9495 lines
432 KiB
Plaintext
9495 lines
432 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 19:19:48 2020
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Host name : nazare086.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
|
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
|
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
|
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
|
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-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=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 2.700
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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SYMADD: Requested addition of symmetry
|
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|
--------------------------------------
|
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|
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Symmetry test threshold: 5.00E-06
|
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|
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@ The molecule is centered at center of mass and rotated
|
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@ so principal axes of inertia are along coordinate axes.
|
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|
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Symmetry class found: C(oo,v)
|
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|
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Symmetry Independent Centres
|
|||
|
----------------------------
|
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|
17 : 0.00000000 0.00000000 0.07563587 Isotope 1
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1 : 0.00000000 0.00000000 -2.62436413 Isotope 1
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|
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The following elements were found: X Y
|
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|
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|
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|
SYMGRP: Point group information
|
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|
-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
|||
|
@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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|
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* The point group was generated by:
|
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|
|||
|
Reflection in the yz-plane
|
|||
|
Reflection in the xz-plane
|
|||
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|
|||
|
* Group multiplication table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
E | E C2z Oxz Oyz
|
|||
|
C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
|||
|
Oyz | Oyz Oxz C2z E
|
|||
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|
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|
* Character table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
A1 | 1 1 1 1
|
|||
|
B1 | 1 -1 1 -1
|
|||
|
B2 | 1 -1 -1 1
|
|||
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A2 | 1 1 -1 -1
|
|||
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|
|||
|
* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
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B1 | B1 A1 A2 B2
|
|||
|
B2 | B2 A2 A1 B1
|
|||
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A2 | A2 B2 B1 A1
|
|||
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|
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|
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|
Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
H 1.007825
|
|||
|
Cl 34.968853
|
|||
|
|
|||
|
Total mass: 35.976678 amu
|
|||
|
Natural abundance: 75.759 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
|||
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|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
|||
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|
|||
|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
|||
|
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
|||
|
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 139 109
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.6243641256
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0756358744
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H z 3
|
|||
|
2 Cl z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 H x 1
|
|||
|
4 Cl x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 H y 2
|
|||
|
6 Cl y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
H Cl
|
|||
|
------ ------
|
|||
|
H : 0.000000
|
|||
|
Cl : 1.428778 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 1.428778
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 1.999748 0.000000 1.000000 0.000000
|
|||
|
IC 1.999748 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 252721.36 MHz ( 8.429877 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 6.296296296296 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 48 25 25 11
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H s 3
|
|||
|
4 H s 4
|
|||
|
5 H pz 7
|
|||
|
6 H pz 10
|
|||
|
7 H pz 13
|
|||
|
8 H dxx 14
|
|||
|
9 H dyy 17
|
|||
|
10 H dzz 19
|
|||
|
11 H dxx 20
|
|||
|
12 H dyy 23
|
|||
|
13 H dzz 25
|
|||
|
14 H fxxz 28
|
|||
|
15 H fyyz 33
|
|||
|
16 H fzzz 35
|
|||
|
17 Cl s 36
|
|||
|
18 Cl s 37
|
|||
|
19 Cl s 38
|
|||
|
20 Cl s 39
|
|||
|
21 Cl s 40
|
|||
|
22 Cl s 41
|
|||
|
23 Cl pz 44
|
|||
|
24 Cl pz 47
|
|||
|
25 Cl pz 50
|
|||
|
26 Cl pz 53
|
|||
|
27 Cl pz 56
|
|||
|
28 Cl dxx 57
|
|||
|
29 Cl dyy 60
|
|||
|
30 Cl dzz 62
|
|||
|
31 Cl dxx 63
|
|||
|
32 Cl dyy 66
|
|||
|
33 Cl dzz 68
|
|||
|
34 Cl dxx 69
|
|||
|
35 Cl dyy 72
|
|||
|
36 Cl dzz 74
|
|||
|
37 Cl fxxz 77
|
|||
|
38 Cl fyyz 82
|
|||
|
39 Cl fzzz 84
|
|||
|
40 Cl fxxz 87
|
|||
|
41 Cl fyyz 92
|
|||
|
42 Cl fzzz 94
|
|||
|
43 Cl g500 95
|
|||
|
44 Cl g500 98
|
|||
|
45 Cl g500 100
|
|||
|
46 Cl g500 105
|
|||
|
47 Cl g500 107
|
|||
|
48 Cl g500 109
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
49 H px 5
|
|||
|
50 H px 8
|
|||
|
51 H px 11
|
|||
|
52 H dxz 16
|
|||
|
53 H dxz 22
|
|||
|
54 H fxxx 26
|
|||
|
55 H fxyy 29
|
|||
|
56 H fxzz 31
|
|||
|
57 Cl px 42
|
|||
|
58 Cl px 45
|
|||
|
59 Cl px 48
|
|||
|
60 Cl px 51
|
|||
|
61 Cl px 54
|
|||
|
62 Cl dxz 59
|
|||
|
63 Cl dxz 65
|
|||
|
64 Cl dxz 71
|
|||
|
65 Cl fxxx 75
|
|||
|
66 Cl fxyy 78
|
|||
|
67 Cl fxzz 80
|
|||
|
68 Cl fxxx 85
|
|||
|
69 Cl fxyy 88
|
|||
|
70 Cl fxzz 90
|
|||
|
71 Cl g500 97
|
|||
|
72 Cl g500 102
|
|||
|
73 Cl g500 104
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
74 H py 6
|
|||
|
75 H py 9
|
|||
|
76 H py 12
|
|||
|
77 H dyz 18
|
|||
|
78 H dyz 24
|
|||
|
79 H fxxy 27
|
|||
|
80 H fyyy 32
|
|||
|
81 H fyzz 34
|
|||
|
82 Cl py 43
|
|||
|
83 Cl py 46
|
|||
|
84 Cl py 49
|
|||
|
85 Cl py 52
|
|||
|
86 Cl py 55
|
|||
|
87 Cl dyz 61
|
|||
|
88 Cl dyz 67
|
|||
|
89 Cl dyz 73
|
|||
|
90 Cl fxxy 76
|
|||
|
91 Cl fyyy 81
|
|||
|
92 Cl fyzz 83
|
|||
|
93 Cl fxxy 86
|
|||
|
94 Cl fyyy 91
|
|||
|
95 Cl fyzz 93
|
|||
|
96 Cl g500 99
|
|||
|
97 Cl g500 106
|
|||
|
98 Cl g500 108
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
99 H dxy 15
|
|||
|
100 H dxy 21
|
|||
|
101 H fxyz 30
|
|||
|
102 Cl dxy 58
|
|||
|
103 Cl dxy 64
|
|||
|
104 Cl dxy 70
|
|||
|
105 Cl fxyz 79
|
|||
|
106 Cl fxyz 89
|
|||
|
107 Cl g500 96
|
|||
|
108 Cl g500 101
|
|||
|
109 Cl g500 103
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z -1.33855426 -3.40226535 -11.34873562
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.13 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
|||
|
HERMIT - Megabytes written: 47.178
|
|||
|
|
|||
|
Time used in TWOINT is 2.02 seconds
|
|||
|
Total CPU time used in HERMIT: 2.36 seconds
|
|||
|
Total wall time used in HERMIT: 0.60 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 9 3 3 1
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-104.884298 -10.685800 -8.072590 -2.455972 -0.688900
|
|||
|
-0.296425 -0.222224 -0.149865 -0.020073
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-8.072200 -0.506400 -0.055556
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 4
|
|||
|
-0.055556
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:19:49 2020
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 109 | 48 25 25 11
|
|||
|
@ Number of basis functions 109 | 48 25 25 11
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 5 2 2 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.81 seconds
|
|||
|
WALL time used in FORMSUP is 0.23 seconds
|
|||
|
@ 1 -460.023055468 1.45D+00 -4.60D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.004024
|
|||
|
@ MULPOP H 0.11; Cl -0.11;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -460.092502178 2.72D-01 -6.94D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999488
|
|||
|
@ MULPOP H 0.18; Cl -0.18;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -460.097550587 8.10D-02 -5.05D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000740
|
|||
|
@ MULPOP H 0.18; Cl -0.18;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -460.098148034 2.33D-02 -5.97D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000376
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -460.098251064 6.23D-03 -1.03D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000417
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -460.098258947 1.43D-03 -7.88D-06 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000421
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -460.098259255 3.31D-04 -3.07D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000424
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -460.098259273 8.30D-05 -1.82D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000423
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -460.098259274 9.91D-06 -9.78D-10 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000424
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -460.098259274 9.86D-07 -9.72D-12 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -460.098259273837 9.86D-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 : 18
|
|||
|
Orbital occupations : 5 2 2 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -104.85490756 -10.57722849 -8.04405252 -1.09249172 -0.59231043
|
|||
|
0.07716875 0.24289916 0.25435431 0.38104044 0.51970736
|
|||
|
0.67594725 0.93931890 1.01972078 1.10019388 1.47735420
|
|||
|
1.48105937 1.50557888 1.51792000 2.13033674 2.24424896
|
|||
|
2.25437943 2.44462300 2.57445668 3.11454690 3.53621912
|
|||
|
|
|||
|
2 B1 -8.04266569 -0.47300223 0.30082580 0.42997718 0.76417248
|
|||
|
1.14056319 1.41918175 1.56056114 1.72294837 2.00157273
|
|||
|
2.31218853 2.85696138 3.91402598 4.00996441 4.26868491
|
|||
|
4.29775550 4.49894098 4.75028946 6.04035191 6.19533356
|
|||
|
7.50589957 8.62008083
|
|||
|
|
|||
|
3 B2 -8.04266569 -0.47300223 0.30082580 0.42997718 0.76417248
|
|||
|
1.14056319 1.41918175 1.56056114 1.72294837 2.00157273
|
|||
|
2.31218853 2.85696138 3.91402598 4.00996441 4.26868491
|
|||
|
4.29775550 4.49894098 4.75028946 6.04035191 6.19533356
|
|||
|
7.50589957 8.62008083
|
|||
|
|
|||
|
4 A2 0.51970736 1.47735420 1.50557888 2.25437943 3.94228015
|
|||
|
3.97744970 4.02020285 4.32753750 6.46056046 8.18267416
|
|||
|
8.71466046
|
|||
|
|
|||
|
E(LUMO) : 0.07716875 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.47300223 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.55017098 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 1.396 0.375
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -460.098259273837
|
|||
|
@ Nuclear repulsion: 6.296296296296
|
|||
|
@ Electronic energy: -466.394555570133
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000986210
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:19:49 2020
|
|||
|
Host name : nazare086.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 H :s -0.0000 0.0001 -0.0014 0.2848 0.6432 -0.5120 0.1639
|
|||
|
2 H :s 0.0000 -0.0002 0.0003 -0.0102 -0.0217 -0.0454 -0.2459
|
|||
|
3 H :s 0.0001 0.0001 0.0013 -0.0846 -0.0762 0.3932 1.9802
|
|||
|
4 H :s 0.0000 0.0001 0.0004 -0.0731 -0.1160 -1.7926 -1.2292
|
|||
|
5 H :pz -0.0001 -0.0003 -0.0002 0.0010 0.0052 -0.0444 -0.0433
|
|||
|
6 H :pz 0.0003 0.0011 0.0006 0.0155 0.0058 0.1837 0.1604
|
|||
|
7 H :pz 0.0000 0.0001 0.0003 0.0100 0.0198 -0.1340 -0.2045
|
|||
|
10 H :dzz 0.0000 0.0000 -0.0000 0.0011 0.0011 -0.0021 -0.0110
|
|||
|
11 H :dxx -0.0000 0.0000 -0.0001 0.0014 -0.0009 -0.0345 -0.1286
|
|||
|
12 H :dyy -0.0000 0.0000 -0.0001 0.0014 -0.0009 -0.0345 -0.1286
|
|||
|
13 H :dzz 0.0000 0.0001 0.0001 0.0038 0.0024 -0.0408 -0.1520
|
|||
|
14 H :fxxz -0.0000 -0.0001 -0.0001 -0.0006 0.0007 -0.0193 -0.0158
|
|||
|
15 H :fyyz -0.0000 -0.0001 -0.0001 -0.0006 0.0007 -0.0193 -0.0158
|
|||
|
16 H :fzzz -0.0000 -0.0001 -0.0000 -0.0003 0.0010 -0.0181 -0.0212
|
|||
|
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 0.0002 -0.0032
|
|||
|
18 Cl :s 0.0024 -1.0036 0.0015 -0.0027 -0.0083 0.0104 -0.0590
|
|||
|
19 Cl :s 0.0062 -0.0109 -0.0082 0.9449 -0.2577 0.2643 -0.1898
|
|||
|
20 Cl :s 0.0012 0.0095 -0.0007 0.0210 0.0303 -0.1155 1.0279
|
|||
|
21 Cl :s -0.0036 -0.0172 0.0007 -0.0387 -0.0173 -0.5300 -0.6756
|
|||
|
22 Cl :s -0.0015 0.0009 0.0020 -0.0281 -0.1703 2.2262 -2.1369
|
|||
|
23 Cl :pz -0.0027 -0.0052 0.9885 0.0050 0.0156 0.1296 -0.2229
|
|||
|
24 Cl :pz -0.0087 -0.0282 -0.0367 -0.0486 -0.7206 0.0178 -0.5849
|
|||
|
25 Cl :pz 0.0051 0.0180 0.0234 0.0038 -0.0048 -0.6063 1.1972
|
|||
|
26 Cl :pz 0.0052 0.0174 0.0247 -0.0085 -0.0169 0.9656 -2.2977
|
|||
|
27 Cl :pz 0.0020 0.0065 0.0077 0.0106 0.0497 -1.0365 0.9897
|
|||
|
30 Cl :dzz -0.0006 0.0003 -0.0009 0.0052 0.0221 -0.0227 0.0948
|
|||
|
31 Cl :dxx -0.0000 -0.0031 -0.0006 0.0042 0.0150 -0.0312 0.1628
|
|||
|
32 Cl :dyy -0.0000 -0.0031 -0.0006 0.0042 0.0150 -0.0312 0.1628
|
|||
|
33 Cl :dzz 0.0001 0.0043 0.0053 -0.0001 -0.0104 0.0040 0.0627
|
|||
|
34 Cl :dxx -0.0001 0.0012 0.0002 0.0048 0.0079 -0.1984 0.3701
|
|||
|
35 Cl :dyy -0.0001 0.0012 0.0002 0.0048 0.0079 -0.1984 0.3701
|
|||
|
36 Cl :dzz -0.0001 0.0009 -0.0000 0.0073 0.0373 -0.1460 0.5382
|
|||
|
37 Cl :fxxz -0.0002 -0.0010 -0.0016 0.0005 0.0020 -0.0037 0.0129
|
|||
|
38 Cl :fyyz -0.0002 -0.0010 -0.0016 0.0005 0.0020 -0.0037 0.0129
|
|||
|
40 Cl :fxxz -0.0001 -0.0005 -0.0009 0.0024 0.0059 -0.1298 0.2981
|
|||
|
41 Cl :fyyz -0.0001 -0.0005 -0.0009 0.0024 0.0059 -0.1298 0.2981
|
|||
|
42 Cl :fzzz -0.0001 -0.0004 -0.0009 0.0001 -0.0010 -0.1440 0.2752
|
|||
|
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0016 -0.0046 0.0201
|
|||
|
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0016 -0.0046 0.0201
|
|||
|
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0013 0.0042 -0.0052 0.0252
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 H :s 0.0718 -0.2481 0.0000 -0.3849 0.3328 -0.9644 -2.1243
|
|||
|
2 H :s 0.0560 0.0126 -0.0000 -0.1976 -0.0142 -0.0219 -1.3724
|
|||
|
3 H :s -0.6156 0.2153 0.0000 2.2003 1.8340 -3.8781 6.6546
|
|||
|
4 H :s 0.7766 3.1336 0.0000 -0.4845 -0.4222 -2.2191 0.2262
|
|||
|
5 H :pz -0.0378 0.1800 0.0000 -0.4980 0.0341 -0.4295 0.3110
|
|||
|
6 H :pz 0.1317 -0.6133 -0.0000 1.8257 -0.1343 1.5291 -1.1771
|
|||
|
7 H :pz -0.2404 0.7803 0.0000 -1.0603 1.2145 -4.2783 1.4268
|
|||
|
8 H :dxx 0.0003 0.0050 0.0007 -0.0065 0.0055 -0.0152 -0.0196
|
|||
|
9 H :dyy 0.0003 0.0050 -0.0007 -0.0065 0.0055 -0.0152 -0.0196
|
|||
|
10 H :dzz 0.0023 -0.0036 -0.0000 -0.0110 -0.0020 0.0139 -0.0361
|
|||
|
11 H :dxx 0.0227 0.0079 -0.0049 -0.1088 0.0046 0.0011 -0.5168
|
|||
|
12 H :dyy 0.0227 0.0079 0.0049 -0.1088 0.0046 0.0011 -0.5168
|
|||
|
13 H :dzz 0.0307 0.0298 -0.0000 -0.1232 0.0917 -0.3351 -0.4997
|
|||
|
14 H :fxxz -0.0146 0.0722 0.0008 -0.1784 0.0141 -0.1637 0.1168
|
|||
|
15 H :fyyz -0.0146 0.0722 -0.0008 -0.1784 0.0141 -0.1637 0.1168
|
|||
|
16 H :fzzz -0.0111 0.0604 0.0000 -0.1923 0.0172 -0.1731 0.1036
|
|||
|
17 Cl :s -0.0123 -0.0067 0.0000 -0.0034 0.0293 0.0121 -0.0038
|
|||
|
18 Cl :s -0.2066 -0.1168 -0.0000 -0.0623 0.5586 0.2399 -0.0735
|
|||
|
19 Cl :s -0.2937 -0.0878 -0.0000 -0.1901 2.0927 0.9752 -0.2107
|
|||
|
20 Cl :s 4.1583 2.7790 -0.0000 1.6520 -10.9165 -5.9703 1.5747
|
|||
|
21 Cl :s -1.8755 0.3328 0.0000 -1.0780 11.6940 6.2307 -2.3822
|
|||
|
22 Cl :s -10.9228 -12.0270 0.0000 -3.3319 14.2256 13.3880 -2.5744
|
|||
|
23 Cl :pz 0.3715 -0.7945 -0.0000 -0.4135 -0.3080 0.0985 -0.9556
|
|||
|
24 Cl :pz 1.5745 -3.2474 -0.0000 -1.4140 -0.7083 -0.1279 -3.0739
|
|||
|
25 Cl :pz -1.9590 3.6900 0.0000 2.1773 2.4327 -1.2887 5.5309
|
|||
|
26 Cl :pz 3.6608 -6.1834 0.0000 -4.2026 -4.6804 1.0500 -9.8195
|
|||
|
27 Cl :pz -1.1543 3.9506 0.0000 1.4112 0.7715 -2.3968 2.2551
|
|||
|
28 Cl :dxx 0.1178 0.0680 -0.0682 0.0871 -0.2905 -0.1430 0.0729
|
|||
|
29 Cl :dyy 0.1178 0.0680 0.0682 0.0871 -0.2905 -0.1430 0.0729
|
|||
|
30 Cl :dzz 0.1157 0.0846 0.0000 -0.0582 -0.2636 -0.0616 -0.0127
|
|||
|
31 Cl :dxx 0.5494 0.3952 -0.0528 0.2177 -1.4588 -0.8098 0.1455
|
|||
|
32 Cl :dyy 0.5494 0.3952 0.0528 0.2177 -1.4588 -0.8098 0.1455
|
|||
|
33 Cl :dzz 0.5723 0.3429 -0.0000 0.2155 -1.5081 -0.9651 0.3135
|
|||
|
34 Cl :dxx 1.8638 1.7270 -0.4865 0.9291 -3.4568 -2.5103 0.3485
|
|||
|
35 Cl :dyy 1.8638 1.7270 0.4865 0.9291 -3.4568 -2.5103 0.3485
|
|||
|
36 Cl :dzz 2.0049 1.2869 -0.0000 0.0758 -4.2925 -0.2475 0.2475
|
|||
|
37 Cl :fxxz -0.0174 0.0234 -0.0003 0.0158 0.0320 -0.0265 0.0475
|
|||
|
38 Cl :fyyz -0.0174 0.0234 0.0003 0.0158 0.0320 -0.0265 0.0475
|
|||
|
39 Cl :fzzz -0.0097 0.0077 -0.0000 0.0096 0.0210 -0.0061 0.0307
|
|||
|
40 Cl :fxxz -0.4763 0.8023 0.0054 0.5138 0.6850 -0.3554 1.3533
|
|||
|
41 Cl :fyyz -0.4763 0.8023 -0.0054 0.5138 0.6850 -0.3554 1.3533
|
|||
|
42 Cl :fzzz -0.4944 0.8670 0.0000 0.5417 0.7951 -0.6539 1.4519
|
|||
|
43 Cl :g500 0.0329 0.0165 0.0084 0.0120 -0.0832 -0.0357 0.0251
|
|||
|
44 Cl :g500 0.0658 0.0330 -0.0000 0.0239 -0.1663 -0.0714 0.0503
|
|||
|
45 Cl :g500 0.0620 0.0484 0.0070 0.0287 -0.1458 -0.0761 0.0056
|
|||
|
46 Cl :g500 0.0329 0.0165 -0.0084 0.0120 -0.0832 -0.0357 0.0251
|
|||
|
47 Cl :g500 0.0620 0.0484 -0.0070 0.0287 -0.1458 -0.0761 0.0056
|
|||
|
48 Cl :g500 0.0280 0.0295 0.0000 0.0140 -0.0735 -0.0060 -0.0036
|
|||
|
|
|||
|
Orbital 15
|
|||
|
11 H :dxx -0.0159
|
|||
|
12 H :dyy 0.0159
|
|||
|
28 Cl :dxx 0.4606
|
|||
|
29 Cl :dyy -0.4606
|
|||
|
31 Cl :dxx -0.8034
|
|||
|
32 Cl :dyy 0.8034
|
|||
|
34 Cl :dxx -0.5052
|
|||
|
35 Cl :dyy 0.5052
|
|||
|
40 Cl :fxxz 0.0394
|
|||
|
41 Cl :fyyz -0.0394
|
|||
|
43 Cl :g500 0.1491
|
|||
|
45 Cl :g500 0.1501
|
|||
|
46 Cl :g500 -0.1491
|
|||
|
47 Cl :g500 -0.1501
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :px -0.0000 -0.0051 0.0106 -0.4386 0.6940 -0.1080 0.6560
|
|||
|
2 H :px 0.0001 0.0061 -0.0384 1.5737 -2.5503 0.4259 -2.4903
|
|||
|
3 H :px 0.0001 -0.0224 0.0289 -0.9177 1.8624 -0.2296 0.3227
|
|||
|
4 H :dxz 0.0000 -0.0006 -0.0002 -0.0023 -0.0071 0.0004 0.0161
|
|||
|
5 H :dxz 0.0000 -0.0035 -0.0053 0.0055 0.0460 0.0082 -0.1210
|
|||
|
6 H :fxxx -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502
|
|||
|
7 H :fxyy -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502
|
|||
|
8 H :fxzz -0.0000 -0.0017 0.0067 -0.1657 0.2629 -0.0515 0.2617
|
|||
|
9 Cl :px 1.0007 0.0075 -1.2367 -0.0397 0.0085 3.3012 0.2188
|
|||
|
10 Cl :px -0.0014 -0.9482 -4.7512 -0.1002 -0.0351 10.5969 0.7579
|
|||
|
11 Cl :px -0.0024 -0.0263 5.3730 0.1765 -0.1926 -15.9432 -0.8741
|
|||
|
12 Cl :px -0.0011 0.0239 -8.5123 -0.2537 0.4902 26.3127 1.1598
|
|||
|
13 Cl :px -0.0000 -0.0339 3.2842 0.3746 -0.5605 -4.8456 -0.3339
|
|||
|
14 Cl :dxz -0.0029 0.0044 0.0021 0.1283 0.1131 -0.0295 0.7410
|
|||
|
15 Cl :dxz 0.0082 -0.0029 -0.0194 -0.0024 0.0658 0.0567 -1.3118
|
|||
|
16 Cl :dxz -0.0001 0.0084 -0.0340 0.5193 1.1427 -0.0537 -0.9701
|
|||
|
17 Cl :fxxx 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041
|
|||
|
18 Cl :fxyy 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041
|
|||
|
19 Cl :fxzz 0.0005 -0.0008 0.0150 -0.0091 0.0111 -0.0677 0.0129
|
|||
|
20 Cl :fxxx 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137
|
|||
|
21 Cl :fxyy 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137
|
|||
|
22 Cl :fxzz 0.0000 -0.0077 1.1500 0.0470 -0.1026 -3.6238 -0.3668
|
|||
|
23 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489
|
|||
|
24 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489
|
|||
|
25 Cl :g500 -0.0008 0.0008 0.0031 0.0059 -0.0106 -0.0092 0.2397
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :px 0.0000 0.6900 -2.1423 -0.2124 -0.0230
|
|||
|
2 H :px -0.0000 -2.6596 8.1651 0.8131 0.0511
|
|||
|
3 H :px 0.0000 1.4395 -1.5331 -0.2527 -1.2704
|
|||
|
4 H :dxz -0.0000 -0.0022 0.0192 0.0073 0.1549
|
|||
|
5 H :dxz -0.0000 0.0827 -0.1220 -0.0348 -1.6206
|
|||
|
6 H :fxxx -0.0009 0.2571 -0.8135 -0.0802 -0.0110
|
|||
|
7 H :fxyy 0.0027 0.2571 -0.8135 -0.0802 -0.0110
|
|||
|
8 H :fxzz 0.0000 0.2861 -0.7953 -0.0796 -0.0126
|
|||
|
9 Cl :px -0.0000 -0.1291 -0.2976 0.9921 0.1867
|
|||
|
10 Cl :px -0.0000 -0.3677 -1.0797 4.6199 0.6082
|
|||
|
11 Cl :px 0.0000 0.3326 1.7340 -11.3704 -0.1250
|
|||
|
12 Cl :px 0.0000 -0.0944 -3.3415 30.7975 -0.8149
|
|||
|
13 Cl :px 0.0000 -0.2166 0.7041 -2.6822 0.0250
|
|||
|
14 Cl :dxz -0.0000 -0.5243 0.1856 0.0334 -0.2795
|
|||
|
15 Cl :dxz 0.0000 0.8350 -0.2469 -0.0622 0.4539
|
|||
|
16 Cl :dxz 0.0000 1.1286 -0.1130 -0.0919 -1.0135
|
|||
|
17 Cl :fxxx 0.0216 -0.0161 0.0048 -0.1844 0.0266
|
|||
|
18 Cl :fxyy -0.0649 -0.0161 0.0048 -0.1844 0.0266
|
|||
|
19 Cl :fxzz -0.0000 0.0481 0.0516 -0.1787 -0.0717
|
|||
|
20 Cl :fxxx -0.2167 0.1613 0.5575 -4.1979 0.0209
|
|||
|
21 Cl :fxyy 0.6501 0.1613 0.5575 -4.1979 0.0209
|
|||
|
22 Cl :fxzz 0.0000 -0.6371 0.0644 -4.1753 0.8793
|
|||
|
23 Cl :g500 0.0007 -0.1684 0.0475 0.0114 -0.0693
|
|||
|
24 Cl :g500 -0.0022 -0.1684 0.0475 0.0114 -0.0693
|
|||
|
25 Cl :g500 -0.0000 -0.1611 0.0362 0.0097 -0.0458
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :py -0.0000 -0.0051 0.0106 -0.4386 0.6940 -0.1080 0.6560
|
|||
|
2 H :py 0.0001 0.0061 -0.0384 1.5737 -2.5503 0.4259 -2.4903
|
|||
|
3 H :py 0.0001 -0.0224 0.0289 -0.9177 1.8624 -0.2296 0.3227
|
|||
|
4 H :dyz 0.0000 -0.0006 -0.0002 -0.0023 -0.0071 0.0004 0.0161
|
|||
|
5 H :dyz 0.0000 -0.0035 -0.0053 0.0055 0.0460 0.0082 -0.1210
|
|||
|
6 H :fxxy -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502
|
|||
|
7 H :fyyy -0.0000 -0.0013 0.0034 -0.1635 0.2584 -0.0397 0.2502
|
|||
|
8 H :fyzz -0.0000 -0.0017 0.0067 -0.1657 0.2629 -0.0515 0.2617
|
|||
|
9 Cl :py 1.0007 0.0075 -1.2367 -0.0397 0.0085 3.3012 0.2188
|
|||
|
10 Cl :py -0.0014 -0.9482 -4.7512 -0.1002 -0.0351 10.5969 0.7579
|
|||
|
11 Cl :py -0.0024 -0.0263 5.3730 0.1765 -0.1926 -15.9432 -0.8741
|
|||
|
12 Cl :py -0.0011 0.0239 -8.5123 -0.2537 0.4902 26.3127 1.1598
|
|||
|
13 Cl :py -0.0000 -0.0339 3.2842 0.3746 -0.5605 -4.8456 -0.3339
|
|||
|
14 Cl :dyz -0.0029 0.0044 0.0021 0.1283 0.1131 -0.0295 0.7410
|
|||
|
15 Cl :dyz 0.0082 -0.0029 -0.0194 -0.0024 0.0658 0.0567 -1.3118
|
|||
|
16 Cl :dyz -0.0001 0.0084 -0.0340 0.5193 1.1427 -0.0537 -0.9701
|
|||
|
17 Cl :fxxy 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041
|
|||
|
18 Cl :fyyy 0.0003 0.0008 0.0171 0.0027 -0.0061 -0.0668 -0.0041
|
|||
|
19 Cl :fyzz 0.0005 -0.0008 0.0150 -0.0091 0.0111 -0.0677 0.0129
|
|||
|
20 Cl :fxxy 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137
|
|||
|
21 Cl :fyyy 0.0002 -0.0031 1.1476 0.0325 -0.0621 -3.6141 -0.1137
|
|||
|
22 Cl :fyzz 0.0000 -0.0077 1.1500 0.0470 -0.1026 -3.6238 -0.3668
|
|||
|
23 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489
|
|||
|
24 Cl :g500 -0.0008 0.0006 0.0031 -0.0004 -0.0149 -0.0086 0.2489
|
|||
|
25 Cl :g500 -0.0008 0.0008 0.0031 0.0059 -0.0106 -0.0092 0.2397
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :py 0.0000 0.6900 -2.1423 -0.2124 -0.0230
|
|||
|
2 H :py -0.0000 -2.6596 8.1651 0.8131 0.0511
|
|||
|
3 H :py 0.0000 1.4395 -1.5331 -0.2527 -1.2704
|
|||
|
4 H :dyz -0.0000 -0.0022 0.0192 0.0073 0.1549
|
|||
|
5 H :dyz 0.0000 0.0827 -0.1220 -0.0348 -1.6206
|
|||
|
6 H :fxxy 0.0027 0.2571 -0.8135 -0.0802 -0.0110
|
|||
|
7 H :fyyy -0.0009 0.2571 -0.8135 -0.0802 -0.0110
|
|||
|
8 H :fyzz 0.0000 0.2861 -0.7953 -0.0796 -0.0126
|
|||
|
9 Cl :py -0.0000 -0.1291 -0.2976 0.9921 0.1867
|
|||
|
10 Cl :py -0.0000 -0.3677 -1.0797 4.6199 0.6082
|
|||
|
11 Cl :py 0.0000 0.3326 1.7340 -11.3704 -0.1250
|
|||
|
12 Cl :py 0.0000 -0.0944 -3.3415 30.7975 -0.8149
|
|||
|
13 Cl :py 0.0000 -0.2166 0.7041 -2.6822 0.0250
|
|||
|
14 Cl :dyz -0.0000 -0.5243 0.1856 0.0334 -0.2795
|
|||
|
15 Cl :dyz 0.0000 0.8350 -0.2469 -0.0622 0.4539
|
|||
|
16 Cl :dyz 0.0000 1.1286 -0.1130 -0.0919 -1.0135
|
|||
|
17 Cl :fxxy -0.0649 -0.0161 0.0048 -0.1844 0.0266
|
|||
|
18 Cl :fyyy 0.0216 -0.0161 0.0048 -0.1844 0.0266
|
|||
|
19 Cl :fyzz -0.0000 0.0481 0.0516 -0.1787 -0.0717
|
|||
|
20 Cl :fxxy 0.6501 0.1613 0.5575 -4.1979 0.0209
|
|||
|
21 Cl :fyyy -0.2167 0.1613 0.5575 -4.1979 0.0209
|
|||
|
22 Cl :fyzz 0.0000 -0.6371 0.0644 -4.1753 0.8793
|
|||
|
23 Cl :g500 -0.0022 -0.1684 0.0475 0.0114 -0.0693
|
|||
|
24 Cl :g500 0.0007 -0.1684 0.0475 0.0114 -0.0693
|
|||
|
25 Cl :g500 -0.0000 -0.1611 0.0362 0.0097 -0.0458
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :dxy -0.0013 -0.0063 0.0358 -0.1384 -0.0000 0.0322 -0.0113
|
|||
|
2 H :dxy 0.0099 0.0319 -0.2423 1.1063 0.0000 -0.2322 0.1402
|
|||
|
3 H :fxyz -0.0016 -0.0076 0.0101 -0.0075 0.0000 0.1507 -0.0540
|
|||
|
4 Cl :dxy 0.1364 -0.9212 -0.0820 0.0306 0.0000 -0.2137 -0.3187
|
|||
|
5 Cl :dxy 0.1056 1.6068 0.1592 -0.0625 -0.0000 -1.2025 -2.1578
|
|||
|
6 Cl :dxy 0.9730 1.0105 0.1535 -0.2585 0.0000 -0.2616 -0.5604
|
|||
|
7 Cl :fxyz 0.0006 0.0121 -0.0941 -0.0323 0.0000 -0.2536 0.1787
|
|||
|
8 Cl :fxyz -0.0108 -0.0788 0.9594 0.5563 -0.0000 0.0853 -0.0576
|
|||
|
9 Cl :g500 -0.0168 -0.2981 -0.0294 0.0084 -0.2887 0.1213 0.4268
|
|||
|
10 Cl :g500 -0.0168 -0.2981 -0.0294 0.0084 0.2887 0.1213 0.4268
|
|||
|
11 Cl :g500 -0.0141 -0.3002 -0.0318 0.0599 0.0000 0.7341 0.0563
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 H :dxy 0.0051 0.0863 -1.2401
