9657 lines
447 KiB
Plaintext
9657 lines
447 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 19:04:33 2020
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Host name : nazare074.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
|
|||
|
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 1.300
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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 0.03641727 Isotope 1
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1 : 0.00000000 0.00000000 -1.26358273 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
|
|||
|
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
|
|||
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B2 | B2 A2 A1 B1
|
|||
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A2 | A2 B2 B1 A1
|
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|
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|
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|
Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
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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|
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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 -1.2635827271
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0364172729
|
|||
|
|
|||
|
|
|||
|
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 : 0.687930 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
|||
|
|
|||
|
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
|||
|
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
|||
|
@ WARNING: but "Angstrom" was not specified in .mol file
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 0.687930
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 0.463590 0.000000 1.000000 0.000000
|
|||
|
IC 0.463590 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 1090141.24 MHz ( 36.363198 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 13.076923076923 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 -0.64448909 -1.63812776 -5.46420604
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.12 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 1.86 seconds
|
|||
|
Total CPU time used in HERMIT: 2.18 seconds
|
|||
|
Total wall time used in HERMIT: 0.56 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
|
|||
|
-104.885308 -10.722952 -8.077333 -2.649334 -0.636501
|
|||
|
-0.243551 -0.222224 -0.029975 -0.008969
|
|||
|
|
|||
|
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 19:04:34 2020
|
|||
|
Host name : nazare074.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 0.79 seconds
|
|||
|
WALL time used in FORMSUP is 0.21 seconds
|
|||
|
@ 1 -458.962048599 2.89D+00 -4.59D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.998658
|
|||
|
@ MULPOP H 0.65; Cl -0.65;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -459.309901767 7.26D-01 -3.48D-01 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.990775
|
|||
|
@ MULPOP H -0.20; Cl 0.20;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -459.329955411 1.59D-01 -2.01D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.993084
|
|||
|
@ MULPOP H -0.26; Cl 0.26;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -459.332215359 3.87D-02 -2.26D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.992764
|
|||
|
@ MULPOP H -0.28; Cl 0.28;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -459.332395185 6.61D-03 -1.80D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.992782
|
|||
|
@ MULPOP H -0.28; Cl 0.28;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -459.332401969 1.64D-03 -6.78D-06 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.992779
|
|||
|
@ MULPOP H -0.29; Cl 0.29;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -459.332402410 3.18D-04 -4.40D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.992780
|
|||
|
@ MULPOP H -0.29; Cl 0.29;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -459.332402424 7.56D-05 -1.39D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.992779
|
|||
|
@ MULPOP H -0.29; Cl 0.29;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -459.332402424 6.60D-06 -5.17D-10 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.992780
|
|||
|
@ MULPOP H -0.29; Cl 0.29;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -459.332402424 6.60D-07 -4.04D-12 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -459.332402424026 6.60D-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 -104.80057092 -10.57965041 -8.06275458 -1.30550477 -0.71658796
|
|||
|
0.11853138 0.22641974 0.31883564 0.50790323 0.52475884
|
|||
|
0.72922788 0.93993108 0.95425373 1.26803975 1.45681849
|
|||
|
1.51254474 1.70778119 1.81505782 2.17203424 2.32434712
|
|||
|
2.59768018 2.66378736 3.08106599 3.87671531 3.92620771
|
|||
|
|
|||
|
2 B1 -8.03086188 -0.49491470 0.28831138 0.46918308 0.89921913
|
|||
|
1.08939923 1.34011931 1.54645346 1.84341208 2.29124836
|
|||
|
2.44455365 3.59476923 3.90179657 3.92544560 4.27622922
|
|||
|
4.48389494 5.31829383 5.63275326 6.82112225 7.50861121
|
|||
|
8.17575284 9.18348053
|
|||
|
|
|||
|
3 B2 -8.03086188 -0.49491470 0.28831138 0.46918308 0.89921913
|
|||
|
1.08939923 1.34011931 1.54645346 1.84341208 2.29124836
|
|||
|
2.44455365 3.59476923 3.90179657 3.92544560 4.27622922
|
|||
|
4.48389494 5.31829383 5.63275326 6.82112225 7.50861121
|
|||
|
8.17575284 9.18348053
|
|||
|
|
|||
|
4 A2 0.50790323 1.45681849 1.51254474 2.66378736 3.92620771
|
|||
|
3.99251827 4.19842290 4.65959941 7.71986449 8.69410700
|
|||
|
9.39879766
|
|||
|
|
|||
|
E(LUMO) : 0.11853138 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.49491470 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.61344608 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 1.347 0.353
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -459.332402424026
|
|||
|
@ Nuclear repulsion: 13.076923076923
|
|||
|
@ Electronic energy: -472.409325500949
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000659674
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:04:34 2020
|
|||
|
Host name : nazare074.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 -0.0001 0.0463 0.0972 -1.2149 -0.9070 -0.1198 -0.3401
|
|||
|
2 H :s -0.0014 -0.0037 0.0081 0.0150 -0.0514 -1.2308 -3.5845
|
|||
|
3 H :s -0.0004 -0.0389 -0.0552 0.4946 0.3156 -1.3991 -19.8373
|
|||
|
4 H :s 0.0000 -0.0145 -0.0279 0.3606 0.2875 5.1687 -1.0969
|
|||
|
5 H :pz 0.0003 0.0038 0.0056 -0.0024 0.0132 0.1240 0.0240
|
|||
|
6 H :pz -0.0014 0.0021 0.0213 -0.1386 -0.1639 -0.9705 -1.3352
|
|||
|
7 H :pz -0.0001 -0.0030 0.0015 -0.0263 0.0003 0.0678 -4.3411
|
|||
|
11 H :dxx -0.0001 -0.0003 0.0002 -0.0002 0.0022 0.0166 -0.1000
|
|||
|
12 H :dyy -0.0001 -0.0003 0.0002 -0.0002 0.0022 0.0166 -0.1000
|
|||
|
13 H :dzz -0.0002 0.0004 0.0041 -0.0221 -0.0175 -0.0092 -0.3187
|
|||
|
14 H :fxxz 0.0001 0.0001 -0.0009 0.0062 0.0091 0.0539 0.0205
|
|||
|
15 H :fyyz 0.0001 0.0001 -0.0009 0.0062 0.0091 0.0539 0.0205
|
|||
|
16 H :fzzz 0.0001 0.0004 0.0001 0.0046 0.0085 0.0587 0.0273
|
|||
|
17 Cl :s -1.0001 0.0004 0.0000 0.0003 0.0002 -0.0025 0.0005
|
|||
|
