
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.140577 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.194302 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | 45132 | 0.103287 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9393
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174983
|
|||
|
|
|||
|
Printed all double excitations greater than 0.096855
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 110700
|
|||
|
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 0.1519859576 4.1357482858
|
|||
|
2 0.3353208782 9.1245452490
|
|||
|
3 0.3748135184 10.1991946556
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.878186810637970
|
|||
|
@@ 3 2 -112.694851890051353
|
|||
|
@@ 3 3 -112.655359249829246
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6432 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2343 % / 1.1224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5267
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 63 | | 0.949823 |
|
|||
|
| 3 1 | 2 3 | 64 | | 0.224140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.034478 |
|
|||
|
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.039176 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.024593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9776
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198639
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023296
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.1245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1383 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3910 % / 3.4707 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9895
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 111 | | -0.201400 |
|
|||
|
| 3 1 | 1 2 | 32 | | -0.891005 |
|
|||
|
| 3 1 | 2 2 | 33 | | -0.222458 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 21 32 3 2 | 83 87 | (-) 14187 | 0.045211 |
|
|||
|
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.093242 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.044589 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.081911 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.056098 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196100
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039302
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.1992 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4838 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2823 % / 2.2339 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2244
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 111 | | 0.784542 |
|
|||
|
| 1 3 | 3 1 | 112 | | -0.508582 |
|
|||
|
| 3 1 | 1 2 | 32 | | -0.203298 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.040700 |
|
|||
|
| 3 1 1 1 | 13 44 2 3 | 44 154 | (-) 25136 | 0.038610 |
|
|||
|
| 3 1 1 1 | 13 44 3 3 | 75 154 | (-) 25167 | 0.059272 |
|
|||
|
| 1 1 3 1 | 29 45 1 3 | 138 155 | (-) 25394 | -0.037299 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.037753 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9618
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197468
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031725
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51976
|
|||
|
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 0.1733165857 4.7161842027
|
|||
|
2 0.1764978677 4.8027512892
|
|||
|
3 0.5317007586 14.4683136277
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.856856182530237
|
|||
|
@@ 4 2 -112.853674900542430
|
|||
|
@@ 4 3 -112.498472009576929
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7162 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5521 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4479 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2920
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.659408 |
|
|||
|
| 3 2 | 1 1 | 49 | | -0.659408 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.108361 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.108361 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.108361 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.108361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9574
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191366
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058130
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8028 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.7121 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.2879 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.649158 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.649158 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.135427 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.122694 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.122694 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.135427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9537
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188374
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4683 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2300
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 1 | 81 | | 0.653379 |
|
|||
|
| 3 2 | 2 1 | 50 | | 0.653389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 21 48 1 2 | 69 103 | 38185 | -0.109838 |
|
|||
|
| 2 1 3 1 | 21 48 1 2 | 100 103 | 38216 | -0.080359 |
|
|||
|
| 3 2 2 2 | 18 2 1 1 | 66 167 | 45222 | -0.080358 |
|
|||
|
| 2 2 3 2 | 18 2 1 1 | 97 167 | 45253 | -0.109836 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9439
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191053
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059150
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 103842
|
|||
|
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 0.1517634550 4.1296936820
|
|||
|
2 0.1672980637 4.5524118886
|
|||
|
3 0.5010926317 13.6354241265
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.878409313242813
|
|||
|
@@ 4 2 -112.862874704515576
|
|||
|
@@ 4 3 -112.529080136483856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1297 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0344 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2506 % / 1.7150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.0623
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.681166 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.681166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.049369 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.038453 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.038453 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.049369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198025
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028040
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5524 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2971 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2425 % / 2.4603 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9998
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | -0.679938 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.679938 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.063637 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.045793 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.045793 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.063637 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9679
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197279
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6354 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.5228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.4978 % / 91.9794 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0725
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | -0.049619 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.049619 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.245737 |
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.856127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8935
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.014461
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199477
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 227
|
|||
|
Number of t2 amplitudes : 59043
|
|||
|
Total number of amplitudes in ccsd : 59270
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -113.0301727682036557
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -113.0816741295446519
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -113.0746107709382784
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -113.0774720870002170
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -113.0790677535455586
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -113.0789701235362372
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -113.0790540179054489
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -113.0790751461349544
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -113.0790752500464436
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -113.0790758980716362
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -113.0790757585014603
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -113.0790761197864214
|
|||
|
Iter. 12: Coupled cluster CC3 energy : -113.0790762818913038
|
|||
|
Iter. 13: Coupled cluster CC3 energy : -113.0790763196490474
|
|||
|
Iter. 14: Coupled cluster CC3 energy : -113.0790763366952092
|
|||
|
Iter. 15: Coupled cluster CC3 energy : -113.0790763406265143
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -113.079076340627
|
|||
|
Final 2-norm of the CC vector function: 3.90759996D-08
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6069279196
|
|||
|
|
|||
|
Total RSTAR energy: -113.0301727682
|
|||
|
|
|||
|
Total CC3 energy: -113.0790763406
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 59270
|
|||
|
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
|
|||
|
3 4.56756399D-01 1.80100611D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724603
|
|||
|
3 0.45675640
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 0.00180101
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.55562837D-01 1.99298917D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724604
|
|||
|
3 0.45556284
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 0.00199299
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.55348806D-01 1.96455036D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724611
|
|||
|
3 0.45534881
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 0.00196455
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.55221960D-01 1.97077154D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724609
|
|||
|
3 0.45522196
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 0.00197077
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.55524737D-01 1.71871877D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724609
|
|||
|
3 0.45552474
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 0.00171872
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.55904413D-01 1.51788308D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724628
|
|||
|
3 0.45590441
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 0.00151788
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.56439936D-01 8.40002293D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724628
|
|||
|
3 0.45643994
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 8.400023D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.56575565D-01 2.97032671D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724619
|
|||
|
3 0.45657556
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 2.970327D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.56576365D-01 2.94987188D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724616
|
|||
|
3 0.45657636
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 2.949872D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.56586707D-01 3.15576830D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724612
|
|||
|
3 0.45658671
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 3.155768D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.56591800D-01 2.96775382D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724613
|
|||
|
3 0.45659180
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 2.967754D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.56594013D-01 2.93685426D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724615
|
|||
|
3 0.45659401
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 2.936854D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.56600058D-01 2.75272662D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724617
|
|||
|
3 0.45660006
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 2.752727D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.56602686D-01 2.73889744D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724622
|
|||
|
3 0.45660269
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 2.738897D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.56607992D-01 2.73471668D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724637
|
|||
|
3 0.45660799
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 2.734717D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
3 4.56612568D-01 2.71669998D-04 *** CCRED WARNING **** COMPLEX VALUE.