|
|||
|
2 H :dxy -0.2070 0.1460 0.6973
|
|||
|
3 H :fxyz 0.0074 1.0319 0.1289
|
|||
|
4 Cl :dxy 0.0118 0.1001 -0.1969
|
|||
|
5 Cl :dxy 0.0316 -0.1318 0.6898
|
|||
|
6 Cl :dxy 0.0567 -0.0217 -0.1096
|
|||
|
7 Cl :fxyz 1.2369 0.0008 -0.0525
|
|||
|
8 Cl :fxyz -0.7501 0.2153 0.1623
|
|||
|
9 Cl :g500 -0.0380 0.0418 -0.0575
|
|||
|
10 Cl :g500 -0.0380 0.0418 -0.0575
|
|||
|
11 Cl :g500 0.1713 -0.2635 -0.1313
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 1.46 seconds
|
|||
|
Total wall time used in SIRIUS : 0.39 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:19:49 2020
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -460.4548534485943492
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -460.4548131710012626
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -460.4561881562774488
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -460.4563072242435737
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -460.4562629536920326
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -460.4562649231609726
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -460.4562663097801760
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -460.4562658751299864
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -460.4562658389597800
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -460.4562658576335252
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -460.4562658604162380
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -460.456265860416
|
|||
|
Final 2-norm of the CC vector function: 1.11604924D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0982592738
|
|||
|
|
|||
|
Total MP2 energy: -460.4548534486
|
|||
|
|
|||
|
Total CC2 energy: -460.4562658604
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 108415
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4176534987 11.3649298208
|
|||
|
2 0.5068723642 13.7926986467
|
|||
|
3 0.5476093396 14.9012081365
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.038612361678759
|
|||
|
@@ 1 2 -459.949393496250366
|
|||
|
@@ 1 3 -459.908656520828060
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9046 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0954 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5952
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.924935 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | 15181 | 0.035408 |
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.045459 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.043490 |
|
|||
|
| 2 1 2 1 | 2 1 2 4 | 240 130 | 28810 | 0.036436 |
|
|||
|
| 3 1 3 1 | 2 1 2 4 | 286 130 | 40885 | 0.036436 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9292
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196880
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035187
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7927 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2267 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7733 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.681910 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.681910 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047224 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047224 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197207
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9012 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3647 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6353 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1486
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.241338 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.466067 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.424993 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.456048 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.197198 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.456048 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.197198 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.043049 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.043049 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.051523 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9778
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196331
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038133
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3055850735 8.3153928432
|
|||
|
2 0.4731208412 12.8742729885
|
|||
|
3 0.4931094720 13.4181913003
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.150680786938210
|
|||
|
@@ 1 2 -459.983145019184008
|
|||
|
@@ 1 3 -459.963156388411335
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.3154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4008 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1674 % / 0.4317 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.8802
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.881398 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.357696 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.261076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.017674 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199400
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015481
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2477 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2915 % / 0.4608 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4859
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.659686 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.205383 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.659686 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.205383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028484 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017347
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0955 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2445 % / 0.6600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4673
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.671309 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.671309 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199093
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019021
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.159
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.160
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.161
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2530935128 6.8870248187
|
|||
|
2 0.4272881559 11.6271021785
|
|||
|
3 0.4716166685 12.8333423661
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.203172347585962
|
|||
|
@@ 2 2 -460.028977704520116
|
|||
|
@@ 2 3 -459.984649191926735
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.927412 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.238929 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.196292 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.074201 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.039927 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.047986 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.039026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196172
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2465 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.228843 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.858026 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.388402 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.044184 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.055256 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.065336 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196211
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8333 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5362 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4638 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2792
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.380122 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.896068 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.069072 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051596 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196506
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037222
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.159
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.160
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.161
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2316075716 6.3023626181
|
|||
|
2 0.4082970154 11.1103269576
|
|||
|
3 0.4627500019 12.5920680958
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.224658288767330
|
|||
|
@@ 2 2 -460.047968845024116
|
|||
|
@@ 2 3 -459.993515858483136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0007 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2270 % / 0.7723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.921154 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.286989 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.222208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.031066 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025055 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9405 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3058 % / 0.7537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.259317 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.829168 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.444681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020837 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.025232 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.025156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198938
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5921 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8868 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3190 % / 0.7942 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.425174 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.881219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.027908 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.021334 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025148 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198884
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021102
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.181
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.182
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.183
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2530935128 6.8870248187
|
|||
|
2 0.4272881559 11.6271021785
|
|||
|
3 0.4716166685 12.8333423661
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.203172347585962
|
|||
|
@@ 3 2 -460.028977704520116
|
|||
|
@@ 3 3 -459.984649191926735
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.8870 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2084 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7916 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0373
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.927412 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.238929 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.196292 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.047986 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.074201 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.039927 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.039026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196172
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038944
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.6271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2465 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0638
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.228843 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.858026 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.388402 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.044184 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.065336 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.055256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9740
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196211
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038748
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8333 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.5362 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.4638 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2792
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.380122 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.896068 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051596 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.069072 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9772
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196506
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037222
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.181
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.182
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.183
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2316075716 6.3023626181
|
|||
|
2 0.4082970154 11.1103269576
|
|||
|
3 0.4627500019 12.5920680958
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.224658288767273
|
|||
|
@@ 3 2 -460.047968845024116
|
|||
|
@@ 3 3 -459.993515858483136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.3024 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0007 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2270 % / 0.7723 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9534
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.921154 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.286989 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.222208 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025055 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.031066 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9909
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198998
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019993
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9405 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3058 % / 0.7537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6635
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.259317 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.829168 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.444681 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020837 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.025232 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.025156 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198938
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020587
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5921 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8868 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3190 % / 0.7942 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4249
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.425174 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.881219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.021334 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025148 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.027908 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9794
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198884
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021102
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 79
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5068723042 13.7926970137
|
|||
|
2 0.5095402419 13.8652952917
|
|||
|
3 0.5503575939 14.9759919415
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.949393556263203
|
|||
|
@@ 4 2 -459.946725618557309
|
|||
|
@@ 4 3 -459.905908266478718
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7927 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7332 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2668 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4416
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.680175 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.680179 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050302 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043902 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043902 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050302 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9665
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196706
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8653 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8846 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1154 %
|
|||
|
|
|||
|
||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 3 | 1 2 | 125 | | -0.673758 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.673765 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.041234 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.041234 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.041233 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.041233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9564
|
|||
|
|
|||
|
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 : 14.9760 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0604 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9396 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7461
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.669504 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.669519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008432 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | 15481 | -0.007380 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008432 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010274 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008648 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | 20809 | 0.007380 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010273 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008648 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.009532 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.011985 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.027935 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.011247 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.012025 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.027934 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.012025 |
|
|||
|
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | -0.014811 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.014811 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.007907 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.027934 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.012024 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.014811 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.009532 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.007907 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.011985 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.027934 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.011247 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.012024 |
|
|||
|
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | -0.014811 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.013604 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.010238 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007197 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007198 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.013604 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.013604 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.013604 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.010238 |
|
|||
|
| 1 1 3 2 | 33 27 1 2 | 170 185 | 41202 | -0.007198 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.010238 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.010238 |
|
|||
|
| 1 1 3 2 | 26 34 1 2 | 163 192 | 42756 | 0.007197 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008417 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.007983 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.024485 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.012495 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012614 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.016997 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008877 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.009372 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | -0.008417 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.020394 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.012495 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.010781 |
|
|||
|
| 4 1 1 1 | 2 41 1 4 | 2 170 | 74574 | 0.007853 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.011920 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008470 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.008776 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.011654 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.009194 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.014655 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007497 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.011741 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.029705 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.009733 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014746 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.011654 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.007397 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007307 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | -0.007096 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.008478 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.014655 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007497 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008417 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.011741 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.012403 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.007646 |
|
|||
|
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.007690 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.007860 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014655 |
|
|||
|
| 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | -0.007383 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007497 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.020542 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.009733 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012588 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.011654 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.007746 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.011654 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.007983 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.011741 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.011741 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.024484 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.012494 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012614 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.016997 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008877 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.009372 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | -0.008416 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014745 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.011654 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.007397 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.020394 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.012495 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.010780 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.007746 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.011654 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.011654 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.009194 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.020542 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.009733 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007307 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | 0.007096 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.008478 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.012403 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.007646 |
|
|||
|
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.007690 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.007859 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014655 |
|
|||
|
| 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | 0.007382 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007497 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012588 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.011654 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.029705 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.009733 |
|
|||
|
| 2 3 3 3 | 12 4 1 1 | 113 265 | 88650 | -0.007852 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.011920 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008470 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.008776 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197038
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006858
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.125
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 79
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.126
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4931087157 13.4181707211
|
|||
|
2 0.5108637372 13.9013094312
|
|||
|
3 0.5279310997 14.3657359902
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.963157144683919
|
|||
|
@@ 4 2 -459.945402123241252
|
|||
|
@@ 4 3 -459.928334760719508
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4182 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0955 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2445 % / 0.6600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4672