18 Cl :s -0.0011 1.0109 -0.0124 0.0177 0.0068 -0.0525 0.0160
|
|||
|
19 Cl :s -0.0025 0.0381 0.0141 -0.8732 0.4156 -0.3672 0.1767
|
|||
|
20 Cl :s -0.0000 -0.0184 -0.0297 0.1283 0.1690 2.0744 -0.6241
|
|||
|
21 Cl :s 0.0028 0.0294 0.0008 0.1179 -0.0135 2.2537 18.6164
|
|||
|
22 Cl :s 0.0006 -0.0043 -0.0054 0.1007 0.1299 -11.1309 0.2398
|
|||
|
23 Cl :pz 0.0030 0.0014 -0.9703 -0.0253 -0.0199 -0.1528 0.0708
|
|||
|
24 Cl :pz 0.0098 0.0477 0.0888 0.3989 0.8845 -0.4640 0.4935
|
|||
|
25 Cl :pz -0.0065 -0.0187 -0.0199 -0.0977 -0.0651 0.4641 -2.2877
|
|||
|
26 Cl :pz -0.0057 -0.0418 -0.0658 -0.2156 -0.2351 -3.1462 -6.0924
|
|||
|
27 Cl :pz -0.0022 -0.0113 -0.0193 -0.0819 -0.1027 1.7599 -2.9964
|
|||
|
28 Cl :dxx 0.0003 -0.0059 -0.0031 0.0208 0.0280 0.0347 0.0199
|
|||
|
29 Cl :dyy 0.0003 -0.0059 -0.0031 0.0208 0.0280 0.0347 0.0199
|
|||
|
30 Cl :dzz 0.0003 -0.0016 0.0012 -0.0467 -0.0573 0.0118 -0.0770
|
|||
|
31 Cl :dxx -0.0002 0.0026 0.0069 -0.0300 -0.0249 0.1966 -0.3809
|
|||
|
32 Cl :dyy -0.0002 0.0026 0.0069 -0.0300 -0.0249 0.1966 -0.3809
|
|||
|
33 Cl :dzz 0.0002 -0.0150 -0.0198 0.1059 0.1430 0.7043 0.8686
|
|||
|
34 Cl :dxx 0.0000 -0.0018 -0.0000 0.0049 0.0181 1.2213 0.8995
|
|||
|
35 Cl :dyy 0.0000 -0.0018 -0.0000 0.0049 0.0181 1.2213 0.8995
|
|||
|
36 Cl :dzz 0.0001 0.0002 0.0017 -0.0080 -0.0183 1.2533 2.6028
|
|||
|
37 Cl :fxxz 0.0002 0.0010 0.0012 -0.0011 -0.0024 0.0245 0.0085
|
|||
|
38 Cl :fyyz 0.0002 0.0010 0.0012 -0.0011 -0.0024 0.0245 0.0085
|
|||
|
39 Cl :fzzz 0.0002 0.0013 0.0020 0.0033 0.0008 -0.0254 -0.0728
|
|||
|
40 Cl :fxxz 0.0001 0.0013 0.0023 0.0079 0.0118 0.3256 -0.1564
|
|||
|
41 Cl :fyyz 0.0001 0.0013 0.0023 0.0079 0.0118 0.3256 -0.1564
|
|||
|
42 Cl :fzzz 0.0000 0.0013 0.0026 0.0114 0.0164 0.2717 -0.3825
|
|||
|
43 Cl :g500 0.0000 -0.0009 -0.0008 0.0041 0.0053 0.0108 0.0047
|
|||
|
44 Cl :g500 0.0001 -0.0019 -0.0016 0.0082 0.0107 0.0216 0.0095
|
|||
|
45 Cl :g500 0.0000 -0.0002 0.0007 -0.0056 -0.0072 -0.0037 -0.0551
|
|||
|
46 Cl :g500 0.0000 -0.0009 -0.0008 0.0041 0.0053 0.0108 0.0047
|
|||
|
47 Cl :g500 0.0000 -0.0002 0.0007 -0.0056 -0.0072 -0.0037 -0.0551
|
|||
|
48 Cl :g500 0.0000 0.0007 0.0014 -0.0111 -0.0136 -0.0030 -0.0385
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 H :s 0.2160 -0.0000 -0.0845 0.8297 -1.0255 -1.1211 -0.9429
|
|||
|
2 H :s -3.5291 -0.0000 -0.8827 -10.7236 -13.8490 -3.1426 -5.2967
|
|||
|
3 H :s -10.3532 -0.0000 10.5993 -54.0315 -51.1872 0.4572 -50.6952
|
|||
|
4 H :s 4.8690 -0.0000 6.7302 -0.4529 3.2738 1.0905 -5.3315
|
|||
|
5 H :pz 0.1270 -0.0000 0.3096 0.5636 0.6093 0.5813 0.0440
|
|||
|
6 H :pz -1.7217 0.0000 -1.8168 -4.5769 -6.7256 -1.5421 -0.8064
|
|||
|
7 H :pz -2.8638 -0.0000 3.1850 -8.4185 -12.3871 4.0491 -14.0087
|
|||
|
8 H :dxx 0.0010 -0.0026 0.0054 0.0237 0.0061 -0.0143 -0.0113
|
|||
|
9 H :dyy 0.0010 0.0026 0.0054 0.0237 0.0061 -0.0143 -0.0113
|
|||
|
10 H :dzz -0.0402 0.0000 -0.0047 -0.0119 -0.1129 -0.0361 -0.0290
|
|||
|
11 H :dxx -0.2135 0.0239 0.1521 -0.4820 -0.8827 -0.7347 -0.8198
|
|||
|
12 H :dyy -0.2135 -0.0239 0.1521 -0.4820 -0.8827 -0.7347 -0.8198
|
|||
|
13 H :dzz -0.4980 0.0000 0.1139 -0.4468 -1.8108 -0.1541 -1.2450
|
|||
|
14 H :fxxz 0.0544 0.0026 0.1196 0.2299 0.2448 0.1969 -0.0026
|
|||
|
15 H :fyyz 0.0544 -0.0026 0.1196 0.2299 0.2448 0.1969 -0.0026
|
|||
|
16 H :fzzz 0.0431 -0.0000 0.1284 0.2627 0.2233 0.1903 -0.0271
|
|||
|
17 Cl :s -0.0110 0.0000 -0.0090 0.0079 -0.0169 -0.0033 0.0260
|
|||
|
18 Cl :s -0.1895 0.0000 -0.1518 0.1480 -0.3135 -0.0521 0.5295
|
|||
|
19 Cl :s -0.3338 0.0000 -0.0939 0.4665 -1.2900 -0.0881 1.9438
|
|||
|
20 Cl :s 5.1078 -0.0000 8.0210 -6.0850 8.7867 -0.7308 -19.9035
|
|||
|
21 Cl :s 12.6739 0.0000 -10.6828 51.6690 48.0292 1.1680 66.5599
|
|||
|
22 Cl :s -22.6967 0.0000 -24.5776 3.8932 -24.2318 -1.7639 28.0714
|
|||
|
23 Cl :pz -0.0624 -0.0000 -0.3028 -0.4325 -0.2332 -0.4429 0.1987
|
|||
|
24 Cl :pz -0.0317 -0.0000 -1.3044 -1.8488 -1.1635 -1.2548 0.4547
|
|||
|
25 Cl :pz -1.2028 0.0000 1.3552 0.4550 -4.0808 6.9312 -2.7077
|
|||
|
26 Cl :pz -6.1753 -0.0000 -0.7712 -33.4539 -29.6068 -22.8147 -19.9427
|
|||
|
27 Cl :pz 1.6608 0.0000 4.0206 -2.1581 0.3090 1.5462 -4.0338
|
|||
|
28 Cl :dxx 0.0555 -0.0714 0.1645 -0.1659 0.1814 0.0081 -0.2293
|
|||
|
29 Cl :dyy 0.0555 0.0714 0.1645 -0.1659 0.1814 0.0081 -0.2293
|
|||
|
30 Cl :dzz 0.2517 -0.0000 -0.0246 0.0935 0.1816 0.1715 -0.3664
|
|||
|
31 Cl :dxx 0.4880 -0.0538 0.9508 -1.2041 0.2662 0.1284 -3.0464
|
|||
|
32 Cl :dyy 0.4880 0.0538 0.9508 -1.2041 0.2662 0.1284 -3.0464
|
|||
|
33 Cl :dzz 1.0854 -0.0000 1.8381 1.1605 3.4172 -0.6786 -2.8228
|
|||
|
34 Cl :dxx 3.2723 -0.4888 2.8968 0.8896 5.9945 -0.3617 -3.3545
|
|||
|
35 Cl :dyy 3.2723 0.4888 2.8968 0.8896 5.9945 -0.3617 -3.3545
|
|||
|
36 Cl :dzz 4.4170 0.0000 1.2838 6.9849 11.0435 2.4360 1.7841
|
|||
|
37 Cl :fxxz 0.0391 0.0035 0.0449 0.1018 0.1065 0.0581 -0.0379
|
|||
|
38 Cl :fyyz 0.0391 -0.0035 0.0449 0.1018 0.1065 0.0581 -0.0379
|
|||
|
39 Cl :fzzz -0.0238 -0.0000 -0.0337 -0.1578 -0.1085 0.1180 0.0292
|
|||
|
40 Cl :fxxz 0.2019 0.0208 0.6127 1.5264 0.8544 2.4331 -0.3211
|
|||
|
41 Cl :fyyz 0.2019 -0.0208 0.6127 1.5264 0.8544 2.4331 -0.3211
|
|||
|
42 Cl :fzzz 0.0497 0.0000 0.6701 0.6010 0.1531 1.9261 -0.6709
|
|||
|
43 Cl :g500 0.0221 0.0077 0.0461 -0.0473 0.0500 -0.0129 -0.0853
|
|||
|
44 Cl :g500 0.0442 -0.0000 0.0923 -0.0946 0.1000 -0.0259 -0.1706
|
|||
|
45 Cl :g500 0.0566 0.0014 0.0204 -0.1233 0.0227 0.0944 -0.1369
|
|||
|
46 Cl :g500 0.0221 -0.0077 0.0461 -0.0473 0.0500 -0.0129 -0.0853
|
|||
|
47 Cl :g500 0.0566 -0.0014 0.0204 -0.1233 0.0227 0.0944 -0.1369
|
|||
|
48 Cl :g500 0.0450 0.0000 -0.0154 0.0189 0.0147 0.1294 -0.0656
|
|||
|
|
|||
|
Orbital 15
|
|||
|
11 H :dxx 0.1111
|
|||
|
12 H :dyy -0.1111
|
|||
|
14 H :fxxz 0.0139
|
|||
|
15 H :fyyz -0.0139
|
|||
|
28 Cl :dxx 0.4521
|
|||
|
29 Cl :dyy -0.4521
|
|||
|
31 Cl :dxx -0.8268
|
|||
|
32 Cl :dyy 0.8268
|
|||
|
34 Cl :dxx -0.5256
|
|||
|
35 Cl :dyy 0.5256
|
|||
|
40 Cl :fxxz 0.0848
|
|||
|
41 Cl :fyyz -0.0848
|
|||
|
43 Cl :g500 0.1484
|
|||
|
45 Cl :g500 0.1295
|
|||
|
46 Cl :g500 -0.1484
|
|||
|
47 Cl :g500 -0.1295
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :px -0.0012 -0.0187 -0.2695 -0.2847 0.0312 0.8323 0.6687
|
|||
|
2 H :px 0.0005 0.0126 1.2483 0.6750 1.4601 -4.3557 -1.7600
|
|||
|
3 H :px -0.0001 -0.0234 0.1110 -0.9081 7.1450 -2.2289 0.9540
|
|||
|
4 H :dxz -0.0009 -0.0037 -0.0011 -0.0176 0.0761 -0.0235 0.0431
|
|||
|
5 H :dxz -0.0002 -0.0013 0.2033 -0.2067 1.2773 -0.9210 0.5940
|
|||
|
6 H :fxxx 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636
|
|||
|
7 H :fxyy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636
|
|||
|
8 H :fxzz -0.0004 -0.0036 -0.0944 -0.1162 0.1016 0.2809 0.3086
|
|||
|
9 Cl :px -0.9802 0.0066 -0.9437 0.1870 -0.0880 2.4393 -0.3262
|
|||
|
10 Cl :px 0.0654 -0.9684 -3.7187 0.7106 -0.4572 7.6728 -1.0320
|
|||
|
11 Cl :px -0.0372 -0.0115 4.5243 -0.6832 -0.7463 -12.8926 1.5186
|
|||
|
12 Cl :px -0.0405 0.0269 -9.0132 2.0158 -6.0470 28.4680 -4.8256
|
|||
|
13 Cl :px -0.0142 -0.0102 3.0737 -0.2693 -0.4332 -4.0536 0.4664
|
|||
|
14 Cl :dxz 0.0065 0.0212 0.0460 0.1872 0.0702 -0.0139 0.7525
|
|||
|