|
|||
|
|
|||
|
|
|||
|
REDUCED EIGENVALUES real part:
|
|||
|
|
|||
|
Column 1
|
|||
|
1 0.18764990
|
|||
|
2 0.29724654
|
|||
|
3 0.45661257
|
|||
|
==== End of matrix output ====
|
|||
|
|
|||
|
REDUCED EIGENVALUES imaginary part:
|
|||
|
|
|||
|
Column 1
|
|||
|
3 2.716700D-04
|
|||
|
==== End of matrix output ====
|
|||
|
**WARNING CCRED: COMPLEX EIGENVALUES.
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.478521
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1876499017 5.1062135729
|
|||
|
2 0.2972465401 8.0884898077
|
|||
|
3 0.4566125677 12.4250600137
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.891426438897255
|
|||
|
@@ 1 2 -112.781829800527262
|
|||
|
@@ 1 3 -112.622463772967151
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.9965 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.0035 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5865
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | 0.642844 |
|
|||
|
| 3 3 | 1 1 | 197 | | -0.642844 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.181517 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.093068 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.181517 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.093068 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186544
|
|||
|
|
|||
|
Printed all double excitations greater than 0.072121
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0885 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 74.6790 %
|
|||
|
|
|||
|
Double Excitation Contribution : 25.3210 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7173
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 112 | | 0.283370 |
|
|||
|
| 1 1 | 3 3 | 113 | | -0.294298 |
|
|||
|
| 2 2 | 1 1 | 166 | | 0.504771 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.504771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.204610 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.104982 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.281329 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.204610 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.104982 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.104533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9340
|
|||
|
|
|||
|
Printed all single excitations greater than 0.172834
|
|||
|
|
|||
|
Printed all double excitations greater than 0.100640
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4251 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 69.4178 %
|
|||
|
|
|||
|
Double Excitation Contribution : 30.5822 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5066
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 111 | | 0.671462 |
|
|||
|
| 1 1 | 2 3 | 112 | | 0.352458 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.127906 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.172596 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.127906 |
|
|||
|
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.217504 |
|
|||
|
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.217504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8557
|
|||
|
|
|||
|
Printed all single excitations greater than 0.166635
|
|||
|
|
|||
|
Printed all double excitations greater than 0.110602
|
|||
|
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= 0.456613
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.187872 5.112258
|
|||
|
2 0.296714 8.074006
|
|||
|
3 0.455905 12.405814
|
|||
|
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= 0.455905
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.187875 5.112341
|
|||
|
2 0.296702 8.073663
|
|||
|
3 0.455920 12.406212
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.623156409873928
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1123 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 87.1484 %
|
|||
|
|
|||
|
Double Excitation Contribution : 12.8516 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.6041
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | 0.643431 |
|
|||
|
| 3 3 | 1 1 | 197 | | -0.643431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.179998 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.092224 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.179998 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.092224 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9538
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186707
|
|||
|
|
|||
|
Printed all double excitations greater than 0.071698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0737 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 75.7931 %
|
|||
|
|
|||
|
Double Excitation Contribution : 24.2069 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.7695
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 112 | | 0.281676 |
|
|||
|
| 1 1 | 3 3 | 113 | | -0.293878 |
|
|||
|
| 2 2 | 1 1 | 166 | | 0.511134 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.511134 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.200546 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.102306 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.270640 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.200546 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.102306 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.106142 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9349
|
|||
|
|
|||
|
Printed all single excitations greater than 0.174119
|
|||
|
|
|||
|
Printed all double excitations greater than 0.098401
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4062 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 70.8306 %
|
|||
|
|
|||
|
Double Excitation Contribution : 29.1694 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.5583
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 3 | 111 | | 0.609206 |
|
|||
|
| 1 1 | 2 3 | 112 | | 0.477175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.141628 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | 0.127810 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.141628 |
|
|||
|
| 2 2 1 1 | 1 1 3 3 | 63 63 | 27894 | -0.187796 |
|
|||
|
| 3 3 1 1 | 1 1 3 3 | 63 63 | 41424 | -0.187796 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | 0.183395 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.8715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.168322
|
|||
|
|
|||
|
Printed all double excitations greater than 0.108017
|
|||
|
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= 0.296702
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189312 5.151440
|
|||
|
2 0.294781 8.021401
|
|||
|
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= 0.294781
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.189330 5.151941
|
|||
|
2 0.294772 8.021153
|
|||
|
|
|||
|
Converged root to diff. 0.000009 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.784304393375407
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1519 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.0569 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.9431 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7153
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | 0.646929 |
|
|||
|
| 3 3 | 1 1 | 197 | | -0.646929 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.170783 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.087016 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.170783 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.087016 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9542
|
|||
|
|
|||
|
Printed all single excitations greater than 0.187677
|
|||
|
|
|||
|
Printed all double excitations greater than 0.069118
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.0212 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.8358 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.1642 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0538
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 112 | | 0.273174 |
|
|||
|
| 1 1 | 3 3 | 113 | | -0.291119 |
|
|||
|
| 2 2 | 1 1 | 166 | | 0.539450 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.539450 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.179606 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.088647 |
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.219170 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.179606 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.088647 |
|
|||
|
| 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.111133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9392
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179818
|
|||
|
|
|||
|
Printed all double excitations greater than 0.087554
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.189330
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.190144 5.174082
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.190144
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.190142 5.174022
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.888934518789839
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1740 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.5044 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.4956 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.7747
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | 0.648647 |
|
|||
|
| 3 3 | 1 1 | 197 | | -0.648647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.166125 |
|
|||
|
| 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.084319 |
|
|||
|
| 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.166125 |
|
|||
|
| 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.084319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188154
|
|||
|
|
|||
|
Printed all double excitations greater than 0.067810
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 118313
|
|||
|
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= 0.378344
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1455882347 3.9616573916
|
|||
|
2 0.1688766249 4.5953667238
|
|||
|
3 0.3710332993 10.0963296611
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -112.933488105899315
|
|||
|
@@ 1 2 -112.910199715740688
|
|||
|
@@ 1 3 -112.708043041356447
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9617 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2687 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.8088 % / 0.9224 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | 0.675605 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.675605 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.107520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9615
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197250
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033053