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.671306 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.671307 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019065 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9498
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199093
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9013 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9619 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2581 % / 0.7800 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7636
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.683101 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.683099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024177 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024177 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9667
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3657 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2065 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2074 % / 0.5862 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1811
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.663055 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.663063 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004044 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004011 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004044 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004991 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004181 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004011 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004991 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004180 |
|
|||
|
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.003626 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004222 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008457 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.005024 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005748 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.012973 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005822 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.004156 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.004749 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006729 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.004014 |
|
|||
|
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.003626 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005748 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.012973 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005822 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006729 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.004156 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.004013 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004221 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008457 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.004749 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.005023 |
|
|||
|
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | 0.004718 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004519 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.007137 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.003654 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.006505 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.007137 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.004101 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.003653 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005038 |
|
|||
|
| 1 1 3 2 | 33 27 1 2 | 170 185 | (-) 41202 | 0.003570 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004519 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005617 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005038 |
|
|||
|
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | 0.004318 |
|
|||
|
| 1 1 3 2 | 26 34 1 2 | 163 192 | (-) 42756 | -0.003570 |
|
|||
|
| 1 1 3 2 | 27 34 1 2 | 164 192 | (+) 42757 | -0.003626 |
|
|||
|
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | 0.004718 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004330 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.012697 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.011206 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007148 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005727 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006019 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007619 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.007931 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | -0.003606 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004309 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.004487 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.004120 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.005510 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.009280 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | 0.003867 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.005692 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.004911 |
|
|||
|
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | 0.003871 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.004457 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.003983 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.003739 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006112 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014030 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | (-) 74222 | 0.003736 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006588 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004150 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003573 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003661 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004112 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005452 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007388 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.005902 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.003679 |
|
|||
|
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.003691 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.003715 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006259 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007190 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.003699 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.009875 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.003972 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.003729 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004174 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006065 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005739 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004331 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005449 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006108 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.012699 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.011208 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007147 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005727 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006019 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007619 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.007930 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | -0.003606 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004309 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.004487 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.004120 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006587 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004150 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.005508 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.009277 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | 0.003866 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.005691 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.004911 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007388 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.009875 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.003973 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003573 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003661 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004112 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.005901 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.003679 |
|
|||
|
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.003691 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.003715 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006259 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007189 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.003699 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006065 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005739 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014031 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | (-) 88390 | 0.003736 |
|
|||
|
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | 0.003871 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.003728 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.004455 |
|
|||
|
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004174 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.003983 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.003738 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9403
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199205
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003563
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.4562658604162380
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -460.4653300873401349
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -460.4704898197230705
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -460.4704655592208837
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -460.4704424934468534
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -460.4704572751596174
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -460.4704580242669181
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -460.4704575259136163
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -460.4704577413583593
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -460.4704577143367601
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -460.4704576939773801
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -460.4704576930865869
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -460.470457693087
|
|||
|
Final 2-norm of the CC vector function: 2.16476829D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0982592738
|
|||
|
|
|||
|
Total RSTAR energy: -460.4562658604
|
|||
|
|
|||
|
Total CCSD energy: -460.4704576931
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 108415
|
|||
|
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 0.4151826004 11.2976932573
|
|||
|
2 0.5037797503 13.7085443436
|
|||
|
3 0.5459720729 14.8566558445
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.055275092666420
|
|||
|
@@ 1 2 -459.966677942751346
|
|||
|
@@ 1 3 -459.924485620153064
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2977 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5087 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4913 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6114
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.912044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.062753 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.051648 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.047142 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9169
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195457
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042386
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2905 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7095 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0949
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.676889 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.676889 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.051486 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.051486 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196255
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8567 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2463 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4762
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.240951 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.505003 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.445863 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.412104 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.208991 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.412104 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.208991 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | 15008 | -0.011974 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | 15181 | 0.016001 |
|
|||
|
| 1 1 1 1 | 4 1 5 4 | 176 130 | 15530 | -0.012891 |
|
|||
|
| 1 1 1 1 | 2 2 5 4 | 174 131 | 15182 | 0.031548 |
|
|||
|
| 1 1 1 1 | 3 2 5 4 | 175 131 | 15356 | 0.015855 |
|
|||
|
| 1 1 1 1 | 6 2 5 4 | 178 131 | 15884 | -0.013989 |
|
|||
|
| 1 1 1 1 | 2 3 5 4 | 174 132 | 15183 | 0.025806 |
|
|||
|
| 1 1 1 1 | 3 3 5 4 | 175 132 | 15357 | 0.015543 |
|
|||
|
| 1 1 1 1 | 2 6 5 4 | 174 135 | 15186 | -0.012625 |
|
|||
|
| 1 1 1 1 | 3 6 5 4 | 175 135 | 15360 | -0.009128 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.036106 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.030154 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | 0.016456 |
|
|||
|
| 1 1 1 1 | 7 1 5 5 | 179 173 | 16104 | -0.009410 |
|
|||
|
| 1 1 1 1 | 8 1 5 5 | 180 173 | 16283 | -0.012400 |
|
|||
|
| 1 1 1 1 | 9 1 5 5 | 181 173 | 16463 | -0.020577 |
|
|||
|
| 1 1 1 1 | 11 1 5 5 | 183 173 | 16826 | -0.013892 |
|
|||
|
| 1 1 1 1 | 3 2 5 5 | 175 174 | 15399 | 0.012059 |
|
|||
|
| 1 1 1 1 | 4 2 5 5 | 176 174 | 15574 | 0.015207 |
|
|||
|
| 1 1 1 1 | 6 2 5 5 | 178 174 | 15927 | -0.011340 |
|
|||
|
| 1 1 1 1 | 3 3 5 5 | 175 175 | 15400 | -0.013578 |
|
|||
|
| 1 1 1 1 | 6 3 5 5 | 178 175 | 15928 | -0.009125 |
|
|||
|
| 1 1 1 1 | 9 3 5 5 | 181 175 | 16465 | -0.013429 |
|
|||
|
| 1 1 1 1 | 6 4 5 5 | 178 176 | 15929 | 0.014719 |
|
|||
|
| 2 1 2 1 | 1 1 2 4 | 239 130 | 28571 | 0.010105 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | 28811 | 0.023593 |
|
|||
|
| 2 1 2 1 | 3 2 2 4 | 241 131 | 29051 | 0.009789 |
|
|||
|
| 2 1 2 1 | 5 2 2 4 | 243 131 | 29534 | 0.011904 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | 28812 | 0.015810 |
|
|||
|
| 2 1 2 1 | 5 3 2 4 | 243 132 | 29535 | 0.011321 |
|
|||
|
| 2 1 2 1 | 1 4 2 4 | 239 133 | 28574 | 0.009634 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.041290 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.019894 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 239 174 | 28615 | 0.018997 |
|
|||
|
| 2 1 2 1 | 3 2 2 5 | 241 174 | 29094 | -0.013384 |
|
|||
|
| 2 1 2 1 | 4 2 2 5 | 242 174 | 29335 | 0.010967 |
|
|||
|
| 2 1 2 1 | 7 2 2 5 | 245 174 | 30064 | 0.009073 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | 28855 | 0.013516 |
|
|||
|
| 2 1 2 1 | 4 3 2 5 | 242 175 | 29336 | 0.013080 |
|
|||
|
| 2 1 2 1 | 1 4 2 5 | 239 176 | 28617 | 0.015780 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | 28856 | -0.014485 |
|
|||
|
| 3 1 3 1 | 1 1 2 4 | 285 130 | 40600 | 0.010105 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | 40886 | 0.023593 |
|
|||
|
| 3 1 3 1 | 3 2 2 4 | 287 131 | 41172 | 0.009789 |
|
|||
|
| 3 1 3 1 | 5 2 2 4 | 289 131 | 41747 | 0.011904 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | 40887 | 0.015810 |
|
|||
|
| 3 1 3 1 | 5 3 2 4 | 289 132 | 41748 | 0.011321 |
|
|||
|
| 3 1 3 1 | 1 4 2 4 | 285 133 | 40603 | 0.009634 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.041290 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.019894 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 285 174 | 40644 | 0.018997 |
|
|||
|
| 3 1 3 1 | 3 2 2 5 | 287 174 | 41215 | -0.013384 |
|
|||
|
| 3 1 3 1 | 4 2 2 5 | 288 174 | 41502 | 0.010967 |
|
|||
|
| 3 1 3 1 | 7 2 2 5 | 291 174 | 42369 | 0.009073 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | 40930 | 0.013516 |
|
|||
|
| 3 1 3 1 | 4 3 2 5 | 288 175 | 41503 | 0.013080 |
|
|||
|
| 3 1 3 1 | 1 4 2 5 | 285 176 | 40646 | 0.015780 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | 40931 | -0.014485 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.030288 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | 28919 | -0.008750 |
|
|||
|
| 2 2 2 2 | 4 1 2 2 | 242 239 | 29400 | 0.010423 |
|
|||
|
| 2 2 2 2 | 3 2 2 2 | 241 240 | 29160 | -0.010442 |
|
|||
|
| 2 2 2 2 | 7 2 2 2 | 245 240 | 30130 | 0.009204 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.042599 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.030288 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | 41040 | -0.008750 |
|
|||
|
| 3 3 3 3 | 4 1 2 2 | 288 285 | 41613 | 0.010423 |
|
|||
|
| 3 3 3 3 | 3 2 2 2 | 287 286 | 41327 | -0.010442 |
|
|||
|
| 3 3 3 3 | 7 2 2 2 | 291 286 | 42481 | 0.009204 |
|
|||
|
| 2 2 1 1 | 2 1 5 4 | 94 70 | 51719 | 0.014299 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | 51720 | -0.008767 |
|
|||
|
| 2 2 1 1 | 2 1 5 5 | 94 93 | 51742 | -0.018638 |
|
|||
|
| 1 2 2 1 | 2 1 2 4 | 160 70 | 60068 | -0.009008 |
|
|||
|
| 1 2 2 1 | 5 1 2 4 | 163 70 | 60551 | -0.014720 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | 60069 | 0.013035 |
|
|||
|
| 1 2 2 1 | 3 2 2 4 | 161 71 | 60229 | 0.009578 |
|
|||
|
| 1 2 2 1 | 1 1 2 5 | 159 93 | 59932 | 0.012256 |
|
|||
|
| 1 2 2 1 | 2 1 2 5 | 160 93 | 60091 | 0.012907 |
|
|||
|
| 1 2 2 1 | 3 1 2 5 | 161 93 | 60251 | 0.010110 |
|
|||
|
| 1 2 2 1 | 4 1 2 5 | 162 93 | 60412 | 0.009986 |
|
|||
|
| 1 2 2 1 | 5 1 2 5 | 163 93 | 60574 | 0.018144 |
|
|||
|
| 1 2 2 1 | 6 1 2 5 | 164 93 | 60737 | -0.009024 |
|
|||
|
| 1 2 2 1 | 1 2 2 5 | 159 94 | 59933 | -0.015837 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 160 94 | 60092 | -0.008731 |
|
|||
|
| 1 2 2 1 | 2 3 2 5 | 160 95 | 60093 | -0.011721 |
|
|||
|
| 1 2 2 1 | 3 3 2 5 | 161 95 | 60253 | -0.010753 |
|
|||
|
| 4 2 3 1 | 1 1 2 4 | 213 70 | 69926 | 0.014720 |
|
|||
|
| 4 2 3 1 | 1 1 2 5 | 213 93 | 69949 | -0.018144 |
|
|||
|
| 1 1 2 2 | 2 1 2 2 | 160 159 | 60157 | 0.016710 |
|
|||
|
| 1 1 2 2 | 5 1 2 2 | 163 159 | 60640 | 0.015905 |
|
|||
|
| 1 1 2 2 | 6 1 2 2 | 164 159 | 60803 | -0.010711 |
|
|||
|
| 1 1 2 2 | 4 2 2 2 | 162 160 | 60479 | 0.013544 |
|
|||
|
| 1 1 2 2 | 5 2 2 2 | 163 160 | 60641 | 0.012869 |
|
|||
|
| 1 1 2 2 | 4 3 2 2 | 162 161 | 60480 | 0.008790 |
|
|||
|
| 1 1 2 2 | 5 3 2 2 | 163 161 | 60642 | 0.020748 |
|
|||
|
| 1 1 2 2 | 6 3 2 2 | 164 161 | 60805 | -0.009007 |
|
|||
|
| 1 1 2 2 | 10 5 2 2 | 168 163 | 61469 | 0.009855 |
|
|||
|
| 4 1 3 2 | 1 1 2 2 | 213 159 | 70015 | -0.015905 |
|
|||
|
| 4 1 3 2 | 1 2 2 2 | 213 160 | 70016 | -0.012869 |
|
|||
|
| 4 1 3 2 | 1 3 2 2 | 213 161 | 70017 | -0.020748 |
|
|||
|
| 4 4 3 3 | 2 1 2 2 | 214 213 | 70282 | 0.009855 |
|
|||
|
| 3 3 1 1 | 2 1 5 4 | 94 70 | 76695 | 0.014299 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | 76696 | -0.008767 |
|
|||
|
| 3 3 1 1 | 2 1 5 5 | 94 93 | 76718 | -0.018638 |
|
|||
|
| 4 3 2 1 | 1 1 2 4 | 127 70 | 80325 | 0.014720 |
|
|||
|
| 4 3 2 1 | 1 1 2 5 | 127 93 | 80348 | -0.018144 |
|
|||
|
| 1 3 3 1 | 2 1 2 4 | 182 70 | 88795 | -0.009008 |
|
|||
|
| 1 3 3 1 | 5 1 2 4 | 185 70 | 89344 | 0.014720 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | 88796 | 0.013035 |
|
|||
|
| 1 3 3 1 | 3 2 2 4 | 183 71 | 88978 | 0.009578 |
|
|||
|
| 1 3 3 1 | 1 1 2 5 | 181 93 | 88637 | 0.012256 |
|
|||
|
| 1 3 3 1 | 2 1 2 5 | 182 93 | 88818 | 0.012907 |
|
|||
|
| 1 3 3 1 | 3 1 2 5 | 183 93 | 89000 | 0.010110 |
|
|||
|
| 1 3 3 1 | 4 1 2 5 | 184 93 | 89183 | 0.009986 |
|
|||
|
| 1 3 3 1 | 5 1 2 5 | 185 93 | 89367 | -0.018144 |
|
|||
|
| 1 3 3 1 | 6 1 2 5 | 186 93 | 89552 | -0.009024 |
|
|||
|
| 1 3 3 1 | 1 2 2 5 | 181 94 | 88638 | -0.015837 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 182 94 | 88819 | -0.008731 |
|
|||
|
| 1 3 3 1 | 2 3 2 5 | 182 95 | 88820 | -0.011721 |
|
|||
|
| 1 3 3 1 | 3 3 2 5 | 183 95 | 89002 | -0.010753 |
|
|||
|
| 4 4 2 2 | 2 1 2 2 | 128 127 | 80509 | 0.009855 |
|
|||
|
| 1 4 3 2 | 1 1 2 2 | 181 127 | 88671 | -0.015905 |
|
|||
|
| 1 4 3 2 | 2 1 2 2 | 182 127 | 88852 | -0.012869 |
|
|||
|
| 1 4 3 2 | 3 1 2 2 | 183 127 | 89034 | -0.020748 |
|
|||
|
| 1 1 3 3 | 2 1 2 2 | 182 181 | 88906 | 0.016710 |
|
|||
|
| 1 1 3 3 | 5 1 2 2 | 185 181 | 89455 | -0.015905 |
|
|||
|
| 1 1 3 3 | 6 1 2 2 | 186 181 | 89640 | -0.010711 |
|
|||
|
| 1 1 3 3 | 4 2 2 2 | 184 182 | 89272 | 0.013544 |
|
|||
|
| 1 1 3 3 | 5 2 2 2 | 185 182 | 89456 | -0.012869 |
|
|||
|
| 1 1 3 3 | 4 3 2 2 | 184 183 | 89273 | 0.008790 |
|
|||
|
| 1 1 3 3 | 5 3 2 2 | 185 183 | 89457 | -0.020748 |
|
|||
|
| 1 1 3 3 | 6 3 2 2 | 186 183 | 89642 | -0.009007 |
|
|||
|
| 1 1 3 3 | 10 5 2 2 | 190 185 | 90394 | 0.009855 |
|
|||
|
| 2 3 3 2 | 1 1 2 2 | 125 79 | 105059 | 0.009457 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195188
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008721
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
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 0.3031145816 8.2481673383
|
|||
|
2 0.4710756558 12.8186206614
|
|||
|
3 0.4906290236 13.3506948661
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.167343111533341
|
|||
|
@@ 1 2 -459.999382037307271
|
|||
|
@@ 1 3 -459.979828669472568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2008 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1697 % / 0.6295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1411
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.878789 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.360416 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.263045 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021159 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9858
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199199
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017880
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8186 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0772 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3040 % / 0.6188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3618
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.651155 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.229505 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.651155 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.229505 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.029099 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019212
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3507 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2189 % / 0.8761 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5039
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.666622 |
|
|||
|
| 2 2 | 2 2 | 240 | | 0.207661 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.666622 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.207661 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036564 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9881
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020928
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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 0.2488414715 6.7713208893
|
|||
|
2 0.4254300978 11.5765418461
|
|||
|
3 0.4704311041 12.8010815169
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.221616221553347
|
|||
|
@@ 2 2 -460.045027595272074
|
|||
|
@@ 2 3 -460.000026589025310
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7713 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1697 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8303 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.911554 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.252325 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.200825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.051025 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.103032 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.051845 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.053859 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.050422 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194082
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2721 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4890
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.246231 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.834460 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.414779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.061826 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.066370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195215
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7841 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2159 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.402584 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.879600 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.072613 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.050280 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195739
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041065
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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 0.2288151879 6.2263779906
|
|||
|
2 0.4067072691 11.0670677600
|
|||
|
3 0.4619008805 12.5689623271
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.241642505200389
|
|||
|
@@ 2 2 -460.063750424002592
|
|||
|
@@ 2 3 -460.008556812552854