15 Cl :dxz -0.0199 -0.0323 0.1582 -0.3928 1.7942 -1.1062 -0.2838
|
|||
|
16 Cl :dxz 0.0004 0.0099 0.0966 0.5951 3.5105 -1.2330 -0.8407
|
|||
|
17 Cl :fxxx 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455
|
|||
|
18 Cl :fxyy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455
|
|||
|
19 Cl :fxzz 0.0017 -0.0014 -0.0131 0.0407 -0.1720 0.0573 -0.1278
|
|||
|
20 Cl :fxxx 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004
|
|||
|
21 Cl :fxyy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004
|
|||
|
22 Cl :fxzz 0.0011 -0.0063 1.0322 -0.1641 -0.4721 -3.0071 0.5009
|
|||
|
23 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815
|
|||
|
24 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815
|
|||
|
25 Cl :g500 0.0020 0.0045 0.0313 0.0098 0.0152 -0.0669 0.2241
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :px 0.0000 -0.9266 0.2017 -1.5043 -0.1512
|
|||
|
2 H :px -0.0000 6.0445 -0.3940 4.1141 -4.6101
|
|||
|
3 H :px -0.0000 6.6282 0.2244 -3.2232 -3.7472
|
|||
|
4 H :dxz 0.0000 0.0931 0.0566 -0.1003 -0.2009
|
|||
|
5 H :dxz -0.0000 1.6038 0.4044 -2.4213 -2.4240
|
|||
|
6 H :fxxx -0.0024 -0.3148 0.0584 -0.5235 -0.0984
|
|||
|
7 H :fxyy 0.0072 -0.3148 0.0584 -0.5235 -0.0984
|
|||
|
8 H :fxzz 0.0000 -0.2624 0.1299 -0.7507 -0.2099
|
|||
|
9 Cl :px 0.0000 0.6921 0.8882 0.5660 -1.0592
|
|||
|
10 Cl :px 0.0000 2.3828 4.2465 2.0982 -3.4031
|
|||
|
11 Cl :px -0.0000 -2.6741 -11.4511 -1.9886 6.0142
|
|||
|
12 Cl :px 0.0000 -7.9083 30.2083 10.8376 2.2281
|
|||
|
13 Cl :px -0.0000 -0.8475 -2.6308 -0.7391 1.0776
|
|||
|
14 Cl :dxz -0.0000 -0.0327 -0.0302 0.5635 0.0823
|
|||
|
15 Cl :dxz 0.0000 2.4150 0.5999 -3.6471 -3.0703
|
|||
|
16 Cl :dxz -0.0000 3.4930 -0.0536 -0.6855 -1.0747
|
|||
|
17 Cl :fxxx -0.0209 0.0471 -0.1616 -0.1253 -0.0063
|
|||
|
18 Cl :fxyy 0.0628 0.0471 -0.1616 -0.1253 -0.0063
|
|||
|
19 Cl :fxzz 0.0000 -0.2346 -0.2441 0.3067 0.2640
|
|||
|
20 Cl :fxxx 0.2169 0.5306 -4.1222 -1.2210 0.0811
|
|||
|
21 Cl :fxyy -0.6508 0.5306 -4.1222 -1.2210 0.0811
|
|||
|
22 Cl :fxzz -0.0000 -1.6630 -4.0151 -1.6038 1.4607
|
|||
|
23 Cl :g500 -0.0026 -0.0815 -0.0443 0.3167 -0.0766
|
|||
|
24 Cl :g500 0.0078 -0.0815 -0.0443 0.3167 -0.0766
|
|||
|
25 Cl :g500 -0.0000 0.1062 -0.0392 0.2664 -0.2913
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :py -0.0012 -0.0187 -0.2695 -0.2847 0.0312 0.8323 0.6687
|
|||
|
2 H :py 0.0005 0.0126 1.2483 0.6750 1.4601 -4.3557 -1.7600
|
|||
|
3 H :py -0.0001 -0.0234 0.1110 -0.9081 7.1450 -2.2289 0.9540
|
|||
|
4 H :dyz -0.0009 -0.0037 -0.0011 -0.0176 0.0761 -0.0235 0.0431
|
|||
|
5 H :dyz -0.0002 -0.0013 0.2033 -0.2067 1.2773 -0.9210 0.5940
|
|||
|
6 H :fxxy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636
|
|||
|
7 H :fyyy 0.0000 -0.0029 -0.0948 -0.1038 0.0068 0.3025 0.2636
|
|||
|
8 H :fyzz -0.0004 -0.0036 -0.0944 -0.1162 0.1016 0.2809 0.3086
|
|||
|
9 Cl :py -0.9802 0.0066 -0.9437 0.1870 -0.0880 2.4393 -0.3262
|
|||
|
10 Cl :py 0.0654 -0.9684 -3.7187 0.7106 -0.4572 7.6728 -1.0320
|
|||
|
11 Cl :py -0.0372 -0.0115 4.5243 -0.6832 -0.7463 -12.8926 1.5186
|
|||
|
12 Cl :py -0.0405 0.0269 -9.0132 2.0158 -6.0470 28.4680 -4.8256
|
|||
|
13 Cl :py -0.0142 -0.0102 3.0737 -0.2693 -0.4332 -4.0536 0.4664
|
|||
|
14 Cl :dyz 0.0065 0.0212 0.0460 0.1872 0.0702 -0.0139 0.7525
|
|||
|
15 Cl :dyz -0.0199 -0.0323 0.1582 -0.3928 1.7942 -1.1062 -0.2838
|
|||
|
16 Cl :dyz 0.0004 0.0099 0.0966 0.5951 3.5105 -1.2330 -0.8407
|
|||
|
17 Cl :fxxy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455
|
|||
|
18 Cl :fyyy 0.0019 0.0002 0.0284 -0.0105 0.0286 -0.0987 0.0455
|
|||
|
19 Cl :fyzz 0.0017 -0.0014 -0.0131 0.0407 -0.1720 0.0573 -0.1278
|
|||
|
20 Cl :fxxy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004
|
|||
|
21 Cl :fyyy 0.0012 -0.0017 1.1394 -0.2096 0.2489 -3.5419 0.6004
|
|||
|
22 Cl :fyzz 0.0011 -0.0063 1.0322 -0.1641 -0.4721 -3.0071 0.5009
|
|||
|
23 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815
|
|||
|
24 Cl :g500 0.0020 0.0046 0.0129 0.0246 -0.0781 0.0128 0.1815
|
|||
|
25 Cl :g500 0.0020 0.0045 0.0313 0.0098 0.0152 -0.0669 0.2241
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :py 0.0000 -0.9266 0.2017 -1.5043 -0.1512
|
|||
|
2 H :py -0.0000 6.0445 -0.3940 4.1141 -4.6101
|
|||
|
3 H :py 0.0000 6.6282 0.2244 -3.2232 -3.7472
|
|||
|
4 H :dyz 0.0000 0.0931 0.0566 -0.1003 -0.2009
|
|||
|
5 H :dyz -0.0000 1.6038 0.4044 -2.4213 -2.4240
|
|||
|
6 H :fxxy 0.0072 -0.3148 0.0584 -0.5235 -0.0984
|
|||
|
7 H :fyyy -0.0024 -0.3148 0.0584 -0.5235 -0.0984
|
|||
|
8 H :fyzz 0.0000 -0.2624 0.1299 -0.7507 -0.2099
|
|||
|
9 Cl :py 0.0000 0.6921 0.8882 0.5660 -1.0592
|
|||
|
10 Cl :py 0.0000 2.3828 4.2465 2.0982 -3.4031
|
|||
|
11 Cl :py -0.0000 -2.6741 -11.4511 -1.9886 6.0142
|
|||
|
12 Cl :py -0.0000 -7.9083 30.2083 10.8376 2.2281
|
|||
|
13 Cl :py -0.0000 -0.8475 -2.6308 -0.7391 1.0776
|
|||
|
14 Cl :dyz 0.0000 -0.0327 -0.0302 0.5635 0.0823
|
|||
|
15 Cl :dyz -0.0000 2.4150 0.5999 -3.6471 -3.0703
|
|||
|
16 Cl :dyz 0.0000 3.4930 -0.0536 -0.6855 -1.0747
|
|||
|
17 Cl :fxxy 0.0628 0.0471 -0.1616 -0.1253 -0.0063
|
|||
|
18 Cl :fyyy -0.0209 0.0471 -0.1616 -0.1253 -0.0063
|
|||
|
19 Cl :fyzz 0.0000 -0.2346 -0.2441 0.3067 0.2640
|
|||
|
20 Cl :fxxy -0.6508 0.5306 -4.1222 -1.2210 0.0811
|
|||
|
21 Cl :fyyy 0.2169 0.5306 -4.1222 -1.2210 0.0811
|
|||
|
22 Cl :fyzz 0.0000 -1.6630 -4.0151 -1.6038 1.4607
|
|||
|
23 Cl :g500 0.0078 -0.0815 -0.0443 0.3167 -0.0766
|
|||
|
24 Cl :g500 -0.0026 -0.0815 -0.0443 0.3167 -0.0766
|
|||
|
25 Cl :g500 -0.0000 0.1062 -0.0392 0.2664 -0.2913
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :dxy 0.0052 0.0058 0.0105 -0.0805 0.0000 0.0058 -0.0870
|
|||
|
2 H :dxy -0.0479 -0.2221 -0.3300 2.6993 0.0000 0.1166 -0.5591
|
|||
|
3 H :fxyz -0.0051 -0.0277 -0.0268 0.2736 0.0000 0.0307 -0.0795
|
|||
|
4 Cl :dxy 0.1427 -0.9042 0.0724 -0.2581 0.0000 -0.3646 -0.0084
|
|||
|
5 Cl :dxy 0.1076 1.6535 -0.0485 -0.6027 -0.0000 -2.5288 0.0757
|
|||
|
6 Cl :dxy 0.9777 1.0512 -0.0273 -0.3433 0.0000 -0.6133 0.0106
|
|||
|
7 Cl :fxyz -0.0071 -0.0178 0.0615 0.2771 0.0000 0.0758 0.9543
|
|||
|
8 Cl :fxyz -0.0415 -0.1696 -1.2264 1.3541 -0.0000 0.0282 -0.8714
|
|||
|
9 Cl :g500 -0.0154 -0.2968 0.0203 -0.0424 -0.2887 0.4510 -0.0345
|
|||
|
10 Cl :g500 -0.0154 -0.2968 0.0203 -0.0424 0.2887 0.4510 -0.0345
|
|||
|
11 Cl :g500 -0.0029 -0.2590 0.0901 -0.3213 0.0000 0.2604 0.4889
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 H :dxy 0.1211 -0.5338 0.1503
|
|||
|
2 H :dxy 2.3294 2.2580 0.3639
|
|||
|
3 H :fxyz 0.3860 1.5620 0.2456
|
|||
|
4 Cl :dxy 0.0745 0.4428 -7.3323
|
|||
|
5 Cl :dxy -0.8218 -4.2011 25.2033
|
|||
|
6 Cl :dxy -0.1482 -0.1326 -0.3503
|
|||
|
7 Cl :fxyz 1.1434 0.9123 0.2568
|
|||
|
8 Cl :fxyz 0.7642 0.7078 0.1144
|
|||
|
9 Cl :g500 0.0821 0.3464 -2.5801
|
|||
|
10 Cl :g500 0.0821 0.3464 -2.5801
|
|||
|
11 Cl :g500 -1.0941 -0.0277 -2.7207
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 1.41 seconds
|
|||
|
Total wall time used in SIRIUS : 0.37 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:04:34 2020
|
|||
|
Host name : nazare074.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
NOTE: 1 warnings have been issued.