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5954 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4550 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2873 % / 3.2577 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2162
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | -0.675740 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.675740 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.137316 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9655
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196423
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037656
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0963 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7076 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3849 % / 1.9075 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5285
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 112 | | 0.784900 |
|
|||
|
| 1 1 | 3 3 | 113 | | -0.531000 |
|
|||
|
| 1 1 | 4 3 | 114 | | -0.206025 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.042982 |
|
|||
|
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.042982 |
|
|||
|
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.032158 |
|
|||
|
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.032158 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9727
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197694
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030282
|
|||
|
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= 0.371033
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.145558 3.960844
|
|||
|
2 0.168887 4.595651
|
|||
|
3 0.371113 10.098497
|
|||
|
|
|||
|
Converged root to diff. -0.000080 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -112.707963390664275
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2834 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.7948 % / 0.9218 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9842
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | 0.675659 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.675659 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.106997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9615
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197265
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032964
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5957 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4725 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2870 % / 3.2405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2296
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | -0.675805 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.675805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.136821 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9655
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196441
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037563
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7109 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3841 % / 1.9050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5334
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 3 | 112 | | 0.784924 |
|
|||
|
| 1 1 | 3 3 | 113 | | -0.531033 |
|
|||
|
| 1 1 | 4 3 | 114 | | -0.206031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 2 1 2 | 166 57 | (-) 13752 | 0.042924 |
|
|||
|
| 3 1 3 1 | 1 2 1 2 | 197 57 | (-) 19363 | 0.042924 |
|
|||
|
| 2 2 1 1 | 1 1 3 2 | 63 32 | (-) 27863 | 0.032149 |
|
|||
|
| 3 3 1 1 | 1 1 3 2 | 63 32 | (-) 41393 | 0.032149 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9728
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197698
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030259
|
|||
|
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= 0.168887
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.144923 3.943562
|
|||
|
2 0.169179 4.603603
|
|||
|
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= 0.169179
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.144926 3.943630
|
|||
|
2 0.169181 4.603659
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -112.909894988156466
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9436 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5943 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4916 % / 0.9141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3693
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | 0.676832 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.676832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.094724 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197580
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8615 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2839 % / 2.8546 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5554
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | -0.677295 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.677295 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | 0.124898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9659
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196836
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035432
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.144926
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.144874 3.942234
|
|||
|
|
|||
|
Converged root to diff. 0.000051 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -112.934201912618349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.9422 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6212 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 1.4656 % / 0.9132 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4061
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 1 | 166 | | 0.676933 |
|
|||
|
| 3 3 | 1 1 | 197 | | 0.676933 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.093611 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9619
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197607
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030847
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55432
|
|||
|
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= 0.424019
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2079837341 5.6595252975
|
|||
|
2 0.3595711428 9.7844285174
|
|||
|
3 0.4180420427 11.3755026393
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.871092606546767
|
|||
|
@@ 2 2 -112.719505197830514
|
|||
|
@@ 2 3 -112.661034297944070
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 63 | | 0.928488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.101882 |
|
|||
|
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076812 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.091263 |
|
|||
|
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.134480 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9512
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7844 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 37.3455 %
|
|||
|
|
|||
|
Double Excitation Contribution : 62.6545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7720
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 32 | | -0.565800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.278154 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.548439 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.344233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9038
|
|||
|
|
|||
|
Printed all single excitations greater than 0.122222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.158309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.8794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.1206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9925
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 95 | | 0.755538 |
|
|||
|
| 1 2 | 3 1 | 96 | | -0.431596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.159893 |
|
|||
|
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.094301 |
|
|||
|
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.206935 |
|
|||
|
| 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | -0.120333 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.174868 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9378
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178751
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089712
|
|||
|
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= 0.418042
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208026 5.660669
|
|||
|
2 0.359841 9.791766
|
|||
|
3 0.418077 11.376446
|
|||
|
|
|||
|
Converged root to diff. -0.000035 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.660999612963863
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 63 | | 0.928614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.101647 |
|
|||
|
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076787 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.090964 |
|
|||
|
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.134259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9512
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190640
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060469
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 37.4471 %
|
|||
|
|
|||
|
Double Excitation Contribution : 62.5529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7737
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 95 | | 0.122528 |
|
|||
|
| 2 1 | 1 2 | 32 | | -0.566372 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.277368 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.547778 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.344182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9117
|
|||
|
|
|||
|
Printed all single excitations greater than 0.122388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.158181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.9770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.0230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 95 | | 0.756123 |
|
|||
|
| 1 2 | 3 1 | 96 | | -0.431691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 20 22 1 3 | 20 132 | 21504 | -0.159679 |
|
|||
|
| 2 1 1 1 | 20 22 2 3 | 51 132 | 21535 | -0.094116 |
|
|||
|
| 4 3 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.205580 |
|
|||
|
| 2 3 3 1 | 15 10 1 3 | 94 72 | 45132 | -0.119982 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.174219 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9378
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178860
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089494
|
|||
|
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= 0.359841
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208434 5.671777