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2264 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6200 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1871 % / 1.1929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4537
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.914542 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.297775 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.226445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.043453 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.024324 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.025241 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.026695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198615
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7774 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2601 % / 0.9625 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9887
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.268156 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.812184 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.467370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.030423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198774
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7524 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2656 % / 0.9820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.444390 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.868156 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.023595 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.029709 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025410 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198748
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022339
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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 0.2488414715 6.7713208893
|
|||
|
2 0.4254300978 11.5765418461
|
|||
|
3 0.4704311041 12.8010815169
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.221616221553063
|
|||
|
@@ 3 2 -460.045027595271961
|
|||
|
@@ 3 3 -460.000026589025197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7713 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.1697 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.8303 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0189
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.911554 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.252325 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.200825 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.051025 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.050422 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.103032 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.051845 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.053859 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9779
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194082
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048292
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5765 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2721 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7279 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4890
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.246231 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.834460 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.414779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.066370 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.061826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195215
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043487
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.8011 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7841 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2159 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7665
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.402584 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.879600 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.050280 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.072613 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195739
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041065
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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 0.2288151879 6.2263779907
|
|||
|
2 0.4067072691 11.0670677600
|
|||
|
3 0.4619008805 12.5689623271
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.241642505200218
|
|||
|
@@ 3 2 -460.063750424002421
|
|||
|
@@ 3 3 -460.008556812552683
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.2264 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6200 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1871 % / 1.1929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4537
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.914542 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.297775 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.226445 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.026695 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.043453 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.024324 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.025241 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9900
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198615
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023495
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0671 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7774 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2601 % / 0.9625 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9887
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.268156 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.812184 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.467370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.030423 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9751
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198774
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022114
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5690 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7524 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2656 % / 0.9820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.444390 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.868156 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.023595 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025410 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.029709 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9764
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198748
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022339
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
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 0.5037795631 13.7085392479
|
|||
|
2 0.5062377527 13.7754299892
|
|||
|
3 0.5451324836 14.8338094566
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.966678130013577
|
|||
|
@@ 4 2 -459.964219940427483
|
|||
|
@@ 4 3 -459.925325209484413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7140 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2860 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7257
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.674860 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.674860 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.056469 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.046194 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.046194 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.056469 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9600
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195667
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041405
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7754 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8912 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1088 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8309
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.667302 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.667302 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.043146 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043146 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.043146 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.043146 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9476
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195848
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040540
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8338 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8257 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1743 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7913
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.661283 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.661280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008307 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008307 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009893 |
|
|||
|
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | -0.008176 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010371 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009893 |
|
|||
|
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | 0.008176 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010371 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.012929 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.014115 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.033023 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.014256 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015860 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.033023 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015860 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.008507 |
|
|||
|
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | -0.017778 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.008507 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017778 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.010601 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.033023 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.008507 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015860 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017778 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.012929 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.010601 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.014115 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.033023 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.008507 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.014256 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015860 |
|
|||
|
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | -0.017778 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.022327 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.010123 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.011319 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.011196 |
|
|||
|
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.008403 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.022328 |
|
|||
|
| 1 1 3 2 | 31 23 1 2 | 168 181 | 40308 | -0.008403 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.022328 |
|
|||
|
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.008403 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.010123 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.010123 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.011319 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.011319 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.022328 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.010123 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.011319 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.011196 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.011196 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.011196 |
|
|||
|
| 1 1 3 2 | 22 32 1 2 | 159 190 | 42306 | -0.008403 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011269 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.009273 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.023895 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.011713 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.012370 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017692 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.008939 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.011108 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | -0.011269 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.021475 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.013158 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.011853 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.011427 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.008399 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.009481 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016250 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010059 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.021110 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011687 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.013491 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.035536 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.008360 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.017107 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016250 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010297 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | -0.008342 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.009043 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.021110 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011687 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011269 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.013491 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.009428 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.016766 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.010823 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.009971 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.021110 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009068 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011687 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.019954 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.008360 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.012350 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016250 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016250 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.009274 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.013491 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.009428 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.013491 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.023895 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.011713 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.012370 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.017692 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.008939 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.011108 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | -0.011269 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.017107 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016250 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010297 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.021475 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.013158 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.011853 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016250 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016250 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010059 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.019954 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.008360 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | 0.008342 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.009043 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.016766 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.010823 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.009971 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.021110 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009068 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011687 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.012350 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016250 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.035536 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.008360 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.011427 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.008399 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.009482 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9511
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195781
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008172
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
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 0.4906291139 13.3506973235
|
|||
|
2 0.5071487879 13.8002205197
|
|||
|
3 0.5241706830 14.2634098480
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.979828579165030
|
|||
|
@@ 4 2 -459.963308905166059
|
|||
|
@@ 4 3 -459.946287010040010
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3507 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2189 % / 0.8762 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5038
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.666621 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.207662 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.666621 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.207662 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.009393 |
|
|||
|
| 3 2 1 1 | 3 1 5 4 | 95 70 | (-) 15482 | -0.004705 |
|
|||
|
| 3 2 1 1 | 5 1 5 4 | 97 70 | (-) 15484 | -0.005757 |
|
|||
|
| 3 2 1 1 | 1 2 5 4 | 93 71 | (-) 15703 | 0.004731 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 71 93 | (+) 20587 | -0.004658 |
|
|||
|
| 3 2 1 1 | 2 1 4 5 | 71 93 | (-) 20587 | -0.004731 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (+) 20809 | 0.004658 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.009393 |
|
|||
|
| 3 2 1 1 | 1 3 4 5 | 70 95 | (-) 21032 | 0.004705 |
|
|||
|
| 3 2 1 1 | 1 5 4 5 | 70 97 | (-) 21478 | 0.005757 |
|
|||
|
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | -0.004986 |
|
|||
|
| 1 2 3 1 | 23 1 1 4 | 160 70 | (-) 15547 | 0.006936 |
|
|||
|
| 1 2 3 1 | 26 1 1 4 | 163 70 | (-) 15550 | 0.011139 |
|
|||
|
| 1 2 3 1 | 27 1 1 4 | 164 70 | (-) 15551 | -0.006110 |
|
|||
|
| 1 2 3 1 | 31 1 1 4 | 168 70 | (-) 15555 | -0.006186 |
|
|||
|
| 1 2 3 1 | 33 1 2 4 | 213 70 | (+) 15600 | 0.006838 |
|
|||
|
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.014205 |
|
|||
|
| 1 2 3 1 | 34 1 2 4 | 214 70 | (-) 15601 | 0.008382 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.005323 |
|
|||
|
| 1 2 3 1 | 33 1 2 5 | 213 93 | (-) 20729 | 0.004281 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.004982 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | (-) 20900 | -0.006306 |
|
|||
|
| 3 1 1 2 | 1 12 4 1 | 70 127 | (+) 28168 | 0.006838 |
|
|||
|
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.014205 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.005323 |
|
|||
|
| 3 1 1 2 | 1 12 5 1 | 93 127 | (-) 28191 | -0.004281 |
|
|||
|
| 3 1 1 2 | 1 13 4 1 | 70 128 | (-) 28391 | -0.008382 |
|
|||
|
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | 0.004986 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.004982 |
|
|||
|
| 3 1 1 2 | 1 24 4 2 | 70 182 | (-) 40433 | -0.006936 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | (-) 40680 | 0.006306 |
|
|||
|
| 3 1 1 2 | 1 27 4 2 | 70 185 | (-) 41102 | 0.011139 |
|
|||
|
| 3 1 1 2 | 1 28 4 2 | 70 186 | (-) 41325 | 0.006110 |
|
|||
|
| 3 1 1 2 | 1 32 4 2 | 70 190 | (-) 42217 | -0.006186 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | (-) 28259 | -0.005071 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.006125 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | -0.004978 |
|
|||
|
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.010760 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | (-) 40799 | 0.005071 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.005595 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.006166 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.006125 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (+) 41192 | -0.005689 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | -0.004978 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.009652 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.010760 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (+) 41194 | -0.005291 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.005595 |
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (+) 73848 | 0.011234 |
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.016094 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.009381 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.010733 |
|
|||
|
| 4 1 1 1 | 3 36 2 4 | 14 165 | (+) 73851 | 0.007706 |
|
|||
|
| 4 1 1 1 | 3 36 2 4 | 14 165 | (-) 73851 | -0.011370 |
|
|||
|
| 4 1 1 1 | 5 36 2 4 | 16 165 | (-) 73853 | 0.004741 |
|
|||
|
| 4 1 1 1 | 6 36 2 4 | 17 165 | (+) 73854 | -0.004531 |
|
|||
|
| 4 1 1 1 | 6 36 2 4 | 17 165 | (-) 73854 | 0.005425 |
|
|||
|
| 4 1 1 1 | 7 36 2 4 | 18 165 | (-) 73855 | -0.004640 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.010201 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | 0.007475 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004545 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005140 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005613 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | 0.004262 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | -0.005987 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.004555 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.020346 |
|
|||
|
| 3 1 2 1 | 2 36 2 4 | 80 165 | (-) 73917 | -0.010475 |
|
|||
|
| 3 1 2 1 | 4 36 2 4 | 82 165 | (-) 73919 | -0.005638 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.004251 |
|
|||
|
| 2 1 3 1 | 14 35 1 4 | 115 164 | (+) 73805 | 0.004363 |
|
|||
|
| 2 1 3 1 | 14 35 1 4 | 115 164 | (-) 73805 | -0.010310 |
|
|||
|
| 2 1 3 1 | 16 35 1 4 | 117 164 | (+) 73807 | 0.005460 |
|
|||
|
| 2 1 3 1 | 16 35 1 4 | 117 164 | (-) 73807 | -0.005441 |
|
|||
|
| 2 1 3 1 | 17 35 1 4 | 118 164 | (-) 73808 | -0.006919 |
|
|||
|
| 2 1 3 1 | 18 35 1 4 | 119 164 | (+) 73809 | 0.004839 |
|
|||
|
| 2 1 3 1 | 18 35 1 4 | 119 164 | (-) 73809 | 0.009628 |
|
|||
|
| 2 1 3 1 | 20 35 1 4 | 121 164 | (+) 73811 | 0.004967 |
|
|||
|
| 2 1 3 1 | 20 35 1 4 | 121 164 | (-) 73811 | -0.004443 |
|
|||
|
| 2 1 3 1 | 23 35 1 4 | 124 164 | (-) 73814 | -0.005276 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.016220 |
|
|||
|
| 2 1 3 1 | 2 36 2 4 | 126 165 | (+) 73963 | 0.009183 |
|
|||
|
| 2 1 3 1 | 2 36 2 4 | 126 165 | (-) 73963 | -0.008829 |
|
|||
|
| 2 1 3 1 | 4 36 2 4 | 128 165 | (-) 73965 | 0.006549 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.004189 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (+) 87970 | 0.011234 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | -0.016094 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.009381 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.010733 |
|
|||
|
| 4 2 1 2 | 2 23 3 2 | 24 261 | (+) 87973 | 0.007706 |
|
|||
|
| 4 2 1 2 | 2 23 3 2 | 24 261 | (-) 87973 | -0.011370 |
|
|||
|
| 4 2 1 2 | 4 23 3 2 | 26 261 | (-) 87975 | 0.004741 |
|
|||
|
| 4 2 1 2 | 5 23 3 2 | 27 261 | (+) 87976 | -0.004531 |
|
|||
|
| 4 2 1 2 | 5 23 3 2 | 27 261 | (-) 87976 | 0.005425 |
|
|||
|
| 4 2 1 2 | 6 23 3 2 | 28 261 | (-) 87977 | -0.004640 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.016220 |
|
|||
|
| 3 2 2 2 | 12 23 2 2 | 90 261 | (-) 88039 | -0.008829 |
|
|||
|
| 3 2 2 2 | 14 23 2 2 | 92 261 | (-) 88041 | 0.006549 |
|
|||
|
| 2 2 3 2 | 1 22 2 2 | 125 260 | (+) 87927 | 0.004363 |
|
|||
|
| 2 2 3 2 | 1 22 2 2 | 125 260 | (-) 87927 | -0.010310 |
|
|||
|
| 2 2 3 2 | 3 22 2 2 | 127 260 | (+) 87929 | 0.005460 |
|
|||
|
| 2 2 3 2 | 3 22 2 2 | 127 260 | (-) 87929 | -0.005441 |
|
|||
|
| 2 2 3 2 | 4 22 2 2 | 128 260 | (-) 87930 | -0.006919 |
|
|||
|
| 2 2 3 2 | 5 22 2 2 | 129 260 | (+) 87931 | -0.004839 |
|
|||
|
| 2 2 3 2 | 5 22 2 2 | 129 260 | (-) 87931 | -0.009628 |
|
|||
|
| 2 2 3 2 | 7 22 2 2 | 131 260 | (+) 87933 | 0.004967 |
|
|||
|
| 2 2 3 2 | 7 22 2 2 | 131 260 | (-) 87933 | -0.004443 |
|
|||
|
| 2 2 3 2 | 10 22 2 2 | 134 260 | (-) 87936 | 0.005276 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.020346 |
|
|||
|
| 2 2 3 2 | 12 23 2 2 | 136 261 | (-) 88085 | -0.010475 |
|
|||
|
| 2 2 3 2 | 14 23 2 2 | 138 261 | (-) 88087 | -0.005638 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.010201 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | 0.007475 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004545 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005140 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.005613 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | 0.004262 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | -0.005987 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.004555 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.004189 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.004251 |
|
|||
|
| 2 3 3 3 | 2 6 2 1 | 126 267 | (+) 88957 | -0.009183 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9914
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198902