|
|||
|
Check output, result, and error files for "WARNING".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -459.6967284272231495
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -459.6966994763783987
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -459.6978555694483362
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -459.6979309986159024
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -459.6978825736185854
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -459.6978848799348043
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -459.6978859921173353
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -459.6978858747551726
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -459.6978858383836268
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -459.6978858424792520
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -459.697885842479
|
|||
|
Final 2-norm of the CC vector function: 1.77045061D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.3324024240
|
|||
|
|
|||
|
Total MP2 energy: -459.6967284272
|
|||
|
|
|||
|
Total CC2 energy: -459.6978858425
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5254900900 14.2993127376
|
|||
|
2 0.5674440091 15.4409369490
|
|||
|
3 0.5732499475 15.5989245705
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.172395752477939
|
|||
|
@@ 1 2 -459.130441833390478
|
|||
|
@@ 1 3 -459.124635894950700
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6734 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4793
|
|||
|
|
|||
|
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 | | -0.693556 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.693556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047628 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047628 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197660
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030506
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4409 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9660 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0340 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6533
|
|||
|
|
|||
|
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 | | -0.517511 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.211569 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.557003 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.557003 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.036001 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.036001 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.040793 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.063152 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.040793 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9711
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196943
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034836
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5989 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6561 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6926
|
|||
|
|
|||
|
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 | | 0.818491 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.342798 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.342798 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.051164 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.051164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9540
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195608
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041684
|
|||
|
|
|||
|
--------------------------
|
|||
|
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.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4924941782 13.4014483031
|
|||
|
2 0.5135759798 13.9751133078
|
|||
|
3 0.5250970070 14.2886164063
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.205391664318313
|
|||
|
@@ 1 2 -459.184309862661735
|
|||
|
@@ 1 3 -459.172788835429969
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4014 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4227 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2341 % / 0.3432 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1235
|
|||
|
|
|||
|
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 | | 0.666805 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.666805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028666 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9434
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199422
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1857 % / 0.5676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4781
|
|||
|
|
|||
|
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 | | 0.692330 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.692330 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.035999 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9798
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4722 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1566 % / 0.3712 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.7286
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | -0.660777 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.660777 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.003137 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004620 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003414 |
|
|||
|
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.003276 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004583 |
|
|||
|
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.005832 |
|
|||
|
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.003195 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.004484 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.003369 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.002961 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003083 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.006323 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003243 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | -0.002960 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003803 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.003011 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.003729 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.003979 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003342 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004309 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | -0.002992 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003221 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004312 |
|
|||
|
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.003534 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.003995 |
|
|||
|
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003266 |
|
|||
|
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | 0.003003 |
|
|||
|
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | -0.003049 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.003137 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004620 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003414 |
|
|||
|
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.003276 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004583 |
|
|||
|
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.005832 |
|
|||
|
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.003195 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.004484 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.003369 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.002961 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003083 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.006323 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003243 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | -0.002960 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003803 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.003011 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.003729 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.003979 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003342 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004309 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | 0.002992 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003221 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004312 |
|
|||
|
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.003534 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.003995 |
|
|||
|
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003266 |
|
|||
|
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | -0.003003 |
|
|||
|
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | -0.003049 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009824 |
|
|||
|
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | 0.002978 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | -0.003288 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.004931 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.007600 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004554 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007142 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004729 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | -0.003003 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004554 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007142 |
|
|||
|
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.006824 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003344 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.003919 |
|
|||
|
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004490 |
|
|||
|
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.006824 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003344 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.003919 |
|
|||
|
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003660 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004729 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | 0.003003 |
|
|||
|
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003660 |
|
|||
|
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004490 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009824 |
|
|||
|
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | 0.002978 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | -0.003288 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.004931 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003689 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.004022 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004380 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003162 |
|
|||
|
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004589 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.010481 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.003017 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.005011 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.007598 |
|
|||
|
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003290 |
|
|||
|
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.004537 |
|
|||
|
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.006622 |
|
|||
|
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | 0.003260 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004583 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.010481 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.005011 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (+) 69950 | -0.002992 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.007598 |
|
|||
|
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.004537 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | -0.003003 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.006622 |
|
|||
|
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003641 |
|
|||
|
| 4 1 3 2 | 2 4 2 2 | 214 162 | (+) 70231 | -0.002926 |
|
|||
|
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.009996 |
|
|||
|
| 4 1 3 2 | 1 10 2 2 | 213 168 | (+) 70024 | -0.002926 |
|
|||
|
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003244 |
|
|||
|
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.009996 |
|
|||
|
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003244 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003641 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003689 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.004022 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004380 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004583 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.010481 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.005011 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (+) 80349 | -0.002992 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.007598 |
|
|||
|
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.004537 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | -0.003003 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.006622 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003162 |
|
|||
|
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004589 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.010481 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.003017 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.005011 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.007598 |
|
|||
|
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003290 |
|
|||
|
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.004537 |
|
|||
|
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.006622 |
|
|||
|
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | 0.003260 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003641 |
|
|||
|
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003641 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9362
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199472
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002906
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3794170544 10.3244632421
|
|||
|
2 0.4562831822 12.4160969794
|
|||
|
3 0.5158285038 14.0364076042
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.318468788114671
|
|||
|
@@ 2 2 -459.241602660280535
|
|||
|
@@ 2 3 -459.182057338649031
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9977 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0023 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6840
|
|||
|
|
|||
|
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 | | 0.962622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.077160 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196975
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4161 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3307 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0385
|
|||
|
|
|||
|
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 | | 0.869619 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.374857 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.199652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.043712 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.046230 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.054754 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197313
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8991
|
|||
|
|
|||
|
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 | | 0.431280 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.836746 |
|
|||
|
| 1 2 | 5 2 | 163 | | -0.209642 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.051369 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.034400 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.039355 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197187
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033427
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3687906294 10.0353035092
|
|||
|
2 0.4250932355 11.5673753575
|
|||
|
3 0.4996761477 13.5968796370
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.329095213096593
|
|||
|
@@ 2 2 -459.272792606934729
|
|||
|
@@ 2 3 -459.198209694730167
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1335 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2367 % / 0.6297 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6963
|
|||
|
|
|||
|
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 | | 0.947812 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.268843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.029470 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.021110 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.027826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199132
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5674 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3360 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1649 % / 0.4991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2315
|
|||
|
|
|||
|
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 | | 0.735846 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.531737 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.308357 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.016711 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.020742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9592
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199335
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016297
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1578 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2215 % / 0.6208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8505
|
|||
|
|
|||
|
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 | | 0.635180 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.709088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.018645 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.021153 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9527
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018355
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3794170544 10.3244632421
|
|||
|
2 0.4562831822 12.4160969794
|
|||
|
3 0.5158285038 14.0364076042
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.318468788114671
|
|||
|
@@ 3 2 -459.241602660280478
|
|||
|
@@ 3 3 -459.182057338649088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3245 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9977 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0023 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6840
|
|||
|
|
|||
|
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 | | 0.962622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.077160 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057760 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9674
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196975
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4161 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3307 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0385
|
|||
|
|
|||
|
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 | | 0.869619 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.374857 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.199652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.043712 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.054754 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.046230 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197313
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0364 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2067 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7933 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8991
|
|||
|
|
|||
|
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 | | 0.431280 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.836746 |
|
|||
|
| 1 3 | 5 2 | 185 | | -0.209642 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.039355 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.034400 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.051369 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197187
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033427
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3687906294 10.0353035092
|
|||
|
2 0.4250932355 11.5673753575
|
|||
|
3 0.4996761477 13.5968796370
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.329095213096593
|
|||
|
@@ 3 2 -459.272792606934956
|
|||
|
@@ 3 3 -459.198209694729883
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0353 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1335 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2367 % / 0.6297 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6963
|
|||
|
|
|||
|
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 | | 0.947812 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.268843 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.029470 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.027826 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.021110 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9863
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199132
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018617
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5674 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3360 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1649 % / 0.4991 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.2315
|
|||
|
|
|||
|
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 | | 0.735846 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.531737 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.308357 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.016711 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.020742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9592
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199335
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016297
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5969 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1578 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2215 % / 0.6208 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8505
|
|||
|
|
|||
|
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 | | 0.635180 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.709088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.021153 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024125 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.018645 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9527
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018355
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5254901553 14.2993145135
|
|||
|
2 0.5290625250 14.3965236385
|
|||
|
3 0.5858107222 15.9407206361
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.172395687213566
|
|||
|
@@ 4 2 -459.168823317493263
|
|||
|
@@ 4 3 -459.112075120280565
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1746 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8254 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8646
|
|||
|
|
|||
|
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 | | 0.691783 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.691782 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050259 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044750 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044750 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050259 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9829
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197154
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033618
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3965 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3158 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0213
|
|||
|
|
|||
|
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 | | 0.690473 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.690473 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.042032 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.042032 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.042032 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.042032 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9801
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197298
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032767
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.9407 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6729 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3271 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4786
|
|||
|
|
|||
|
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 | | 0.691200 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.691206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007198 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007198 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009319 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008744 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009319 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008744 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008286 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.023007 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.011725 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.010948 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.023007 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.010948 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008423 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.011647 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.019067 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.008038 |
|
|||
|
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.009479 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.013858 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.019067 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.009479 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.013858 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.023006 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.019068 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.010948 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.009479 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.013858 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008423 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008286 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.011647 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.023006 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.019068 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.011724 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.008037 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.010948 |
|
|||
|
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.009479 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.013858 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.006303 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008732 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.012841 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.007633 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007799 |
|
|||
|
| 1 1 3 2 | 24 14 1 1 | 161 129 | 28705 | -0.006218 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007799 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.006303 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.006303 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008733 |
|
|||
|
| 1 1 3 2 | 32 25 1 2 | 169 183 | 40755 | 0.006218 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008733 |
|
|||
|
| 1 1 3 2 | 35 25 2 2 | 215 183 | 40801 | 0.006217 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.006303 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008732 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | 0.012841 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007799 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.007633 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | 0.012841 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.012841 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | 42531 | 0.006217 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007799 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.007633 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.007633 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.007603 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.010225 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011489 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008956 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.007603 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008057 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.009426 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016331 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011395 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009156 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.013015 |
|
|||
|
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | 0.007323 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.011797 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.011882 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007078 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011489 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.021310 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011016 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011363 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.013015 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.007632 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007996 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008193 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007337 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.011883 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007078 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011488 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.007603 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.011882 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.010708 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.006562 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007078 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.012772 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009275 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.013015 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010761 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.010005 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008117 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.013015 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.010226 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011489 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008956 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.007603 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011016 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011362 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.013015 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.007632 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008057 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.009426 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010761 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.010005 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008117 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.013015 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.013015 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.011797 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.012773 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007996 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008193 |
|
|||
|
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | -0.007323 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.011882 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.010708 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.006562 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007078 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009274 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.013015 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.021312 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016330 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011394 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009156 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007337 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9859
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197659
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006102
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5135765981 13.9751301308
|
|||
|
2 0.5302574345 14.4290387804
|
|||
|
3 0.5579875011 15.1836122761
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.184309244428675
|
|||
|
@@ 4 2 -459.167628407976395
|
|||
|
@@ 4 3 -459.139898341406138
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2467 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1857 % / 0.5676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4782
|
|||
|
|
|||
|
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 | | 0.692330 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.692328 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.019363 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.019363 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9795
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199245
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017359
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.4290 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1346 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1964 % / 0.6690 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7028
|
|||
|
|
|||
|
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 | | 0.697830 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.697828 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024071 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024071 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9875
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199133
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018606