|
|||
|
2 0.362307 9.858878
|
|||
|
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= 0.362307
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208416 5.671289
|
|||
|
2 0.362208 9.856171
|
|||
|
|
|||
|
Converged root to diff. 0.000099 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.716868700948453
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6713 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0811 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9189 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1956
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 63 | | 0.929678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.099588 |
|
|||
|
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076582 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.088499 |
|
|||
|
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.132233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9515
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190873
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.2961 %
|
|||
|
|
|||
|
Double Excitation Contribution : 61.7039 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7878
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 95 | | 0.130739 |
|
|||
|
| 2 1 | 1 2 | 32 | | -0.570815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.270005 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.542314 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.343997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9101
|
|||
|
|
|||
|
Printed all single excitations greater than 0.123768
|
|||
|
|
|||
|
Printed all double excitations greater than 0.157104
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.208416
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209486 5.700415
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.209486
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209479 5.700218
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.869597184088477
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7002 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5567 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 63 | | 0.931908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.095026 |
|
|||
|
| 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076062 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.083231 |
|
|||
|
| 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.127636 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191371
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058115
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 110700
|
|||
|
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= 0.374814
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1547837203 4.2118792820
|
|||
|
2 0.3162134316 8.6046051807
|
|||
|
3 0.3675412863 10.0013071539
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -112.924292620344602
|
|||
|
@@ 2 2 -112.762862908987046
|
|||
|
@@ 2 3 -112.711535054348815
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8095 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3855 % / 1.8050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6822
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 63 | | 0.943717 |
|
|||
|
| 2 1 | 2 3 | 64 | | 0.204531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039720 |
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.058655 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.045543 |
|
|||
|
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.035536 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039090 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197797
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029601
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.1612 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.9290 % / 14.9098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1461
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 32 | | -0.832632 |
|
|||
|
| 2 1 | 2 2 | 33 | | -0.197492 |
|
|||
|
| 2 1 | 1 3 | 63 | | 0.243334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.151183 |
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.212299 |
|
|||
|
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.113662 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.232875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181286
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 50.2889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.4166 % / 42.2945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 95 | | -0.370702 |
|
|||
|
| 1 2 | 3 1 | 96 | | 0.274601 |
|
|||
|
| 2 1 | 1 2 | 32 | | -0.476072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.228308 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.399398 |
|
|||
|
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.155469 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.400669 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9142
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.141829
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.141012
|
|||
|
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= 0.367541
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154853 4.213752
|
|||
|
2 0.316436 8.610662
|
|||
|
3 0.367832 10.009218
|
|||
|
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= 0.367832
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154851 4.213708
|
|||
|
2 0.316434 8.610600
|
|||
|
3 0.367824 10.008998
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -112.711252417168964
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2137 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8147 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3845 % / 1.8008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 63 | | 0.943766 |
|
|||
|
| 2 1 | 2 3 | 64 | | 0.204596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039631 |
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.058560 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.045432 |
|
|||
|
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.035497 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.039018 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197803
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029565
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6106 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.2706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.8975 % / 14.8319 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1541
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 32 | | -0.833461 |
|
|||
|
| 2 1 | 2 2 | 33 | | -0.197682 |
|
|||
|
| 2 1 | 1 3 | 63 | | 0.242334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.150286 |
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.211433 |
|
|||
|
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.113583 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.232305 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181406
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0090 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 50.6117 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.3806 % / 42.0077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0123
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 1 | 95 | | -0.376002 |
|
|||
|
| 1 2 | 3 1 | 96 | | 0.278070 |
|
|||
|
| 2 1 | 1 2 | 32 | | -0.473050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.227728 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.397418 |
|
|||
|
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.155513 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.399677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9144
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.142284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.140554
|
|||
|
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= 0.316434
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.155321 4.226512
|
|||
|
2 0.317907 8.650678
|
|||
|
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= 0.317907
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.155312 4.226244
|
|||
|
2 0.317868 8.649622
|
|||
|
|
|||
|
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -112.761208557644323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8504 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3782 % / 1.7714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7468
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 63 | | 0.944108 |
|
|||
|
| 2 1 | 2 3 | 64 | | 0.205110 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.039014 |
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.057852 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.044710 |
|
|||
|
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.035204 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038487 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197839
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6496 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.0019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.6798 % / 14.3183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2098
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 32 | | -0.838960 |
|
|||
|
| 2 1 | 2 2 | 33 | | -0.198982 |
|
|||
|
| 2 1 | 1 3 | 63 | | 0.235341 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.143940 |
|
|||
|
| 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.205930 |
|
|||
|
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.112843 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.228275 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9627
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182211
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082458
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.155312
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156675 4.263344
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.156675
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156670 4.263195
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -112.922406803374784
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9476 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3612 % / 1.6912 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9083
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 3 | 63 | | 0.945030 |
|
|||
|
| 2 1 | 2 3 | 64 | | 0.206441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.037353 |
|
|||
|
| 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.055970 |
|
|||
|
| 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.042661 |
|
|||
|
| 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.034319 |
|
|||
|