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004186
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8002 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7175 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2287 % / 1.0538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7732
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.680673 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.680673 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027141 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027141 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9634
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198713
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022650
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2634 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9702 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1778 % / 0.8520 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.202183 |
|
|||
|
| 2 3 | 2 2 | 126 | | 0.658116 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.202183 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.658116 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004179 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005296 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005177 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004179 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005296 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005177 |
|
|||
|
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004255 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004601 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005030 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009042 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006243 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005446 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016439 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007996 |
|
|||
|
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | -0.004242 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.007765 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005479 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008406 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.006790 |
|
|||
|
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004255 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005446 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016439 |
|
|||
|
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | 0.004242 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007996 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008406 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004601 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.007765 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.006790 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005030 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009042 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005479 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006243 |
|
|||
|
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | 0.005163 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004553 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.012540 |
|
|||
|
| 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.004530 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.005287 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.006390 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.004652 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.012540 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.005287 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.005249 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.006390 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.005687 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004553 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005288 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.005687 |
|
|||
|
| 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.004530 |
|
|||
|
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | 0.004603 |
|
|||
|
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | 0.005163 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005260 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.011244 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.011356 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.006356 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.005605 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.006128 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.006827 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.008598 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004520 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005491 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005576 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004487 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.010203 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006255 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.005586 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.004061 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | 0.004136 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007166 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016658 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007518 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005629 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004321 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004571 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006231 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005654 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.008397 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005416 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.004882 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006223 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010847 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004522 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.005773 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010153 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006241 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008227 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005260 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006231 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007166 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.011244 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.011356 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.006356 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.005605 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.006128 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.006827 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.008598 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004520 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005491 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005576 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007518 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005629 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004487 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.010203 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006255 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.005586 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005654 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010153 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004321 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004571 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.008397 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005416 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.004882 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006223 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010847 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004522 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.005773 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006241 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008227 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016658 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.004061 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | 0.004136 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9768
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198968
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004059
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.4704576930865869
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -460.4817901996012779
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -460.4821601746576221
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -460.4823800934840392
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -460.4823944806356053
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -460.4823885461539703
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -460.4823888903974876
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -460.4823892242416150
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -460.4823891228335810
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -460.4823891254923751
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -460.482389125492
|
|||
|
Final 2-norm of the CC vector function: 5.88122869D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0982592738
|
|||
|
|
|||
|
Total RSTAR energy: -460.4704576931
|
|||
|
|
|||
|
Total CC3 energy: -460.4823891255
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 108415
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.545972
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4120760933 11.2131608995
|
|||
|
2 0.5015135485 13.6468778538
|
|||
|
3 0.5429370936 14.7740698552
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.070313032156207
|
|||
|
@@ 1 2 -459.980875577026040
|
|||
|
@@ 1 3 -459.939452031915835
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2132 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4913 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5087 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1416
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.909616 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.074651 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058041 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9161
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194413
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6469 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4234 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5662
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.674161 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.674161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.058433 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.058433 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195370
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042786
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7741 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8225 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1775 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8971
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.235138 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.478714 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.441540 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.430808 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.430808 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.052844 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.052844 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.055184 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9270
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193724
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049709
|
|||
|
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= 0.542937
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.412080 11.213268
|
|||
|
2 0.501514 13.646893
|
|||
|
3 0.542941 14.774189
|
|||
|
|
|||
|
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.939447655970923
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2133 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4914 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1417
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.909614 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.074650 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.058040 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9161
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194413
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6469 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4234 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5662
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.674161 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.674161 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.058433 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.058433 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195370
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042786
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7742 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8242 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1758 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8977
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.235131 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.478724 |
|
|||
|
| 1 1 | 3 5 | 175 | | 0.441541 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.430817 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.430817 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.052826 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.052826 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.055170 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9270
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193726
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049702
|
|||
|
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= 0.501514
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.412162 11.215500
|
|||
|
2 0.501567 13.648342
|
|||
|
|
|||
|
Converged root to diff. -0.000053 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.980821777926451
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2155 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5100 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4900 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1491
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.909688 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.074444 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.057930 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054353 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9162
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194432
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046862
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4403 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5751
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.674223 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.674223 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.058278 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.058278 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9571
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195387
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042707
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.412162
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.412330 11.220080
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.412330
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.412330 11.220074
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -460.070058963441681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2201 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5463 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4537 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1637
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.909827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.074022 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.057709 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | 0.054149 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9163
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194470
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046706
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
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= 0.490629
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3033714468 8.2551569973
|
|||
|
2 0.4700940174 12.7919089235
|
|||
|
3 0.4890116564 13.3066840646
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.179017678690514
|
|||
|
@@ 1 2 -460.012295108047169
|
|||
|
@@ 1 3 -459.993377469122095
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2552 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2052 % / 0.7481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1933
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.879017 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.359102 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.261949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.023526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199044
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019527
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7919 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8592 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3926 % / 0.7482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3090
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.651580 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.226439 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.651580 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.226439 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.021653 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.021653 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198856
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3067 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6295 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2777 % / 1.0928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4833
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.667910 |
|
|||
|
| 2 2 | 2 2 | 240 | | 0.200391 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.667910 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.200391 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.043432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198625
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023414
|
|||
|
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= 0.489012
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.303371 8.255148
|
|||
|
2 0.470093 12.791879
|
|||
|
3 0.489010 13.306649
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.993378745058919
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2551 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2052 % / 0.7481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1933
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.879017 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.359102 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.261949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.023526 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199044
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019527
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7919 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8592 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3926 % / 0.7482 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3090
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.651580 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.226439 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.651580 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.226439 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.021653 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.021653 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198856
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3066 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6295 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2777 % / 1.0928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4833
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | -0.667910 |
|
|||
|
| 2 2 | 2 2 | 240 | | 0.200391 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.667910 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.200391 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.043432 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198625
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023414
|
|||
|
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= 0.470093
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.303367 8.255048
|
|||
|
2 0.470106 12.792234
|
|||
|
|
|||
|
Converged root to diff. -0.000013 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -460.012283178656446
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2550 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2052 % / 0.7481 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.1933
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.879016 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.359102 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.261949 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.023525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199044
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019527
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7922 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8608 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3919 % / 0.7473 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3157
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 1 2 | 239 | | 0.651589 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.226443 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.651589 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.226443 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.021624 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.021624 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.034641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9766
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198858
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021347
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.303367
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.303517 8.259113
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.303517
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.303517 8.259113
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -460.178872283859960
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 8.2591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0568 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2027 % / 0.7405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2480
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 5 | 173 | | 0.879051 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.359117 |
|
|||
|
| 1 1 | 4 5 | 176 | | 0.261967 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.023377 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9853
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199055
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019424
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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= 0.470431
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2442843139 6.6473143222
|
|||
|
2 0.4225197686 11.4973477604
|
|||
|
3 0.4676880911 12.7264403381
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.238104811585799
|
|||
|
@@ 2 2 -460.059869356864056
|
|||
|
@@ 2 3 -460.014701034363327
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6172 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.902625 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.254231 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.200725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.055922 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.125855 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.061550 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.062620 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.058334 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192476
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0273 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9727 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.247892 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.829249 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.410383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.077793 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.077893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193935
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7264 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6859 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2211
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.401002 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.874694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.052066 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.082951 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.060317 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046104
|
|||
|
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= 0.467688
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244289 6.647439
|
|||
|
2 0.422520 11.497363