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1836 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4572 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1232 % / 0.4197 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.5357
|
|||
|
|
|||
|
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 | | 0.689719 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.689678 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003650 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003649 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004582 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004274 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004582 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004275 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003048 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004290 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006210 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.002994 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004004 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004208 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.010708 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005254 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005195 |
|
|||
|
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003391 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003364 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003309 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004186 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.008105 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004484 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006134 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004208 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.010708 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004188 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.008107 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005254 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004484 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006134 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003048 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004290 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006210 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005197 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.002994 |
|
|||
|
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003391 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004005 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003364 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003309 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003238 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005011 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003598 |
|
|||
|
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | -0.004806 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003598 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003417 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.004636 |
|
|||
|
| 1 1 3 2 | 32 25 1 2 | 169 183 | (-) 40755 | -0.003031 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004203 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003417 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.004765 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.004636 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.006186 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003803 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003817 |
|
|||
|
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | -0.004806 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006342 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.006186 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003239 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004763 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (-) 42531 | -0.003031 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003803 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | -0.004047 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005011 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003226 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003817 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004866 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.004969 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003367 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005607 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.004376 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.003725 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003294 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.003818 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (+) 74466 | 0.002952 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.004524 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006379 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005603 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004506 |
|
|||
|
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003380 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004530 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003415 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.010650 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.003931 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005244 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004373 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003279 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003823 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | 0.003136 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.003985 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003562 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003134 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005606 |
|
|||
|
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003600 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005266 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005837 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.005233 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003206 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003494 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.006100 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004107 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003671 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004495 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.006396 |
|
|||
|
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003384 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.004943 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003982 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003254 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003134 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003416 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004868 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.004972 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003368 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005609 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.004376 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.003725 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.003932 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005245 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004373 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003295 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.003819 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (+) 88588 | 0.002952 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.004524 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.004944 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003982 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003254 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003384 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004530 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005607 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.006101 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003279 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003823 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | 0.003137 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.003985 |
|
|||
|
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003380 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005267 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.005837 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.005233 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003206 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003495 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004495 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.006396 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.010652 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004108 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006380 |
|
|||
|
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003671 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003600 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005603 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004506 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199456
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002947
|
|||
|
|
|||
|
|
|||
|
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 : -459.6978858424792520
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -459.7072163065226391
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -459.7113918488100239
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -459.7113062167235853
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -459.7112802004999708
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -459.7112865135995889
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -459.7112859446692710
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -459.7112859371321747
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -459.711285937132
|
|||
|
Final 2-norm of the CC vector function: 8.79807525D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.3324024240
|
|||
|
|
|||
|
Total RSTAR energy: -459.6978858425
|
|||
|
|
|||
|
Total CCSD energy: -459.7112859371
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.5226533801 14.2221219335
|
|||
|
2 0.5644058014 15.3582631124
|
|||
|
3 0.5691443276 15.4872049693
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.188632557071628
|
|||
|
@@ 1 2 -459.146880135726917
|
|||
|
@@ 1 3 -459.142141609531052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2221 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8737 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5666
|
|||
|
|
|||
|
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 | | -0.690389 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.690389 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.053169 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.053169 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9792
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196849
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3583 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.1706 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.8294 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4392
|
|||
|
|
|||
|
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 | | -0.790032 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.351762 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.351762 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.046860 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.052438 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.046240 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.052438 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.046240 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9400
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195111
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043952
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9063 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0937 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3165
|
|||
|
|
|||
|
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 | | 0.535545 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.242672 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.540084 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.540084 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.060304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9658
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194840
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045139
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4911728075 13.3654919794
|
|||
|
2 0.5116016531 13.9213891438
|
|||
|
3 0.5218737379 14.2009067922
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.220113129593585
|
|||
|
@@ 1 2 -459.199684284075488
|
|||
|
@@ 1 3 -459.189412199191850
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3655 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2948 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2678 % / 0.4374 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8660
|
|||
|
|
|||
|
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 | | 0.663383 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.663383 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.031518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9387
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199294
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9214 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0766 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1689 % / 0.7545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3586
|
|||
|
|
|||
|
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 | | 0.690543 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.690543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.039533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199074
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019218
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2009 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2922 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1668 % / 0.5410 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8441
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | -0.656874 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.656874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.003781 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.003371 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004182 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004657 |
|
|||
|
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004152 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004234 |
|
|||
|
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.007219 |
|
|||
|
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.003950 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.005061 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.004087 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.003648 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.007568 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003371 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.003409 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003401 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.005560 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.003928 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.004699 |
|
|||
|
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | -0.003892 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003529 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005302 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | 0.003601 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003630 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005097 |
|
|||
|
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004109 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004848 |
|
|||
|
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003467 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.003781 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.003371 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004182 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004657 |
|
|||
|
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004152 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004234 |
|
|||
|
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.007219 |
|
|||
|
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.003950 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.005061 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.004087 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.003648 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.007568 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003371 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.003409 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003401 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.005560 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.003928 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.004699 |
|
|||
|
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | -0.003892 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003529 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005302 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | 0.003601 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003630 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005097 |
|
|||
|
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004109 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004848 |
|
|||
|
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003467 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012530 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.005807 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.008674 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005672 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007961 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004546 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005672 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007961 |
|
|||
|
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007355 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003422 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004064 |
|
|||
|
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004830 |
|
|||
|
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007355 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003422 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004064 |
|
|||
|
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003740 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004546 |
|
|||
|
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003740 |
|
|||
|
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004830 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012530 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.005807 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003701 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003780 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005102 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.003998 |
|
|||
|
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005391 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.012621 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.003859 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006503 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.010287 |
|
|||
|
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003806 |
|
|||
|
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.005964 |
|
|||
|
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008046 |
|
|||
|
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | 0.004077 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004234 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.012621 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006503 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.010287 |
|
|||
|
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.005964 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008046 |
|
|||
|
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003746 |
|
|||
|
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010417 |
|
|||
|
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003454 |
|
|||
|
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.010417 |
|
|||
|
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003454 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003746 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003701 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003780 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005102 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004234 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.012621 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006503 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.010287 |
|
|||
|
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.005964 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008046 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.003998 |
|
|||
|
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005391 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.012621 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.003859 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006503 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.010287 |
|
|||
|
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003806 |
|
|||
|
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.005964 |
|
|||
|
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008046 |
|
|||
|
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | 0.004077 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003746 |
|
|||
|
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003746 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9313
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199291
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003365
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3786482581 10.3035432313
|
|||
|
2 0.4533272074 12.3356608144
|
|||
|
3 0.5127210510 13.9518495112
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.332637679042136
|
|||
|
@@ 2 2 -459.257958729695531
|
|||
|
@@ 2 3 -459.198564886134136
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1636
|
|||
|
|
|||
|
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 | | 0.957413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.080971 |
|
|||
|
| 1 2 2 2 | 19 4 1 1 | 134 219 | 48748 | 0.038519 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.057004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196352
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4428 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5572 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2069
|
|||
|
|
|||
|
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 | | 0.856659 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.384815 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.207211 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.043326 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049160 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.058854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196411
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9518 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2644 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7356 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0764
|
|||
|
|
|||
|
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 | | 0.444462 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.822148 |
|
|||
|
| 1 2 | 5 2 | 163 | | -0.211042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.058206 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.042385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9608
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196229
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038655
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3677310874 10.0064719048
|
|||
|
2 0.4225131702 11.4971682081
|
|||
|
3 0.4975109591 13.5379618577
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.343554849748216
|
|||
|
@@ 2 2 -459.288772766931629
|
|||
|
@@ 2 3 -459.213774977996309
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0015 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2177 % / 0.7808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9573
|
|||
|
|
|||
|
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 | | 0.943481 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.279647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.031297 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.020028 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.028451 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198999
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4972 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1592 % / 0.6832 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8498
|
|||
|
|
|||
|
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 | | 0.729210 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.531852 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.314087 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.022826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9559
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5380 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9780 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2082 % / 0.8138 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8410
|
|||
|
|
|||
|
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 | | 0.639203 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.702552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.022121 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.025914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198975
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020219
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3786482581 10.3035432313
|
|||
|
2 0.4533272074 12.3356608144
|
|||
|
3 0.5127210510 13.9518495113
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.332637679041682
|
|||
|
@@ 3 2 -459.257958729695645
|
|||
|
@@ 3 3 -459.198564886133340
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3035 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3850 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6150 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1636
|
|||
|
|
|||
|
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 | | 0.957413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.080971 |
|
|||
|
| 3 2 1 2 | 21 12 1 2 | 21 250 | 55548 | 0.038519 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.057004 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9633
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196352
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4428 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5572 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2069
|
|||
|
|
|||
|
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 | | 0.856659 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.384815 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.207211 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.043326 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.058854 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196411
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037721
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9518 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2644 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7356 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0764
|
|||
|
|
|||
|
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 | | 0.444462 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.822148 |
|
|||
|
| 1 3 | 5 2 | 185 | | -0.211042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.042385 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.058206 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9608
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196229
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038655
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3677310874 10.0064719048
|
|||
|
2 0.4225131702 11.4971682081
|
|||
|
3 0.4975109591 13.5379618577
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.343554849747818
|
|||
|
@@ 3 2 -459.288772766930663
|
|||
|
@@ 3 3 -459.213774977996252
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0065 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0015 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2177 % / 0.7808 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9573
|
|||
|
|
|||
|
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 | | 0.943481 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.279647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.031297 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.028451 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.020028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9852
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198999
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019985
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4972 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1577 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1592 % / 0.6832 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8498
|
|||
|
|
|||
|
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 | | 0.729210 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.531852 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.314087 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.022826 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9559
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018356
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5380 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9780 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2082 % / 0.8138 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.8410
|
|||
|
|
|||
|
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 | | 0.639203 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.702552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.022121 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.025914 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9504
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198975
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020219
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5226533518 14.2221211636
|
|||
|
2 0.5262592828 14.3202435370
|
|||
|
3 0.5796989916 15.7744119866
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.188632585362257
|
|||
|
@@ 4 2 -459.185026654380010
|
|||
|
@@ 4 3 -459.131586945528795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2221 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2524 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7476 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0679
|
|||
|
|
|||
|
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 | | 0.688171 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.688171 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.057416 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.048581 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.048581 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.057416 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196217
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038718
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3202 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4499 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2123
|
|||
|
|
|||
|
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 | | 0.686534 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.686534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.045619 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.045619 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045619 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.045619 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9752
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037684
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7744 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4522 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5478 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2141
|
|||
|
|
|||
|
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 | | 0.686107 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.686110 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008369 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009842 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008368 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009842 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.009895 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.027268 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015088 |
|
|||
|
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.007958 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014129 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027268 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014129 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011264 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.015046 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.025295 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012099 |
|
|||
|
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.012557 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.016438 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.025295 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.012557 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016438 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027267 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.025295 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014129 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.012557 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016438 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011264 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.009895 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.015046 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.027267 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.025295 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015088 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.012099 |