| 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036928 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197937
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028652
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 55432
|
|||
|
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= 0.424019
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2079837341 5.6595252975
|
|||
|
2 0.3595711428 9.7844285174
|
|||
|
3 0.4180420427 11.3755026393
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.871092606546739
|
|||
|
@@ 3 2 -112.719505197830500
|
|||
|
@@ 3 3 -112.661034297944099
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6595 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8329 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1671 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1478
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 63 | | 0.928488 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.134480 |
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.091263 |
|
|||
|
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076812 |
|
|||
|
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.101882 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9512
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060555
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7844 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 37.3455 %
|
|||
|
|
|||
|
Double Excitation Contribution : 62.6545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7720
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 32 | | -0.565800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.548439 |
|
|||
|
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.278154 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.344233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9038
|
|||
|
|
|||
|
Printed all single excitations greater than 0.122222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.158309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3755 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.8794 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.1206 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9925
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 111 | | 0.755538 |
|
|||
|
| 1 3 | 3 1 | 112 | | -0.431596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.094301 |
|
|||
|
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.159893 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.174868 |
|
|||
|
| 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | -0.120333 |
|
|||
|
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.206935 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9378
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178751
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089712
|
|||
|
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= 0.418042
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208026 5.660669
|
|||
|
2 0.359841 9.791766
|
|||
|
3 0.418077 11.376446
|
|||
|
|
|||
|
Converged root to diff. -0.000035 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.660999612963892
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6607 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.8588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.1412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1527
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 63 | | 0.928614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.134259 |
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.090964 |
|
|||
|
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076787 |
|
|||
|
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.101647 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9512
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190640
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060469
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7918 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 37.4471 %
|
|||
|
|
|||
|
Double Excitation Contribution : 62.5529 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7737
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 111 | | 0.122528 |
|
|||
|
| 3 1 | 1 2 | 32 | | -0.566372 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.547778 |
|
|||
|
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.277368 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.344182 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9117
|
|||
|
|
|||
|
Printed all single excitations greater than 0.122388
|
|||
|
|
|||
|
Printed all double excitations greater than 0.158181
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3764 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 79.9770 %
|
|||
|
|
|||
|
Double Excitation Contribution : 20.0230 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.9986
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 111 | | 0.756123 |
|
|||
|
| 1 3 | 3 1 | 112 | | -0.431691 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 13 44 2 3 | 44 154 | 25136 | -0.094116 |
|
|||
|
| 3 1 1 1 | 13 44 3 3 | 75 154 | 25167 | -0.159679 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.174219 |
|
|||
|
| 4 1 1 2 | 8 26 1 1 | 8 119 | 50216 | -0.119982 |
|
|||
|
| 4 1 1 2 | 7 26 3 1 | 39 119 | 50247 | -0.205580 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9378
|
|||
|
|
|||
|
Printed all single excitations greater than 0.178860
|
|||
|
|
|||
|
Printed all double excitations greater than 0.089494
|
|||
|
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= 0.359841
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208434 5.671777
|
|||
|
2 0.362307 9.858878
|
|||
|
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= 0.362307
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.208416 5.671289
|
|||
|
2 0.362208 9.856171
|
|||
|
|
|||
|
Converged root to diff. 0.000099 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.716868700948424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6713 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0811 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9189 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1956
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 63 | | 0.929678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.132233 |
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.088499 |
|
|||
|
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076582 |
|
|||
|
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.099588 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9515
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190873
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059729
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.8562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 38.2961 %
|
|||
|
|
|||
|
Double Excitation Contribution : 61.7039 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.7878
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 111 | | 0.130739 |
|
|||
|
| 3 1 | 1 2 | 32 | | -0.570815 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.542314 |
|
|||
|
| 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.270005 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.343997 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9101
|
|||
|
|
|||
|
Printed all single excitations greater than 0.123768
|
|||
|
|
|||
|
Printed all double excitations greater than 0.157104
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.208416
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209486 5.700415
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.209486
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.209479 5.700218
|
|||
|
|
|||
|
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.869597184088448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7002 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.5567 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.4433 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2930
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 63 | | 0.931908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.127636 |
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.083231 |
|
|||
|
| 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.076062 |
|
|||
|
| 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.095026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191371
|
|||
|
|
|||
|
Printed all double excitations greater than 0.058115
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 110700
|
|||
|
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= 0.374814
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1547837203 4.2118792820
|
|||
|
2 0.3162134316 8.6046051807
|
|||
|
3 0.3675412863 10.0013071539
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -112.924292620344573
|
|||
|
@@ 3 2 -112.762862908987017
|
|||
|
@@ 3 3 -112.711535054348801
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8095 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3855 % / 1.8050 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6822
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 63 | | 0.943717 |
|
|||
|
| 3 1 | 2 3 | 64 | | 0.204531 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.045543 |
|
|||
|
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.058655 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039090 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039720 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.035536 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9707
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197797
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029601
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6046 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.1612 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.9290 % / 14.9098 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1461
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 32 | | -0.832632 |
|
|||
|
| 3 1 | 2 2 | 33 | | -0.197492 |
|
|||
|
| 3 1 | 1 3 | 63 | | 0.243334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.212299 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.151183 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.232875 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.113662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181286
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084472
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 50.2889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.4166 % / 42.2945 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0058
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 111 | | -0.370702 |