|
|||
|
3 0.467689 12.726457
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -460.014700413083403
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6172 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.902628 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.254219 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.200725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.055922 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.125855 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.061550 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.062621 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.058335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192476
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4974 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0273 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9727 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.247878 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.829259 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.410371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.077794 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.077893 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193935
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6860 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2211
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.400980 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.874705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.052065 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.082952 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.060318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046104
|
|||
|
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= 0.422520
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244392 6.650240
|
|||
|
2 0.422575 11.498854
|
|||
|
|
|||
|
Converged root to diff. -0.000055 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -460.059814005154692
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6489 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3511 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5501
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.902838 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.254116 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.200701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.055848 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.125377 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.061377 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.062475 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.058112 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192509
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4989 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.247805 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.829437 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.410388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.077439 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.077608 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193964
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048764
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.244392
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244775 6.660656
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.244775
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244774 6.660640
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -460.237615090223073
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7555 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5782
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.903537 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.253784 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.200632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 22 4 1 1 | 22 219 | 48636 | 0.055589 |
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | 0.123745 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.060779 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | 48682 | 0.061963 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.057407 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192619
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053831
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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= 0.461901
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2258288179 6.1451147284
|
|||
|
2 0.4048051392 11.0153081742
|
|||
|
3 0.4595595253 12.5052508095
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.256560307636562
|
|||
|
@@ 2 2 -460.077583986245315
|
|||
|
@@ 2 3 -460.022829600220916
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2354 % / 1.5113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.912306 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.298546 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.227076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.053452 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.028753 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029333 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4217 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3545 % / 1.2239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.269691 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.812529 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.463630 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.027390 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.038116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198415
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3623 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3599 % / 1.2778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7500
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.443507 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.867017 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.033772 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.034443 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.030427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198356
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025594
|
|||
|
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= 0.459560
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.225828 6.145089
|
|||
|
2 0.404802 11.015214
|
|||
|
3 0.459556 12.505163
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -460.022832829372817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2354 % / 1.5113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5001
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.912310 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.298535 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.227077 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.053452 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.028753 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029333 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0152 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4217 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3545 % / 1.2239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.269678 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.812544 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.463610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.027391 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.038116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198415
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3623 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3599 % / 1.2778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7500
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 2 2 | 160 | | -0.443482 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.867032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.033772 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.034443 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.030427 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198356
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025594
|
|||
|
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= 0.404802
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.225925 6.147719
|
|||
|
2 0.404848 11.016476
|
|||
|
|
|||
|
Converged root to diff. -0.000046 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -460.077541076987757
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2623 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2340 % / 1.5036 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.912408 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.298421 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.227030 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.053212 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.028669 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029256 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198255
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4312 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3517 % / 1.2171 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.269594 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.812654 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.463575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.027215 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.037932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198425
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025051
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.225925
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226221 6.155796
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.226221
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226221 6.155797
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -460.256167740128774
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2886 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2305 % / 1.4809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5784
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 2 | 1 2 | 159 | | 0.912665 |
|
|||
|
| 1 2 | 2 2 | 160 | | -0.298149 |
|
|||
|
| 1 2 | 4 2 | 162 | | 0.226924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | -0.052457 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.028387 |
|
|||
|
| 2 2 1 2 | 22 4 3 1 | 68 219 | (-) 48682 | -0.029012 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.030863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198281
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026164
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 101465
|
|||
|
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= 0.470431
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2442843139 6.6473143222
|
|||
|
2 0.4225197686 11.4973477604
|
|||
|
3 0.4676880911 12.7264403381
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.238104811585799
|
|||
|
@@ 3 2 -460.059869356864056
|
|||
|
@@ 3 3 -460.014701034363327
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6172 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.902625 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.254231 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.200725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.055922 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.058334 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.125855 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.061550 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.062620 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192476
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4973 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0273 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9727 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.247892 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.829249 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.410383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.077893 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.077793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193935
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7264 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6859 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3141 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2211
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.401002 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.874694 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.052066 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.060317 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.082951 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046104
|
|||
|
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= 0.467688
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244289 6.647439
|
|||
|
2 0.422520 11.497363
|
|||
|
3 0.467689 12.726457
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -460.014700413083460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6172 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3828 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5419
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.902628 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.254219 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.200725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.055922 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.058335 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.125855 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.061550 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.062621 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9745
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192476
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054343
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4974 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0273 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9727 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9677
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.247878 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.829259 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.410371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.077893 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.077794 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9642
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193935
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048878
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.7265 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6860 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3140 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2211
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.400980 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.874705 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.052065 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.060318 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.082952 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9691
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046104
|
|||
|
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= 0.422520
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244392 6.650240
|
|||
|
2 0.422575 11.498854
|
|||
|
|
|||
|
Converged root to diff. -0.000055 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -460.059814005154806
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.6489 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.3511 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5501
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.902838 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.254116 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.200701 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.055848 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.058112 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.125377 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.061377 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.062475 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9746
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192509
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054226
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4989 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0551 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9449 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9776
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.247805 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.829437 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.410388 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.077608 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.077439 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193964
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048764
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.244392
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244775 6.660656
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.244775
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.244774 6.660640
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -460.237615090223130
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.6606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7555 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2445 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5782
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.903537 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.253784 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.200632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 17 11 4 2 | 86 249 | 55390 | 0.055589 |
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.057407 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | 0.123745 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.060779 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | 55436 | 0.061963 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192619
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053831
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202707
|
|||
|
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= 0.461901
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2258288179 6.1451147284
|
|||
|
2 0.4048051392 11.0153081742
|
|||
|
3 0.4595595253 12.5052508095
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.256560307636619
|
|||
|
@@ 3 2 -460.077583986245315
|
|||
|
@@ 3 3 -460.022829600220632
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2354 % / 1.5113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5002
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.912306 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.298546 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.227076 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031426 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.053452 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.028753 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4217 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3545 % / 1.2239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.269691 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.812529 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.463630 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.027390 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.038116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198415
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5053 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3623 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3599 % / 1.2778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7500
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.443507 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.867017 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.033772 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.030427 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.034443 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198356
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025594
|
|||
|
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= 0.459560
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.225828 6.145089
|
|||
|
2 0.404802 11.015214
|
|||
|
3 0.459556 12.505163
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -460.022832829372817
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2533 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2354 % / 1.5113 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5001
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.912310 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.298535 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.227077 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031426 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.053452 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.028753 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198246
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026432
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0152 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4217 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3545 % / 1.2239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.8967
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.269678 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.812544 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.463610 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.027391 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.038116 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9747
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198415
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025126
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5052 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3623 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3599 % / 1.2778 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7500
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 2 2 | 182 | | -0.443482 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.867032 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.033772 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.030427 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.034443 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9755
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198356
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025594
|
|||
|
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= 0.404802
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.225925 6.147719
|
|||
|
2 0.404848 11.016476
|
|||
|
|
|||
|
Converged root to diff. -0.000046 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -460.077541076987529
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2623 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2340 % / 1.5036 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5198
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.912408 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.298421 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.227030 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031276 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.053212 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.028669 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029256 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9892
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198255
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026364
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0165 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.4312 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3517 % / 1.2171 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.9210
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.269594 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.812654 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.463575 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.027215 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.037932 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9748
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198425
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025051
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.225925
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226221 6.155796
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.226221
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.226221 6.155797
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -460.256167740128660
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.1558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.2886 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2305 % / 1.4809 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.5784
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 3 | 1 2 | 181 | | 0.912665 |
|
|||
|
| 1 3 | 2 2 | 182 | | -0.298149 |
|
|||
|
| 1 3 | 4 2 | 184 | | 0.226924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.030863 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | -0.052457 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.028387 |
|
|||
|
| 4 2 2 2 | 6 11 2 2 | 132 249 | (-) 55436 | -0.029012 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198281
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.026164
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 95005
|
|||
|
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= 0.545132
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5015144080 13.6469012429
|
|||
|
2 0.5040087618 13.7147760625
|
|||
|
3 0.5435591520 14.7909969263