|
|||
|
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.007958 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014129 |
|
|||
|
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.012557 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.016438 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.008286 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012677 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.014815 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.008978 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007767 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007767 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.008286 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.008286 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012677 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012677 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.008286 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012677 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | 0.014815 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007767 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.008978 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | 0.014815 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.014815 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007767 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.008978 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.008978 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009565 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.013185 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.019037 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009354 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011119 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009222 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009565 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008275 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.010459 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018387 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.011572 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009507 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018204 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013228 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.017188 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010552 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.019037 |
|
|||
|
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009222 |
|
|||
|
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009959 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.028815 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015197 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013738 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018204 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011378 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008729 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008020 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.017188 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010552 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.019037 |
|
|||
|
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009222 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009565 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017188 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.014206 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008471 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010552 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.013485 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009225 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018204 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010160 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008285 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008233 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018204 |
|
|||
|
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009959 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.013185 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.019037 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009354 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011119 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009222 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009565 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015197 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013737 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018204 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011378 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008275 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.010459 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010160 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008285 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008233 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018204 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018204 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013228 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.013485 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008729 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.017188 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.014206 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008471 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010552 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009225 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018204 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.028815 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018386 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.011572 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009507 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008020 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9838
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196420
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007534
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5116016727 13.9213896779
|
|||
|
2 0.5269245610 14.3383466802
|
|||
|
3 0.5539208129 15.0729520608
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.199684264448308
|
|||
|
@@ 4 2 -459.184361376090294
|
|||
|
@@ 4 3 -459.157365124265084
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9214 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0767 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1689 % / 0.7544 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3587
|
|||
|
|
|||
|
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 | | 0.690543 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.690543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.021551 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.021551 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9771
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199075
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019218
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3383 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9012 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1830 % / 0.9158 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4871
|
|||
|
|
|||
|
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 | | 0.696722 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.696722 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027561 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027561 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198898
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020965
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0730 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2390 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1243 % / 0.6368 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4193
|
|||
|
|
|||
|
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 | | 0.688148 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.688143 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003761 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003761 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004594 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005058 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004594 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005058 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003799 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004845 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006628 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003874 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004750 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.003867 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.013624 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007098 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005438 |
|
|||
|
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003607 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003891 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004459 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011806 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006232 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007752 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.003867 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.013624 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004459 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011806 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007098 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006232 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007752 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003799 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004845 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006628 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005438 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003874 |
|
|||
|
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003607 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004750 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003891 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005419 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003650 |
|
|||
|
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | -0.004977 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003650 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.004761 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.006859 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004374 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.004761 |
|
|||
|
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.003909 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.005354 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.006859 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.007514 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004092 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004630 |
|
|||
|
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | -0.004977 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006151 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.007514 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005066 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004092 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | -0.004166 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005419 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004630 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006374 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005252 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003824 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009761 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.004726 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.005527 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004669 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.004965 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004190 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005300 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006893 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005857 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004873 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004803 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003838 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.014389 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005182 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006493 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005868 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003707 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003811 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004597 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004137 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.004652 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.003527 |
|
|||
|
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003666 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005253 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.008849 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007170 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004253 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005333 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.007005 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004396 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003528 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004696 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009220 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005043 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003682 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.003527 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003839 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006374 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005252 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003824 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.009761 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.004726 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.005527 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004669 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.004965 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005182 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006493 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005868 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003707 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004190 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005300 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005043 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003682 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004803 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.004652 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.007004 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003811 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004597 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005253 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.008849 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007170 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004253 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005333 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003528 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004696 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009220 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.014389 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004396 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006893 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003666 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005858 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004873 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004137 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9756
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199238
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003490
|
|||
|
|
|||
|
|
|||
|
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 : -459.7112859371321747
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -459.7212847871322197
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -459.7216561990454124
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -459.7218007013208307
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -459.7218024325015904
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -459.7217985426398172
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -459.7217991801322228
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -459.7217992290451889
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -459.7217992279933014
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -459.721799227993
|
|||
|
Final 2-norm of the CC vector function: 6.31762408D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.3324024240
|
|||
|
|
|||
|
Total RSTAR energy: -459.7112859371
|
|||
|
|
|||
|
Total CC3 energy: -459.7217992280
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.569144
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5203709957 14.1600150967
|
|||
|
2 0.5608116792 15.2604620729
|
|||
|
3 0.5649384937 15.3727584067
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.201428232257456
|
|||
|
@@ 1 2 -459.160987548766741
|
|||
|
@@ 1 3 -459.156860734305440
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1600 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0907
|
|||
|
|
|||
|
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 | | -0.688426 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.688426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059833 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196250
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7445 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2555 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8712
|
|||
|
|
|||
|
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 | | -0.806198 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.327477 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.327477 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055799 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065087 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.055385 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.065087 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.055385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9392
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193643
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6771 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8491
|
|||
|
|
|||
|
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 | | 0.464524 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.246147 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.566510 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.566510 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.077136 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193574
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050291
|
|||
|
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= 0.564938
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520373 14.160069
|
|||
|
2 0.560813 15.260501
|
|||
|
3 0.564940 15.372787
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.156859689293924
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1601 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0907
|
|||
|
|
|||
|
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 | | -0.688426 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.688426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059833 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196250
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2605 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7449 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2551 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8713
|
|||
|
|
|||
|
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 | | -0.806131 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.327557 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.327557 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055794 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065083 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.055380 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.065083 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.055380 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9392
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193644
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050020
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3728 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6762 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3238 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8488
|
|||
|
|
|||
|
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 | | 0.464755 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.246108 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.566418 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.566418 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.077123 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9613
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193573
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050295
|
|||
|
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= 0.560813
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520375 14.160122
|
|||
|
2 0.560823 15.260768
|
|||
|
|
|||
|
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.160976293951819
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1601 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2847 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7153 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0907
|
|||
|
|
|||
|
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 | | -0.688426 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.688426 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059833 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196250
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2608 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7490 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8726
|
|||
|
|
|||
|
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 | | -0.806158 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.327556 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.327556 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.055772 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065041 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | 0.055359 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.065041 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | 0.055359 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9392
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193648
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050004
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.520375
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520429 14.161588
|
|||
|
|
|||
|
Converged root to diff. -0.000054 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.201370443748317
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1616 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2953 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7047 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0983
|
|||
|
|
|||
|
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 | | -0.688465 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.688465 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059696 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9773
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196260
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038495
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.521874
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4903581960 13.3433252714
|
|||
|
2 0.5099044374 13.8752055563
|
|||
|
3 0.5215869046 14.1931016590
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.231441032010480
|
|||
|
@@ 1 2 -459.211894790599899
|
|||
|
@@ 1 3 -459.200212323427536
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3433 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1604 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3401 % / 0.4995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8678
|
|||
|
|
|||
|
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 | | 0.664471 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.664471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9405
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199159
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8752 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8791 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2044 % / 0.9166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3920
|
|||
|
|
|||
|
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 | | 0.690552 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.690552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1847 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1923 % / 0.6229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0299
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | -0.656266 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.656266 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.003938 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004049 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.003754 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004625 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005247 |
|
|||
|
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004398 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004541 |
|
|||
|
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.007827 |
|
|||
|
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004179 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.006541 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.005132 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.004210 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003838 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.008811 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003633 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.004095 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003836 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.006286 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004317 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.005088 |
|
|||
|
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | -0.004110 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003713 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005496 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | 0.003841 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003928 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005482 |
|
|||
|
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004268 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005361 |
|
|||
|
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003676 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004049 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.003754 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004625 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005247 |
|
|||
|
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004398 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004541 |
|
|||
|
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.007827 |
|
|||
|
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004179 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.006541 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.005132 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.004210 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003838 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.008811 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003633 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.004095 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003836 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.006286 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004317 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.005088 |
|
|||
|
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | -0.004110 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003713 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005496 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | 0.003841 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003928 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005482 |
|
|||
|
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004268 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005361 |
|
|||
|
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003676 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014002 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006159 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009852 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006808 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009264 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004781 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006808 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009264 |
|
|||
|
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008046 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003780 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004422 |
|
|||
|
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005060 |
|
|||
|
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008046 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003780 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004422 |
|
|||
|
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003927 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004781 |
|
|||
|
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003927 |
|
|||
|
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005060 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014002 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006159 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003776 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003956 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005275 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004283 |
|
|||
|
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005921 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.013572 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004084 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006780 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.003627 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.011262 |
|
|||
|
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.004104 |
|
|||
|
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006235 |
|
|||
|
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008393 |
|
|||
|
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | 0.004224 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004541 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013572 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006780 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.011262 |
|
|||
|
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006235 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008393 |
|
|||
|
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003863 |
|
|||
|
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011012 |
|
|||
|
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.011012 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003863 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003776 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003956 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005275 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004541 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013572 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006780 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.011262 |
|
|||
|
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006235 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008393 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004283 |
|
|||
|
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005921 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.013572 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.004084 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006780 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.003627 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.011262 |
|
|||
|
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.004104 |
|
|||
|
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006235 |
|
|||
|
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008393 |
|
|||
|
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | 0.004224 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003863 |
|
|||
|
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9308
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199183
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003612
|
|||
|
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= 0.521587
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.490358 13.343324
|
|||
|
2 0.509904 13.875204
|
|||
|
3 0.521587 14.193103
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.200212277144090
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3433 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1604 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3401 % / 0.4995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8678