|
|||
|
| 1 3 | 3 1 | 112 | | 0.274601 |
|
|||
|
| 3 1 | 1 2 | 32 | | -0.476072 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.399398 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.228308 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.400669 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.155469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9142
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.141829
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.141012
|
|||
|
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= 0.367541
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154853 4.213752
|
|||
|
2 0.316436 8.610662
|
|||
|
3 0.367832 10.009218
|
|||
|
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= 0.367832
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.154851 4.213708
|
|||
|
2 0.316434 8.610600
|
|||
|
3 0.367824 10.008998
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -112.711252417168964
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2137 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8147 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3845 % / 1.8008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.6903
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 63 | | 0.943766 |
|
|||
|
| 3 1 | 2 3 | 64 | | 0.204596 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.045432 |
|
|||
|
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.058560 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.039018 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039631 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.035497 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9708
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197803
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029565
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6106 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 82.2706 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.8975 % / 14.8319 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1541
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 32 | | -0.833461 |
|
|||
|
| 3 1 | 2 2 | 33 | | -0.197682 |
|
|||
|
| 3 1 | 1 3 | 63 | | 0.242334 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.211433 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.150286 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.232305 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.113583 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9626
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.181406
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.084213
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0090 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 50.6117 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.3806 % / 42.0077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 1.0123
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 1 | 111 | | -0.376002 |
|
|||
|
| 1 3 | 3 1 | 112 | | 0.278070 |
|
|||
|
| 3 1 | 1 2 | 32 | | -0.473050 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.397418 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.227728 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.399677 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.155513 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9144
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.142284
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.140554
|
|||
|
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= 0.316434
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.155321 4.226512
|
|||
|
2 0.317907 8.650678
|
|||
|
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= 0.317907
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.155312 4.226244
|
|||
|
2 0.317868 8.649622
|
|||
|
|
|||
|
Converged root to diff. 0.000039 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -112.761208557644295
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2262 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8504 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3782 % / 1.7714 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7468
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 63 | | 0.944108 |
|
|||
|
| 3 1 | 2 3 | 64 | | 0.205110 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.044710 |
|
|||
|
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.057852 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038487 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.039014 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.035204 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197839
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029323
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.6496 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.0019 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 2.6798 % / 14.3183 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2098
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 32 | | -0.838960 |
|
|||
|
| 3 1 | 2 2 | 33 | | -0.198982 |
|
|||
|
| 3 1 | 1 3 | 63 | | 0.235341 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.205930 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.143940 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.228275 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.112843 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9627
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182211
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.082458
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.155312
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156675 4.263344
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.156675
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.156670 4.263195
|
|||
|
|
|||
|
Converged root to diff. 0.000005 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -112.922406803374756
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.2632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9476 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3612 % / 1.6912 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.9083
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 3 | 63 | | 0.945030 |
|
|||
|
| 3 1 | 2 3 | 64 | | 0.206441 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.042661 |
|
|||
|
| 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.055970 |
|
|||
|
| 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036928 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.037353 |
|
|||
|
| 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.034319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9719
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197937
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028652
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 51976
|
|||
|
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= 0.531701
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1847499547 5.0273019992
|
|||
|
2 0.1870779255 5.0906493092
|
|||
|
3 0.4463660838 12.1462390033
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.894326385961918
|
|||
|
@@ 4 2 -112.891998415083265
|
|||
|
@@ 4 3 -112.632710256871675
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0273 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.6565 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.3435 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.630117 |
|
|||
|
| 3 2 | 1 1 | 49 | | -0.630117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.165720 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.165720 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.165720 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.165720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9508
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182928
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0906 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 80.8184 %
|
|||
|
|
|||
|
Double Excitation Contribution : 19.1816 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.0526
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.619530 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.619530 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.185853 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.172655 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.172655 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.185853 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9468
|
|||
|
|
|||
|
Printed all single excitations greater than 0.179798
|
|||
|
|
|||
|
Printed all double excitations greater than 0.087594
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1462 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3407 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.6593 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1166
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.040836 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.040836 |
|
|||
|
| 4 1 | 1 3 | 33 | | -0.089633 |
|
|||
|
| 4 1 | 3 3 | 35 | | -0.034041 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.916783 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9236
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023158
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198655
|
|||
|
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= 0.446366
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.185335 5.043230
|
|||
|
2 0.187973 5.114995
|
|||
|
3 0.451057 12.273881
|
|||
|
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= 0.451057
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.185303 5.042340
|
|||
|
2 0.187925 5.113698
|
|||
|
3 0.450812 12.267208
|
|||
|
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= 0.450812
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.185306 5.042426
|
|||
|
2 0.187929 5.113796
|
|||
|
3 0.450824 12.267557
|
|||
|
|
|||
|
Converged root to diff. -0.000013 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.628251893459137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0424 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 84.5962 %
|
|||
|
|
|||
|
Double Excitation Contribution : 15.4038 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.3435
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.633752 |
|
|||
|
| 3 2 | 1 1 | 49 | | -0.633752 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.159519 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.159519 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.159519 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.159519 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9514