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.980874717491588
|
|||
|
@@ 4 2 -459.978380363694043
|
|||
|
@@ 4 3 -459.938829973479585
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6469 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6940 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2245
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.671580 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.671580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062450 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053964 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053964 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9569
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194622
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046069
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7148 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8804 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1196 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.664263 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.664263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050868 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050868 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050868 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050868 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9449
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7910 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9462 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3344
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.658431 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.658431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010324 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010589 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010324 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010589 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014449 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.015787 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035526 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015011 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016380 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035526 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016380 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.009481 |
|
|||
|
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | -0.018508 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.009481 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018508 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.010674 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035526 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.009481 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016380 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018508 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014449 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.010674 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.015787 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035526 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.009481 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015011 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016380 |
|
|||
|
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | -0.018508 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.028510 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.012849 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013685 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012144 |
|
|||
|
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.009090 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.028510 |
|
|||
|
| 1 1 3 2 | 31 23 1 2 | 168 181 | 40308 | -0.009090 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.028510 |
|
|||
|
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.009090 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.012849 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.012849 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013685 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013685 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.028510 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.012849 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013685 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012144 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012144 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012144 |
|
|||
|
| 1 1 3 2 | 22 32 1 2 | 159 190 | 42306 | -0.009090 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011584 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010796 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.030713 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014871 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014637 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.020842 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009740 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.012058 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | -0.011584 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.024196 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.014675 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013029 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.013086 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010219 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016810 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010593 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022800 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012196 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.015850 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.040926 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010718 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.009460 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018092 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016810 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010809 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.009510 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022800 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012196 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011584 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.015850 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.011194 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018367 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.011908 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.010734 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022800 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009683 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012196 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.024286 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010718 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013367 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016810 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016810 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010796 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.015850 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.011194 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.015850 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.030713 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014871 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014637 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020842 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009740 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.012058 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | -0.011584 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.009460 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018092 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016810 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010809 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.024196 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.014675 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013029 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016810 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016810 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010593 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.024286 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010718 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.009510 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018367 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.011908 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.010734 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022800 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009683 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012196 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013367 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016810 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.040926 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010718 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.013086 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010219 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9509
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194881
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008992
|
|||
|
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= 0.543559
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.501515 13.646925
|
|||
|
2 0.504009 13.714792
|
|||
|
3 0.543560 14.791019
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.938829145567752
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6469 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.6940 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.3060 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2245
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.671580 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.671580 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062450 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053964 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053964 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9569
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194622
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046069
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7148 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8804 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1196 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3050
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.664263 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.664263 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050868 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050868 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050868 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050868 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9449
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194813
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045253
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7910 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9462 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0538 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3344
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 2 2 | 126 | | 0.658432 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.658431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.010324 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010589 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.010324 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010589 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | -0.014449 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.015787 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.035526 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015011 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.016380 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.035526 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.016380 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.009481 |
|
|||
|
| 1 2 3 1 | 33 2 1 5 | 170 94 | 20909 | -0.018508 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.009481 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018508 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.010674 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.035526 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.009481 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.016380 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018508 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | 0.014449 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.010674 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.015787 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.035526 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.009481 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015011 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.016380 |
|
|||
|
| 3 1 1 2 | 2 34 5 2 | 94 192 | 42687 | -0.018508 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.028510 |
|
|||
|
| 1 1 3 2 | 23 12 1 1 | 160 127 | 28258 | -0.012849 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | 0.013685 |
|
|||
|
| 1 1 3 2 | 30 12 1 1 | 167 127 | 28265 | 0.012144 |
|
|||
|
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | -0.009090 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | 0.028510 |
|
|||
|
| 1 1 3 2 | 31 23 1 2 | 168 181 | 40308 | -0.009090 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.028510 |
|
|||
|
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | 0.009090 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | 40526 | -0.012849 |
|
|||
|
| 1 1 3 2 | 33 24 2 2 | 213 182 | 40576 | 0.012849 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | 0.013685 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | -0.013685 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | 0.028510 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | 41192 | -0.012849 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | 0.013685 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | 41199 | 0.012144 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | 42087 | 0.012144 |
|
|||
|
| 1 1 3 2 | 33 31 2 2 | 213 189 | 42137 | -0.012144 |
|
|||
|
| 1 1 3 2 | 22 32 1 2 | 159 190 | 42306 | -0.009090 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011584 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010796 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | -0.030714 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014871 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | 74157 | 0.014637 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.020842 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | 74161 | 0.009740 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | -0.012058 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | 74166 | -0.011584 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.024196 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | -0.014675 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.013029 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.013086 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | 0.010219 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.016810 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.010593 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.022800 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.012196 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.015850 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.040926 |
|
|||
|
| 3 1 2 1 | 13 38 2 4 | 91 167 | 74222 | 0.010718 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.009460 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018092 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.016810 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.010809 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | 75691 | 0.009510 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.022800 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.012196 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011584 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.015850 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.011194 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | -0.018367 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | 74113 | 0.011908 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.010734 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.022800 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.009683 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.012196 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.024286 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | 74268 | 0.010718 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013367 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.016810 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.016810 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010796 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.015850 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.011194 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.015850 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | 0.030714 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014871 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | 88279 | -0.014637 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020842 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | 88283 | -0.009740 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | 0.012058 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | 88288 | -0.011584 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.009460 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018092 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.016810 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.010809 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.024196 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | 0.014675 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.013029 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.016810 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.016810 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.010593 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.024286 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | 88344 | -0.010718 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | 89813 | -0.009510 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | 0.018367 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | 88235 | -0.011908 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.010734 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.022800 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.009683 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.012196 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013367 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.016810 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.040926 |
|
|||
|
| 2 3 3 3 | 23 2 2 1 | 147 263 | 88390 | -0.010718 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.013086 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | -0.010219 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9509
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194881
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008992
|
|||
|
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= 0.504009
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.501564 13.648237
|
|||
|
2 0.504050 13.715895
|
|||
|
|
|||
|
Converged root to diff. -0.000041 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.978339250781232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6482 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7130 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2870 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2325
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.671649 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.671649 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062319 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053812 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053812 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194641
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045987
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7159 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8979 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | -0.664327 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.664327 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050720 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.050720 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.050720 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050720 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9450
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194831
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045176
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.501564
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.501565 13.648275
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.980824230170697
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.7130 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.2870 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2325
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.671649 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.671649 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.062319 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053812 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053812 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.062319 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9570
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194641
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045987
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 189863
|
|||
|
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= 0.524171
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4889824843 13.3058902534
|
|||
|
2 0.5052430469 13.7483626690
|
|||
|
3 0.5232620154 14.2386837426
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.993406641150955
|
|||
|
@@ 4 2 -459.977146078578812
|
|||
|
@@ 4 3 -459.959127110126360
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3059 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6254 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2786 % / 1.0960 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.667903 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.200360 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.667903 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.200360 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024323 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198621
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7484 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2982 % / 1.3223 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.679803 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.679803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030414 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030414 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2387 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7300 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2248 % / 1.0453 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.200213 |
|
|||
|
| 2 3 | 2 2 | 126 | | 0.658127 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.200213 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.658127 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004545 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005481 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005301 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004545 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005481 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005301 |
|
|||
|
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004520 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004921 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005522 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009801 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006463 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005845 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017747 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008295 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.009523 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004675 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005842 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008747 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.007556 |
|
|||
|
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004520 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005845 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017747 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008295 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008747 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004921 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.009523 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.007556 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005522 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004675 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009801 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005842 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006463 |
|
|||
|