|
|||
|
|
|||
|
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 | | 0.664471 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.664471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9405
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199159
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8752 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8791 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2044 % / 0.9166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3920
|
|||
|
|
|||
|
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 | | 0.690552 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.690552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021175
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1847 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1923 % / 0.6229 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0299
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | -0.656267 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.656267 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | (-) 15398 | -0.003938 |
|
|||
|
| 2 1 2 1 | 5 1 2 4 | 243 130 | (-) 29533 | -0.004049 |
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | -0.003754 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004625 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005247 |
|
|||
|
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | 0.004398 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | 0.004541 |
|
|||
|
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.007827 |
|
|||
|
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004179 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.006541 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | (-) 28853 | 0.005132 |
|
|||
|
| 2 1 2 1 | 4 1 2 5 | 242 173 | (-) 29334 | -0.004210 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003838 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | 0.008811 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003633 |
|
|||
|
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.004095 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.003836 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.006286 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | 0.004317 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | -0.005088 |
|
|||
|
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | -0.004110 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003713 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005496 |
|
|||
|
| 2 1 2 1 | 2 5 2 5 | 240 177 | (-) 28857 | 0.003841 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003928 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005482 |
|
|||
|
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | -0.004268 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.005361 |
|
|||
|
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003676 |
|
|||
|
| 3 1 3 1 | 5 1 2 4 | 289 130 | (-) 41746 | -0.004049 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | -0.003754 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004625 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005247 |
|
|||
|
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | 0.004398 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | -0.004541 |
|
|||
|
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.007827 |
|
|||
|
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004179 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.006541 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | (-) 40928 | 0.005132 |
|
|||
|
| 3 1 3 1 | 4 1 2 5 | 288 173 | (-) 41501 | -0.004210 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003838 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | 0.008811 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003633 |
|
|||
|
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.004095 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.003836 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.006286 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | 0.004317 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | -0.005088 |
|
|||
|
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | -0.004110 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003713 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005496 |
|
|||
|
| 3 1 3 1 | 2 5 2 5 | 286 177 | (-) 40932 | 0.003841 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003928 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005482 |
|
|||
|
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | -0.004268 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.005361 |
|
|||
|
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003676 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014002 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | -0.006159 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.009852 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006808 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009264 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004781 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006808 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009264 |
|
|||
|
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008046 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | -0.003780 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | -0.004422 |
|
|||
|
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005060 |
|
|||
|
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008046 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | -0.003780 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | 0.004422 |
|
|||
|
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003927 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004781 |
|
|||
|
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003927 |
|
|||
|
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005060 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014002 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | -0.006159 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003776 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | -0.003956 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005275 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | 0.004283 |
|
|||
|
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005921 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | -0.013572 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004084 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | 0.006780 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | -0.003627 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | 0.011262 |
|
|||
|
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.004104 |
|
|||
|
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | -0.006235 |
|
|||
|
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008393 |
|
|||
|
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | 0.004224 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | 0.004541 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | 0.013572 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | -0.006780 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | -0.011262 |
|
|||
|
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | 0.006235 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008393 |
|
|||
|
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003863 |
|
|||
|
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011012 |
|
|||
|
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.011012 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003863 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003776 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | -0.003956 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005275 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | 0.004541 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | 0.013572 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | -0.006780 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | -0.011262 |
|
|||
|
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | 0.006235 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008393 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | 0.004283 |
|
|||
|
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005921 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | 0.013572 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.004084 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | -0.006780 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | -0.003627 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | -0.011262 |
|
|||
|
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.004104 |
|
|||
|
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | 0.006235 |
|
|||
|
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008393 |
|
|||
|
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | 0.004224 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003863 |
|
|||
|
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003863 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9308
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199183
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003612
|
|||
|
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= 0.509904
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.490356 13.343264
|
|||
|
2 0.509901 13.875125
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.211897756612075
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3433 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1604 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3401 % / 0.4995 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8678
|
|||
|
|
|||
|
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 | | 0.664471 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.664471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9405
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199159
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018326
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8791 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2044 % / 0.9166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3920
|
|||
|
|
|||
|
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 | | 0.690552 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.690552 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046567 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021175
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.490356
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.490378 13.343867
|
|||
|
|
|||
|
Converged root to diff. -0.000022 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.231421116739909
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3439 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1618 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3392 % / 0.4989 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8770
|
|||
|
|
|||
|
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 | | 0.664479 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.664479 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.037485 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9405
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199160
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018310
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.512721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3760285709 10.2322579164
|
|||
|
2 0.4513005893 12.2805137309
|
|||
|
3 0.5105520767 13.8928287174
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.345770657103515
|
|||
|
@@ 2 2 -459.270498638644995
|
|||
|
@@ 2 3 -459.211247151323903
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2323 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6386
|
|||
|
|
|||
|
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 | | 0.953519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093305 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195508
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7722
|
|||
|
|
|||
|
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 | | 0.858524 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.376701 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.203206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052380 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.056736 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.067353 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041018
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6355
|
|||
|
|
|||
|
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 | | 0.433225 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.823573 |
|
|||
|
| 1 2 | 5 2 | 163 | | -0.211165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.066118 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042175
|
|||
|
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= 0.510552
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.376029 10.232283
|
|||
|
2 0.451302 12.280556
|
|||
|
3 0.510553 13.892866
|
|||
|
|
|||
|
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 -459.211245764692706
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2323 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6386
|
|||
|
|
|||
|
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 | | 0.953520 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.093305 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.069097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195508
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2806 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7722
|
|||
|
|
|||
|
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 | | 0.858526 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.376697 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.203204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052380 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.056736 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.067353 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041018
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6355
|
|||
|
|
|||
|
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 | | 0.433218 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.823577 |
|
|||
|
| 1 2 | 5 2 | 163 | | -0.211166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.066118 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.047428 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042175
|
|||
|
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= 0.451302
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.376095 10.234063
|
|||
|
2 0.451371 12.282426
|
|||
|
|
|||
|
Converged root to diff. -0.000069 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.270428358230674
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2341 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5799 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4201 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6501
|
|||
|
|
|||
|
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 | | 0.953633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092955 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8080 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1920 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7807
|
|||
|
|
|||
|
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 | | 0.858621 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.376694 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.203171 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.052147 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.056558 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.067147 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195763
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040949
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.376095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.376175 10.236234
|
|||
|
|
|||
|
Converged root to diff. -0.000080 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.345624535603463
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6041 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3959 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6635
|
|||
|
|
|||
|
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 | | 0.953761 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.092555 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | 0.068335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041933
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.497511
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3658039981 9.9540331367
|
|||
|
2 0.4215766282 11.4716836029
|
|||
|
3 0.4956991118 13.4886589845
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.355995229934479
|
|||
|
@@ 2 2 -459.300222599830079
|
|||
|
@@ 2 3 -459.226100116164901
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9540 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7609 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2804 % / 0.9587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9277
|
|||
|
|
|||
|
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 | | 0.944054 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.274219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.036336 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024875 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034442 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198757
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0011 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1937 % / 0.8051 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9556
|
|||
|
|
|||
|
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 | | 0.735792 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.527969 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.310067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020688 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198999
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4887 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7463 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2651 % / 0.9885 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8751
|
|||
|
|
|||
|
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 | | 0.632096 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.707315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.022739 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026293 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198742
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022393
|
|||
|
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= 0.495699
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365803 9.953999
|
|||
|
2 0.421576 11.471680
|
|||
|
3 0.495698 13.488634
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.226101045381824
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9540 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7609 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2804 % / 0.9587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9277
|
|||
|
|
|||
|
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 | | 0.944056 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.274213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.036336 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024875 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034442 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198757
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0011 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1937 % / 0.8051 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9556
|
|||
|
|
|||
|
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 | | 0.735796 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.527968 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.310065 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020688 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198999
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7464 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2651 % / 0.9885 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8751
|
|||
|
|
|||
|
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 | | 0.632089 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.707320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | 0.022739 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.026293 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.029762 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198742
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022393
|
|||
|
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= 0.421576
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365870 9.955818
|
|||
|
2 0.421644 11.473506
|
|||
|
|
|||
|
Converged root to diff. -0.000067 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.300155634623820
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7683 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2784 % / 0.9533 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9548
|
|||
|
|
|||
|
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 | | 0.944102 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.274196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.036161 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024694 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034231 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198764
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1928 % / 0.8022 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9749
|
|||
|
|
|||
|
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 | | 0.735850 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.527952 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.310030 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.020598 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.026375 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199002
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019950
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.365870
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365919 9.957175
|
|||
|
|
|||
|
Converged root to diff. -0.000050 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.355879761533288
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7732 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2771 % / 0.9498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9728
|
|||
|
|
|||
|
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 | | 0.944137 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.274175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.036052 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | 0.024587 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | -0.034104 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198769
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022152
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.512721
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3760285709 10.2322579164
|
|||
|
2 0.4513005894 12.2805137310
|
|||
|
3 0.5105520767 13.8928287173
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.345770657103685
|
|||
|
@@ 3 2 -459.270498638643289
|
|||
|
@@ 3 3 -459.211247151327655
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2323 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6386
|
|||
|
|
|||
|
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 | | 0.953519 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093305 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069096 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195508
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2805 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7722
|
|||
|
|
|||
|
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 | | 0.858524 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.376701 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.203206 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052380 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.067353 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.056736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041018
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6355
|
|||
|
|
|||
|
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 | | 0.433225 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.823573 |
|
|||
|
| 1 3 | 5 2 | 185 | | -0.211165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047429 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.066118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042175
|
|||
|
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= 0.510552
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.376029 10.232283
|
|||
|
2 0.451302 12.280556
|
|||
|
3 0.510553 13.892866
|
|||
|
|
|||
|
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 -459.211245764693444
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2323 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5588 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4412 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6386
|
|||
|
|
|||
|
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 | | 0.953520 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.093305 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.069097 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195508
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042148
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2806 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7938 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2062 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7722
|
|||
|
|
|||
|
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 | | 0.858526 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.376697 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.203204 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052380 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.067353 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.056736 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195749
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041018
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8929 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5532 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4468 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6355
|
|||
|
|
|||
|
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 | | 0.433218 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.823577 |
|
|||
|
| 1 3 | 5 2 | 185 | | -0.211166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.047428 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.066118 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9577
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195503
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042175
|
|||
|
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= 0.451302
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.376095 10.234063
|
|||
|
2 0.451371 12.282426
|
|||
|
|
|||
|
Converged root to diff. -0.000069 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.270428358231300
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2341 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5799 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4201 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6501
|
|||
|
|
|||
|
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 | | 0.953633 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092955 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068742 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195530
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042048
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2824 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8080 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1920 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7807
|
|||
|
|
|||
|
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 | | 0.858621 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.376694 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.203171 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.052147 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.067147 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.056558 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9648
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195763
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040949
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.376095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.376175 10.236234
|
|||
|
|
|||
|
Converged root to diff. -0.000080 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.345624535603349
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2362 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6041 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3959 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6635
|
|||
|
|
|||
|
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 | | 0.953761 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.092555 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | 0.068335 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9607
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195555
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041933
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.497511
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3658039981 9.9540331367
|
|||
|
2 0.4215766282 11.4716836029
|
|||
|
3 0.4956991118 13.4886589845
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.355995229934592
|
|||
|
@@ 3 2 -459.300222599830306
|
|||
|
@@ 3 3 -459.226100116166378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9540 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7609 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2804 % / 0.9587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9277
|
|||
|
|
|||
|
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 | | 0.944054 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.274219 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.036336 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034442 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198757
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0011 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1937 % / 0.8051 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9556
|
|||
|
|
|||
|
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 | | 0.735792 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.527969 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.310067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020688 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198999
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4887 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7463 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2651 % / 0.9885 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8751
|
|||
|
|
|||
|
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 | | 0.632096 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.707315 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026293 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029762 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.022739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198742
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022393
|
|||
|
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= 0.495699
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365803 9.953999
|
|||
|
2 0.421576 11.471680
|
|||
|
3 0.495698 13.488634
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.226101045382279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9540 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7609 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2804 % / 0.9587 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9277
|
|||
|
|
|||
|
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 | | 0.944056 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.274213 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.036336 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034442 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198757
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022263
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4717 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0011 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1937 % / 0.8051 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9556
|
|||
|
|
|||
|
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 | | 0.735796 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.527968 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.310065 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020688 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026468 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198999
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019989
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4886 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7464 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2651 % / 0.9885 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8751
|
|||
|
|
|||
|
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 | | 0.632089 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.707320 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.026293 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.029762 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | -0.022739 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9497
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198742
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022393
|
|||
|
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= 0.421576
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365870 9.955818
|
|||
|
2 0.421644 11.473506
|
|||
|
|
|||
|
Converged root to diff. -0.000067 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.300155634624616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7683 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2784 % / 0.9533 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9548
|
|||
|
|
|||
|