|
|||
|
|
|||
|
Printed all single excitations greater than 0.183952
|
|||
|
|
|||
|
Printed all double excitations greater than 0.078495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1138 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 81.7120 %
|
|||
|
|
|||
|
Double Excitation Contribution : 18.2880 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.1138
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.623046 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.623046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.180530 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.167243 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.167243 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.180530 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9474
|
|||
|
|
|||
|
Printed all single excitations greater than 0.180789
|
|||
|
|
|||
|
Printed all double excitations greater than 0.085529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2676 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 1.3533 %
|
|||
|
|
|||
|
Double Excitation Contribution : 98.6467 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.1171
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.038788 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.038788 |
|
|||
|
| 4 1 | 1 3 | 33 | | -0.092043 |
|
|||
|
| 4 1 | 3 3 | 35 | | -0.034567 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | 10231 | -0.916694 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9236
|
|||
|
|
|||
|
Printed all single excitations greater than 0.023266
|
|||
|
|
|||
|
Printed all double excitations greater than 0.198642
|
|||
|
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= 0.187929
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.186872 5.085050
|
|||
|
2 0.190153 5.174337
|
|||
|
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= 0.190153
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.186854 5.084563
|
|||
|
2 0.190133 5.173771
|
|||
|
|
|||
|
Converged root to diff. 0.000021 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.888943758991459
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0846 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.6061 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.3939 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5429
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.641458 |
|
|||
|
| 3 2 | 1 1 | 49 | | -0.641458 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.145574 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.145574 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.145574 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.145574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9527
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186125
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.1738 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 83.6899 %
|
|||
|
|
|||
|
Double Excitation Contribution : 16.3101 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.2652
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.630759 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.630759 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.168248 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.154858 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.154858 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.168248 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9488
|
|||
|
|
|||
|
Printed all single excitations greater than 0.182964
|
|||
|
|
|||
|
Printed all double excitations greater than 0.080772
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.186854
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.186879 5.085249
|
|||
|
|
|||
|
Converged root to diff. -0.000025 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.892196884853618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 86.6212 %
|
|||
|
|
|||
|
Double Excitation Contribution : 13.3788 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.5445
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.641514 |
|
|||
|
| 3 2 | 1 1 | 49 | | -0.641514 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.145476 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.145476 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.145476 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.145476 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9528
|
|||
|
|
|||
|
Printed all single excitations greater than 0.186141
|
|||
|
|
|||
|
Printed all double excitations greater than 0.073154
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 103842
|
|||
|
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= 0.501093
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1688194309 4.5938103957
|
|||
|
2 0.1800151247 4.8984607231
|
|||
|
3 0.4013737326 10.9219348494
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -112.910256909749549
|
|||
|
@@ 4 2 -112.899061215880920
|
|||
|
@@ 4 3 -112.677702608031993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5938 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0811 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2888 % / 3.6301 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9515
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.674300 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.674300 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.082053 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.066020 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.066020 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.082053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9652
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196042
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039592
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0416 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3000 % / 4.6584 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3781
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | -0.671934 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.671934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.094768 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.072091 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.072091 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.094768 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9651
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194979
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044535
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9219 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9855 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.0131 % / 92.0014 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0998
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | -0.068767 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.068767 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.238498 |
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.871711 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9090
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019855
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199012
|
|||
|
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= 0.401374
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.168861 4.594949
|
|||
|
2 0.180639 4.915430
|
|||
|
3 0.406909 11.072568
|
|||
|
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= 0.406909
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.168853 4.594715
|
|||
|
2 0.180602 4.914424
|
|||
|
3 0.406619 11.064653
|
|||
|
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= 0.406619
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.168850 4.594632
|
|||
|
2 0.180599 4.914354
|
|||
|
3 0.406634 11.065071
|
|||
|
|
|||
|
Converged root to diff. -0.000015 for root 3 in 4 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -112.672442440795521
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5946 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3808 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2879 % / 3.3312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1605
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.675456 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.675456 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.077699 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.061791 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.061791 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.077699 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9655
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196347
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9144 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3675 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2967 % / 4.3358 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | -0.673202 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.673202 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.090774 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.068049 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.068049 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.090774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9655
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195313
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043046
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0651 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.9349 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 7.0878 % / 91.9773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0971
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | -0.066917 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.066917 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 3 | 32 63 | (+) 10200 | 0.239846 |
|
|||
|
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 10231 | 0.871133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9085
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.019338
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199063
|
|||
|
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= 0.180599
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169159 4.603061
|
|||
|
2 0.181862 4.948724
|
|||
|
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= 0.181862
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169168 4.603308
|
|||
|
2 0.181870 4.948942
|
|||
|
|
|||
|
Converged root to diff. -0.000008 for root 2 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -112.897206050332485
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6033 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8438 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2841 % / 2.8721 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5393