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | 0.005415 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004811 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.016470 |
|
|||
|
| 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.005014 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.006896 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007842 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005143 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.016470 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.006896 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006287 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007842 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006216 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004811 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005856 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006216 |
|
|||
|
| 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.005014 |
|
|||
|
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | 0.004955 |
|
|||
|
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | 0.005415 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006065 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.013928 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.014486 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007693 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.007058 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007206 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007898 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010086 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004903 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005956 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005760 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.005667 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.011487 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006979 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006143 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008404 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019276 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008012 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005884 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004557 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004795 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007328 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006917 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.009256 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005987 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005282 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006699 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011818 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004848 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006063 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012279 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004726 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006732 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008549 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006065 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007328 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008404 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.013928 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.014486 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007693 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.007058 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007206 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007898 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010086 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004903 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005956 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005760 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008012 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005884 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.005667 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.011487 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006979 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006143 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006917 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012279 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004726 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004557 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004795 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.009256 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005987 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005282 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006699 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011818 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004848 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006063 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006732 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008549 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198726
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004508
|
|||
|
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= 0.523262
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.488982 13.305870
|
|||
|
2 0.505242 13.748340
|
|||
|
3 0.523262 14.238671
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.959127567450707
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3059 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6254 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2786 % / 1.0960 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4706
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.667902 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.200361 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.667902 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.200361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024323 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024323 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9867
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198621
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023448
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7483 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3795 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2982 % / 1.3223 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.679803 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.679803 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030414 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030414 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9623
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198373
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025460
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2387 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7300 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2248 % / 1.0453 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8169
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.200212 |
|
|||
|
| 2 3 | 2 2 | 126 | | 0.658127 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.200212 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.658127 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.004544 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005481 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005301 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.004544 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005481 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005301 |
|
|||
|
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004520 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | -0.004921 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.005522 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009801 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | -0.006463 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005845 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.017747 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.008295 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | -0.009523 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | -0.004675 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | -0.005842 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008747 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.007556 |
|
|||
|
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004520 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005845 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.017747 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.008295 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008747 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | 0.004921 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | 0.009523 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.007556 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.005522 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.004675 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009801 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | 0.005842 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | -0.006463 |
|
|||
|
| 1 1 3 2 | 33 12 1 1 | 170 127 | (-) 28268 | 0.005415 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004811 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | -0.016470 |
|
|||
|
| 1 1 3 2 | 31 23 1 2 | 168 181 | (-) 40308 | 0.005014 |
|
|||
|
| 1 1 3 2 | 26 24 1 2 | 163 182 | (-) 40526 | 0.006896 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | -0.007842 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | -0.005143 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | -0.016470 |
|
|||
|
| 1 1 3 2 | 23 27 1 2 | 160 185 | (-) 41192 | 0.006896 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006287 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | -0.007842 |
|
|||
|
| 1 1 3 2 | 30 27 1 2 | 167 185 | (-) 41199 | -0.006216 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004811 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | 0.005856 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (-) 42087 | -0.006216 |
|
|||
|
| 1 1 3 2 | 22 32 1 2 | 159 190 | (-) 42306 | 0.005014 |
|
|||
|
| 1 1 3 2 | 23 34 1 2 | 160 192 | (+) 42753 | 0.004955 |
|
|||
|
| 1 1 3 2 | 33 34 2 2 | 213 192 | (-) 42806 | 0.005415 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.006065 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | 0.013928 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | -0.014486 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007693 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.007058 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (-) 74157 | 0.007206 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.007898 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | -0.010086 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004903 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | -0.005956 |
|
|||
|
| 4 1 1 1 | 2 38 4 4 | 35 167 | (-) 74166 | -0.005760 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.005667 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.011487 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | -0.006979 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | (-) 74465 | 0.006143 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.008404 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.019276 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.008012 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005884 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | -0.004557 |
|
|||
|
| 3 1 2 1 | 12 5 2 5 | 90 177 | (-) 75691 | 0.004795 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.007328 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.006917 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.009256 |
|
|||
|
| 2 1 3 1 | 5 37 2 4 | 129 166 | (-) 74113 | 0.005987 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005282 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006699 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.011818 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.004848 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | -0.006063 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.012279 |
|
|||
|
| 2 1 3 1 | 13 38 2 4 | 137 167 | (-) 74268 | 0.004726 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006732 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.008549 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.006065 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.007328 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.008404 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | 0.013928 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | -0.014486 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007693 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.007058 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (-) 88279 | 0.007206 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | 0.007898 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010086 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004903 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | -0.005956 |
|
|||
|
| 4 3 1 3 | 1 2 5 1 | 45 263 | (-) 88288 | 0.005760 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.008012 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005884 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.005667 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.011487 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | -0.006979 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | (-) 88587 | 0.006143 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.006917 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.012279 |
|
|||
|
| 3 3 2 3 | 23 2 2 1 | 101 263 | (-) 88344 | 0.004726 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | -0.004557 |
|
|||
|
| 3 3 2 3 | 22 12 2 1 | 100 273 | (-) 89813 | 0.004795 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.009256 |
|
|||
|
| 2 3 3 3 | 15 1 2 1 | 139 262 | (-) 88235 | 0.005987 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | -0.005282 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006699 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.011818 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.004848 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | 0.006063 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006732 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.008549 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.019276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198726
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004508
|
|||
|
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= 0.505242
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.488999 13.306330
|
|||
|
2 0.505263 13.748903
|
|||
|
|
|||
|
Converged root to diff. -0.000021 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.977126213242116
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3063 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6275 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2781 % / 1.0944 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4770
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.667910 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.200367 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.667910 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.200367 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024296 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198623
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023431
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7489 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3821 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2976 % / 1.3203 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7980
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.679812 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.679812 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030381 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030381 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9624
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198376
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025439
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.488999
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.489015 13.306764
|
|||
|
|
|||
|
Converged root to diff. -0.000016 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.993374535119074
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3068 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6296 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2776 % / 1.0928 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4836
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 3 | 1 2 | 125 | | 0.667917 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.200370 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.667917 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.200370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024265 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024265 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9868
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198625
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023413
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0982592738
|
|||
|
Total MP2 energy: -460.4548534486
|
|||
|
Total CC2 energy: -460.4562658604
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4176535 | 11.36493 | 91664.347 | 96.90 |
|
|||
|
| ^1A1 | 2 | 0.5068724 | 13.79270 | 111245.624 | 97.23 |
|
|||
|
| ^1A1 | 3 | 0.5476093 | 14.90121 | 120186.357 | 96.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3055851 | 8.31539 | 67068.171 | 99.40 |
|
|||
|
| ^3A1 | 2 | 0.4731208 | 12.87427 | 103838.021 | 99.25 |
|
|||
|
| ^3A1 | 3 | 0.4931095 | 13.41819 | 108225.019 | 99.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2530935 | 6.88702 | 55547.605 | 96.21 |
|
|||
|
| ^1B1 | 2 | 0.4272882 | 11.62710 | 93778.910 | 96.25 |
|
|||
|
| ^1B1 | 3 | 0.4716167 | 12.83334 | 103507.894 | 96.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2316076 | 6.30236 | 50831.986 | 99.00 |
|
|||
|
| ^3B1 | 2 | 0.4082970 | 11.11033 | 89610.836 | 98.94 |
|
|||
|
| ^3B1 | 3 | 0.4627500 | 12.59207 | 101561.885 | 98.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2530935 | 6.88702 | 55547.605 | 96.21 |
|
|||
|
| ^1B2 | 2 | 0.4272882 | 11.62710 | 93778.910 | 96.25 |
|
|||
|
| ^1B2 | 3 | 0.4716167 | 12.83334 | 103507.894 | 96.54 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2316076 | 6.30236 | 50831.986 | 99.00 |
|
|||
|
| ^3B2 | 2 | 0.4082970 | 11.11033 | 89610.836 | 98.94 |
|
|||
|
| ^3B2 | 3 | 0.4627500 | 12.59207 | 101561.885 | 98.89 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5068723 | 13.79270 | 111245.611 | 96.73 |
|
|||
|
| ^1A2 | 2 | 0.5095402 | 13.86530 | 111831.156 | 96.88 |
|
|||
|
| ^1A2 | 3 | 0.5503576 | 14.97599 | 120789.529 | 97.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4931087 | 13.41817 | 108224.853 | 99.10 |
|
|||
|
| ^3A2 | 2 | 0.5108637 | 13.90131 | 112121.629 | 98.96 |
|
|||
|
| ^3A2 | 3 | 0.5279311 | 14.36574 | 115867.482 | 99.21 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0386123617
|
|||
|
2 ^1A1 -459.9493934963
|
|||
|
3 ^1A1 -459.9086565208
|
|||
|
1 ^3A1 -460.1506807869
|
|||
|
2 ^3A1 -459.9831450192
|
|||
|
3 ^3A1 -459.9631563884
|
|||
|
1 ^1B1 -460.2031723476
|
|||
|
2 ^1B1 -460.0289777045
|
|||
|
3 ^1B1 -459.9846491919
|
|||
|
1 ^3B1 -460.2246582888
|
|||
|
2 ^3B1 -460.0479688450
|
|||
|
3 ^3B1 -459.9935158585
|
|||
|
1 ^1B2 -460.2031723476
|
|||
|
2 ^1B2 -460.0289777045
|
|||
|
3 ^1B2 -459.9846491919
|
|||
|
1 ^3B2 -460.2246582888
|
|||
|
2 ^3B2 -460.0479688450
|
|||
|
3 ^3B2 -459.9935158585
|
|||
|
1 ^1A2 -459.9493935563
|
|||
|
2 ^1A2 -459.9467256186
|
|||
|
3 ^1A2 -459.9059082665
|
|||
|
1 ^3A2 -459.9631571447
|
|||
|
2 ^3A2 -459.9454021232
|
|||
|
3 ^3A2 -459.9283347607
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0982592738
|
|||
|
Total RSTAR energy: -460.4562658604
|
|||
|
Total CCSD energy: -460.4704576931
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4151826 | 11.29769 | 91122.047 | 95.51 |
|
|||
|
| ^1A1 | 2 | 0.5037798 | 13.70854 | 110566.874 | 96.29 |
|
|||
|
| ^1A1 | 3 | 0.5459721 | 14.85666 | 119827.018 | 95.25 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3031146 | 8.24817 | 66525.960 | 99.20 |
|
|||
|
| ^3A1 | 2 | 0.4710757 | 12.81862 | 103389.155 | 99.08 |
|
|||
|
| ^3A1 | 3 | 0.4906290 | 13.35069 | 107680.623 | 98.90 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2488415 | 6.77132 | 54614.390 | 94.17 |
|
|||
|
| ^1B1 | 2 | 0.4254301 | 11.57654 | 93371.113 | 95.27 |
|
|||
|
| ^1B1 | 3 | 0.4704311 | 12.80108 | 103247.692 | 95.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2288152 | 6.22638 | 50219.129 | 98.62 |
|
|||
|
| ^3B1 | 2 | 0.4067073 | 11.06707 | 89261.927 | 98.78 |
|
|||
|
| ^3B1 | 3 | 0.4619009 | 12.56896 | 101375.525 | 98.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2488415 | 6.77132 | 54614.390 | 94.17 |
|
|||
|
| ^1B2 | 2 | 0.4254301 | 11.57654 | 93371.113 | 95.27 |
|
|||
|
| ^1B2 | 3 | 0.4704311 | 12.80108 | 103247.692 | 95.78 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2288152 | 6.22638 | 50219.129 | 98.62 |
|
|||
|
| ^3B2 | 2 | 0.4067073 | 11.06707 | 89261.927 | 98.78 |
|
|||
|
| ^3B2 | 3 | 0.4619009 | 12.56896 | 101375.525 | 98.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5037796 | 13.70854 | 110566.833 | 95.71 |
|
|||
|
| ^1A2 | 2 | 0.5062378 | 13.77543 | 111106.343 | 95.89 |
|
|||
|
| ^1A2 | 3 | 0.5451325 | 14.83381 | 119642.750 | 95.83 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4906291 | 13.35070 | 107680.643 | 98.90 |
|
|||
|
| ^3A2 | 2 | 0.5071488 | 13.80022 | 111306.292 | 98.72 |
|
|||
|
| ^3A2 | 3 | 0.5241707 | 14.26341 | 115042.166 | 98.97 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0552750927
|
|||
|
2 ^1A1 -459.9666779428
|
|||
|
3 ^1A1 -459.9244856202
|
|||
|
1 ^3A1 -460.1673431115
|
|||
|
2 ^3A1 -459.9993820373
|
|||
|
3 ^3A1 -459.9798286695
|
|||
|
1 ^1B1 -460.2216162216
|
|||
|
2 ^1B1 -460.0450275953
|
|||
|
3 ^1B1 -460.0000265890
|
|||
|
1 ^3B1 -460.2416425052
|
|||
|
2 ^3B1 -460.0637504240
|
|||
|
3 ^3B1 -460.0085568126
|
|||
|
1 ^1B2 -460.2216162216
|
|||
|
2 ^1B2 -460.0450275953
|
|||
|
3 ^1B2 -460.0000265890
|
|||
|
1 ^3B2 -460.2416425052
|
|||
|
2 ^3B2 -460.0637504240
|
|||
|
3 ^3B2 -460.0085568126
|
|||
|
1 ^1A2 -459.9666781300
|
|||
|
2 ^1A2 -459.9642199404
|
|||
|
3 ^1A2 -459.9253252095
|
|||
|
1 ^3A2 -459.9798285792
|
|||
|
2 ^3A2 -459.9633089052
|
|||
|
3 ^3A2 -459.9462870100
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0982592738
|
|||
|
Total RSTAR energy: -460.4704576931
|
|||
|
Total CC3 energy: -460.4823891255
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.4123302 | 11.22007 | 90496.009 | 94.55 |
|
|||
|
| ^1A1 | 2 | 0.5015673 | 13.64834 | 110081.308 | 95.44 |
|
|||
|
| ^1A1 | 3 | 0.5429415 | 14.77419 | 119161.878 | 93.82 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.3035168 | 8.25911 | 66614.246 | 99.06 |
|
|||
|
| ^3A1 | 2 | 0.4701059 | 12.79223 | 103176.328 | 98.86 |
|
|||
|
| ^3A1 | 3 | 0.4890104 | 13.30665 | 107325.372 | 98.63 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.2447740 | 6.66064 | 53721.691 | 92.76 |
|
|||
|
| ^1B1 | 2 | 0.4225751 | 11.49885 | 92744.518 | 94.06 |
|
|||
|
| ^1B1 | 3 | 0.4676887 | 12.72646 | 102645.807 | 94.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.2262214 | 6.15580 | 49649.855 | 98.29 |
|
|||
|
| ^3B1 | 2 | 0.4048480 | 11.01648 | 88853.875 | 98.43 |
|
|||
|
| ^3B1 | 3 | 0.4595563 | 12.50516 | 100860.948 | 98.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.2447740 | 6.66064 | 53721.691 | 92.76 |
|
|||
|
| ^1B2 | 2 | 0.4225751 | 11.49885 | 92744.518 | 94.06 |
|
|||
|
| ^1B2 | 3 | 0.4676887 | 12.72646 | 102645.807 | 94.69 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.2262214 | 6.15580 | 49649.855 | 98.29 |
|
|||
|
| ^3B2 | 2 | 0.4048480 | 11.01648 | 88853.875 | 98.43 |
|
|||
|
| ^3B2 | 3 | 0.4595563 | 12.50516 | 100860.948 | 98.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5015649 | 13.64828 | 110080.769 | 94.71 |
|
|||
|
| ^1A2 | 2 | 0.5040499 | 13.71589 | 110626.159 | 94.90 |
|
|||
|
| ^1A2 | 3 | 0.5435600 | 14.79102 | 119297.625 | 94.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4890146 | 13.30676 | 107326.296 | 98.63 |
|
|||
|
| ^3A2 | 2 | 0.5052629 | 13.74890 | 110892.390 | 98.38 |
|
|||
|
| ^3A2 | 3 | 0.5232616 | 14.23867 | 114842.636 | 98.73 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0700589634
|
|||
|
2 ^1A1 -459.9808217779
|
|||
|
3 ^1A1 -459.9394476560
|
|||
|
1 ^3A1 -460.1788722839
|
|||
|
2 ^3A1 -460.0122831787
|
|||
|
3 ^3A1 -459.9933787451
|
|||
|
1 ^1B1 -460.2376150902
|
|||
|
2 ^1B1 -460.0598140052
|
|||
|
3 ^1B1 -460.0147004131
|
|||
|
1 ^3B1 -460.2561677401
|
|||
|
2 ^3B1 -460.0775410770
|
|||
|
3 ^3B1 -460.0228328294
|
|||
|
1 ^1B2 -460.2376150902
|
|||
|
2 ^1B2 -460.0598140052
|
|||
|
3 ^1B2 -460.0147004131
|
|||
|
1 ^3B2 -460.2561677401
|
|||
|
2 ^3B2 -460.0775410770
|
|||
|
3 ^3B2 -460.0228328294
|
|||
|
1 ^1A2 -459.9808242302
|
|||
|
2 ^1A2 -459.9783392508
|
|||
|
3 ^1A2 -459.9388291456
|
|||
|
1 ^3A2 -459.9933745351
|
|||
|
2 ^3A2 -459.9771262132
|
|||
|
3 ^3A2 -459.9591275675
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 51865.874 24512.091
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 02:08:21 2020
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 14 hours 24 minutes 30 seconds
|
|||
|
Total wall time used in DALTON: 6 hours 48 minutes 33 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 02:08:21 2020
|
|||
|
Host name : nazare086.cluster
|