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.677228 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.677228 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.070520 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.054938 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.054938 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.070520 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196818
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035532
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.9489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8894 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2896 % / 3.8210 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8298
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | -0.675219 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.675219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.083967 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | -0.061402 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.061402 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | -0.083967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9662
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195846
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040549
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.169168
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.169177 4.603548
|
|||
|
|
|||
|
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -112.909899064649537
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8602 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2838 % / 2.8561 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5542
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 1 | 80 | | 0.677289 |
|
|||
|
| 3 2 | 1 1 | 49 | | 0.677289 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.070272 |
|
|||
|
| 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.054680 |
|
|||
|
| 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.054680 |
|
|||
|
| 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.070272 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196835
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035439
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6069279196
|
|||
|
Total MP2 energy: -113.0513804548
|
|||
|
Total CC2 energy: -113.0959682856
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.2201045 | 5.98935 | 48307.358 | 92.63 |
|
|||
|
| ^1A1 | 2 | 0.2676231 | 7.28240 | 58736.482 | 87.59 |
|
|||
|
| ^1A1 | 3 | 0.4615777 | 12.56017 | 101304.595 | 92.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1625764 | 4.42393 | 35681.395 | 98.05 |
|
|||
|
| ^3A1 | 2 | 0.1881547 | 5.11995 | 41295.180 | 97.69 |
|
|||
|
| ^3A1 | 3 | 0.3900936 | 10.61499 | 85615.642 | 98.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2221650 | 6.04542 | 48759.581 | 93.22 |
|
|||
|
| ^1B1 | 2 | 0.4281490 | 11.65053 | 93967.841 | 89.89 |
|
|||
|
| ^1B1 | 3 | 0.4484967 | 12.20422 | 98433.643 | 90.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1735040 | 4.72129 | 38079.735 | 98.50 |
|
|||
|
| ^3B1 | 2 | 0.3498398 | 9.51963 | 76780.963 | 96.88 |
|
|||
|
| ^3B1 | 3 | 0.4123609 | 11.22091 | 90502.759 | 97.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2221650 | 6.04542 | 48759.581 | 93.22 |
|
|||
|
| ^1B2 | 2 | 0.4281490 | 11.65053 | 93967.841 | 89.89 |
|
|||
|
| ^1B2 | 3 | 0.4484967 | 12.20422 | 98433.643 | 90.58 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1735040 | 4.72129 | 38079.735 | 98.50 |
|
|||
|
| ^3B2 | 2 | 0.3498398 | 9.51963 | 76780.963 | 96.88 |
|
|||
|
| ^3B2 | 3 | 0.4123609 | 11.22091 | 90502.759 | 97.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.2094430 | 5.69923 | 45967.414 | 91.34 |
|
|||
|
| ^1A2 | 2 | 0.2201062 | 5.98939 | 48307.727 | 89.81 |
|
|||
|
| ^1A2 | 3 | 0.5288194 | 14.38991 | 116062.438 | 88.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.1881498 | 5.11982 | 41294.117 | 97.69 |
|
|||
|
| ^3A2 | 2 | 0.2079203 | 5.65780 | 45633.221 | 97.17 |
|
|||
|
| ^3A2 | 3 | 0.5298680 | 14.41844 | 116292.574 | 96.19 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.8758637653
|
|||
|
2 ^1A1 -112.8283451803
|
|||
|
3 ^1A1 -112.6343905830
|
|||
|
1 ^3A1 -112.9333918847
|
|||
|
2 ^3A1 -112.9078136001
|
|||
|
3 ^3A1 -112.7058747165
|
|||
|
1 ^1B1 -112.8738032835
|
|||
|
2 ^1B1 -112.6678192958
|
|||
|
3 ^1B1 -112.6474716021
|
|||
|
1 ^3B1 -112.9224642465
|
|||
|
2 ^3B1 -112.7461284747
|
|||
|
3 ^3B1 -112.6836073713
|
|||
|
1 ^1B2 -112.8738032835
|
|||
|
2 ^1B2 -112.6678192958
|
|||
|
3 ^1B2 -112.6474716021
|
|||
|
1 ^3B2 -112.9224642465
|
|||
|
2 ^3B2 -112.7461284747
|
|||
|
3 ^3B2 -112.6836073713
|
|||
|
1 ^1A2 -112.8865253343
|
|||
|
2 ^1A2 -112.8758620823
|
|||
|
3 ^1A2 -112.5671489041
|
|||
|
1 ^3A2 -112.9078184429
|
|||
|
2 ^3A2 -112.8880480281
|
|||
|
3 ^3A2 -112.5661003261
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6069279196
|
|||
|
Total RSTAR energy: -113.0959682856
|
|||
|
Total CCSD energy: -113.0301727682
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1764972 | 4.80273 | 38736.663 | 91.92 |
|
|||
|
| ^1A1 | 2 | 0.2951476 | 8.03138 | 64777.413 | 91.48 |
|
|||
|
| ^1A1 | 3 | 0.4785209 | 13.02122 | 105023.192 | 91.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1249202 | 3.39925 | 27416.810 | 98.45 |
|
|||
|
| ^3A1 | 2 | 0.1517640 | 4.12971 | 33308.345 | 98.03 |
|
|||
|
| ^3A1 | 3 | 0.3783441 | 10.29527 | 83036.928 | 98.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2047606 | 5.57182 | 44939.762 | 93.97 |
|
|||
|
| ^1B1 | 2 | 0.3975386 | 10.81758 | 87249.644 | 82.43 |
|
|||
|
| ^1B1 | 3 | 0.4240189 | 11.53814 | 93061.386 | 76.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1519860 | 4.13575 | 33357.062 | 98.64 |
|
|||
|
| ^3B1 | 2 | 0.3353209 | 9.12455 | 73594.425 | 96.14 |
|
|||
|
| ^3B1 | 3 | 0.3748135 | 10.19919 | 82262.058 | 97.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2047606 | 5.57182 | 44939.762 | 93.97 |
|
|||
|
| ^1B2 | 2 | 0.3975386 | 10.81758 | 87249.644 | 82.43 |
|
|||
|
| ^1B2 | 3 | 0.4240189 | 11.53814 | 93061.386 | 76.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1519860 | 4.13575 | 33357.062 | 98.64 |
|
|||
|
| ^3B2 | 2 | 0.3353209 | 9.12455 | 73594.425 | 96.14 |
|
|||
|
| ^3B2 | 3 | 0.3748135 | 10.19919 | 82262.058 | 97.48 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.1733166 | 4.71618 | 38038.593 | 91.55 |
|
|||
|
| ^1A2 | 2 | 0.1764979 | 4.80275 | 38736.804 | 88.71 |
|
|||
|
| ^1A2 | 3 | 0.5317008 | 14.46831 | 116694.827 | 91.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.1517635 | 4.12969 | 33308.228 | 98.03 |
|
|||
|
| ^3A2 | 2 | 0.1672981 | 4.55241 | 36717.681 | 97.30 |
|
|||
|
| ^3A2 | 3 | 0.5010926 | 13.63542 | 109977.120 | 0.52 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.8536755431
|
|||
|
2 ^1A1 -112.7350251549
|
|||
|
3 ^1A1 -112.5516518908
|
|||
|
1 ^3A1 -112.9052525870
|
|||
|
2 ^3A1 -112.8784087792
|
|||
|
3 ^3A1 -112.6518286829
|
|||
|
1 ^1B1 -112.8254121439
|
|||
|
2 ^1B1 -112.6326341359
|
|||
|
3 ^1B1 -112.6061538898
|
|||
|
1 ^3B1 -112.8781868106
|
|||
|
2 ^3B1 -112.6948518901
|
|||
|
3 ^3B1 -112.6553592498
|
|||
|
1 ^1B2 -112.8254121439
|
|||
|
2 ^1B2 -112.6326341359
|
|||
|
3 ^1B2 -112.6061538898
|
|||
|
1 ^3B2 -112.8781868106
|
|||
|
2 ^3B2 -112.6948518901
|
|||
|
3 ^3B2 -112.6553592498
|
|||
|
1 ^1A2 -112.8568561825
|
|||
|
2 ^1A2 -112.8536749005
|
|||
|
3 ^1A2 -112.4984720096
|
|||
|
1 ^3A2 -112.8784093132
|
|||
|
2 ^3A2 -112.8628747045
|
|||
|
3 ^3A2 -112.5290801365
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -112.6069279196
|
|||
|
Total RSTAR energy: -113.0301727682
|
|||
|
Total CC3 energy: -113.0790763406
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1901418 | 5.17402 | 41731.306 | 88.50 |
|
|||
|
| ^1A1 | 2 | 0.2947719 | 8.02115 | 64694.964 | 80.84 |
|
|||
|
| ^1A1 | 3 | 0.4559199 | 12.40621 | 100062.858 | 70.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1448744 | 3.94223 | 31796.261 | 97.62 |
|
|||
|
| ^3A1 | 2 | 0.1691814 | 4.60366 | 37131.015 | 96.86 |
|
|||
|
| ^3A1 | 3 | 0.3711129 | 10.09850 | 81449.877 | 97.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2094792 | 5.70022 | 45975.360 | 91.56 |
|
|||
|
| ^1B1 | 2 | 0.3622076 | 9.85617 | 79495.387 | 38.30 |
|
|||
|
| ^1B1 | 3 | 0.4180767 | 11.37645 | 91757.235 | 79.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1566695 | 4.26319 | 34384.989 | 97.95 |
|
|||
|
| ^3B1 | 2 | 0.3178678 | 8.64962 | 69763.914 | 83.00 |
|
|||
|
| ^3B1 | 3 | 0.3678239 | 10.00900 | 80728.019 | 50.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2094792 | 5.70022 | 45975.360 | 91.56 |
|
|||
|
| ^1B2 | 2 | 0.3622076 | 9.85617 | 79495.387 | 38.30 |
|
|||
|
| ^1B2 | 3 | 0.4180767 | 11.37645 | 91757.235 | 79.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1566695 | 4.26319 | 34384.989 | 97.95 |
|
|||
|
| ^3B2 | 2 | 0.3178678 | 8.64962 | 69763.914 | 83.00 |
|
|||
|
| ^3B2 | 3 | 0.3678239 | 10.00900 | 80728.019 | 50.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.1868795 | 5.08525 | 41015.299 | 86.62 |
|
|||
|
| ^1A2 | 2 | 0.1901326 | 5.17377 | 41729.278 | 83.69 |
|
|||
|
| ^1A2 | 3 | 0.4508244 | 12.26756 | 98944.528 | 1.35 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.1691773 | 4.60355 | 37130.120 | 96.86 |
|
|||
|
| ^3A2 | 2 | 0.1818703 | 4.94894 | 39915.915 | 95.89 |
|
|||
|
| ^3A2 | 3 | 0.4066339 | 11.06507 | 89245.824 | 0.93 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -112.8889345188
|
|||
|
2 ^1A1 -112.7843043934
|
|||
|
3 ^1A1 -112.6231564099
|
|||
|
1 ^3A1 -112.9342019126
|
|||
|
2 ^3A1 -112.9098949882
|
|||
|
3 ^3A1 -112.7079633907
|
|||
|
1 ^1B1 -112.8695971841
|
|||
|
2 ^1B1 -112.7168687009
|
|||
|
3 ^1B1 -112.6609996130
|
|||
|
1 ^3B1 -112.9224068034
|
|||
|
2 ^3B1 -112.7612085576
|
|||
|
3 ^3B1 -112.7112524172
|
|||
|
1 ^1B2 -112.8695971841
|
|||
|
2 ^1B2 -112.7168687009
|
|||
|
3 ^1B2 -112.6609996130
|
|||
|
1 ^3B2 -112.9224068034
|
|||
|
2 ^3B2 -112.7612085576
|
|||
|
3 ^3B2 -112.7112524172
|
|||
|
1 ^1A2 -112.8921968849
|
|||
|
2 ^1A2 -112.8889437590
|
|||
|
3 ^1A2 -112.6282518935
|
|||
|
1 ^3A2 -112.9098990646
|
|||
|
2 ^3A2 -112.8972060503
|
|||
|
3 ^3A2 -112.6724424408
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 59089.289 14966.542
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:12:33 2020
|
|||
|
Host name : nazare014.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 16 hours 24 minutes 57 seconds
|
|||
|
Total wall time used in DALTON: 4 hours 9 minutes 29 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 20:12:33 2020
|
|||
|
Host name : nazare014.cluster
|