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 | | 0.944102 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.274196 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.036161 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034231 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024694 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198764
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022196
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4735 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0050 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1928 % / 0.8022 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9749
|
|||
|
|
|||
|
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 | | 0.735850 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.527952 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.310030 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.020598 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.026375 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199002
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019950
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.365870
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.365919 9.957175
|
|||
|
|
|||
|
Converged root to diff. -0.000050 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.355879761533402
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9572 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7732 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2771 % / 0.9498 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.9728
|
|||
|
|
|||
|
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 | | 0.944137 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.274175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.036052 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | -0.034104 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | -0.024587 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9847
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198769
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022152
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.579699
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5203585780 14.1596771936
|
|||
|
2 0.5240115022 14.2590783165
|
|||
|
3 0.5787176833 15.7477092283
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.201440649968049
|
|||
|
@@ 4 2 -459.197787725803209
|
|||
|
@@ 4 3 -459.143081544733377
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5030 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4970 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6084
|
|||
|
|
|||
|
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 | | 0.685626 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.685626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063139 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056100 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056100 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195451
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6836 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7082
|
|||
|
|
|||
|
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 | | 0.684117 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.684117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053285 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053285 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053285 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195636
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9655 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8771
|
|||
|
|
|||
|
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 | | 0.684766 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.684766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008735 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010088 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008735 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010088 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010733 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.029070 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015953 |
|
|||
|
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008248 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014626 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029070 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014626 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012695 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.016903 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.027581 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012999 |
|
|||
|
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.013130 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017160 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.027581 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.013130 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017160 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029070 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.027581 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014626 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.013130 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017160 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012695 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010733 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.016903 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.029070 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.027581 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015953 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.012999 |
|
|||
|
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008248 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014626 |
|
|||
|
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.013130 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017160 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.009615 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014206 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015930 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009287 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008322 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008322 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.009615 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.009615 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014206 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014206 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.009615 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014206 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | 0.015930 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008322 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009287 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | 0.015930 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015930 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008322 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009287 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009287 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009937 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015135 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020894 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009965 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012121 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009738 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009937 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.009071 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.011319 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020044 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012257 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009960 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018843 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013882 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018357 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011011 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.020894 |
|
|||
|
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009738 |
|
|||
|
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.010112 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.032434 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016325 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014612 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018843 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011722 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009088 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008361 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018357 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011011 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.020894 |
|
|||
|
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009738 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009937 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018357 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.015195 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008843 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011011 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.016166 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010105 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018843 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011062 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008606 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008517 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018843 |
|
|||
|
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.010112 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015135 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020894 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009965 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012121 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009738 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009937 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016325 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014612 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018843 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011722 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.009071 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.011319 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011062 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008606 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008517 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018843 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018843 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013883 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.016166 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009088 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018357 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.015195 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008843 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011011 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010105 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018843 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.032434 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020044 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012257 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009960 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195924
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008034
|
|||
|
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= 0.578718
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520359 14.159698
|
|||
|
2 0.524012 14.259095
|
|||
|
3 0.578718 15.747731
|
|||
|
|
|||
|
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 -459.143080745615691
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1597 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5030 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4970 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6084
|
|||
|
|
|||
|
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 | | 0.685626 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.685626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063139 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.056100 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.056100 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195451
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2591 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6836 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3164 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7082
|
|||
|
|
|||
|
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 | | 0.684117 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.684117 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053285 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053285 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053285 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053285 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9733
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195636
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041552
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7477 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9655 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0345 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8771
|
|||
|
|
|||
|
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 | | 0.684766 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.684766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008735 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010088 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008735 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010088 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010733 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.029070 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.015953 |
|
|||
|
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008248 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014626 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029070 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014626 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012695 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.016903 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.027581 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | -0.012999 |
|
|||
|
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.013130 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017160 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.027581 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.013130 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017160 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029070 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.027581 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014626 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.013130 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017160 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012695 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010733 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.016903 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.029070 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.027581 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | -0.015953 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | 0.012999 |
|
|||
|
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008248 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014626 |
|
|||
|
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.013130 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017160 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.009615 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.014206 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | 0.015930 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009287 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008322 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008322 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.009615 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.009615 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.014206 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.014206 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.009615 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.014206 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | 0.015930 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008322 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009287 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | 0.015930 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | -0.015930 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008322 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009287 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009287 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.009937 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.015135 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020894 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | -0.009965 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012121 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009738 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.009937 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.009071 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.011319 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020044 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | 0.012257 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009960 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018843 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | 0.013883 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018357 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011011 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.020894 |
|
|||
|
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009738 |
|
|||
|
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.010112 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.032434 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016325 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014612 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018843 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.011722 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009088 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008361 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018357 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011011 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.020894 |
|
|||
|
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009738 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.009937 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018357 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.015195 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008843 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011011 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.016166 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010105 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018843 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011062 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | 0.008606 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008517 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018843 |
|
|||
|
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.010112 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.015135 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020894 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | 0.009965 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012121 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009738 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.009937 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016325 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014612 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018843 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.011722 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.009071 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.011319 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011062 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | -0.008606 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008517 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018843 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018843 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | -0.013883 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.016166 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009088 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018357 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | -0.015195 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008843 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011011 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010105 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018843 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.032434 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020044 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | -0.012257 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009960 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9840
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195924
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008034
|
|||
|
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= 0.524012
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520424 14.161471
|
|||
|
2 0.524068 14.260624
|
|||
|
|
|||
|
Converged root to diff. -0.000056 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.197730932143600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1615 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5190 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6170
|
|||
|
|
|||
|
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 | | 0.685685 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.685685 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063002 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055928 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055928 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195468
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042337
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6991 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3009 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7171
|
|||
|
|
|||
|
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 | | 0.684175 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.684175 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053117 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053117 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053117 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9734
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195652
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041477
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.520424
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.520427 14.161546
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.201371985786182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1615 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5190 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4810 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6170
|
|||
|
|
|||
|
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 | | 0.685685 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.685685 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.063002 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.055928 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.055928 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.063002 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195468
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042337
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.553921
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5098751542 13.8744087193
|
|||
|
2 0.5249982534 14.2859291821
|
|||
|
3 0.5537120128 15.0672703211
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.211924073821876
|
|||
|
@@ 4 2 -459.196800974618611
|
|||
|
@@ 4 3 -459.168087215225512
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8744 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8767 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2048 % / 0.9185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3820
|
|||
|
|
|||
|
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 | | 0.690542 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.690542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025401 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021263 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021263 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198874
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6635 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2260 % / 1.1105 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5919
|
|||
|
|
|||
|
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 | | 0.696073 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.696073 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030653 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030653 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198659
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0673 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1289 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1444 % / 0.7266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6679
|
|||
|
|
|||
|
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 | | 0.688805 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.688805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003819 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003819 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004769 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005188 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004769 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005188 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004020 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005255 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007063 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004096 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004926 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004076 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014546 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007373 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.006017 |
|
|||
|
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003927 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004054 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004806 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012928 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006517 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008099 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004076 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014546 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004806 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012928 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007373 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006517 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008099 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004020 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005255 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007063 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.006017 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004096 |
|
|||
|
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003927 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004926 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004054 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005689 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003868 |
|
|||
|
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | -0.005274 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003868 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.005591 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.007750 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.005241 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.005591 |
|
|||
|
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004751 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.006232 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.007750 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.008156 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004283 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004802 |
|
|||
|
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | -0.005274 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006821 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.008156 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005443 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004283 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | -0.004436 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005689 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004802 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007300 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005963 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004219 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010777 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005076 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.006001 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004957 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005182 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004583 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005741 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.007542 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006214 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005099 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005065 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004324 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016341 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005655 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006969 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006120 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003863 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003734 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004017 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004782 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004318 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003837 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005661 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004079 |
|
|||
|
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003953 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005621 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009525 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007671 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004449 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005597 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008181 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004840 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003796 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005093 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009576 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005455 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003766 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003837 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004079 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004324 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007300 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005963 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004219 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010777 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005076 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.006001 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004957 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005182 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005655 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006969 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006120 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003863 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004583 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005741 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005455 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003766 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005065 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005661 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008181 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003734 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004017 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004782 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005621 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009525 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007671 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004449 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005597 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003796 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005093 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009576 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016341 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004840 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.007542 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003953 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006214 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005099 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199127
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003733
|
|||
|
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= 0.553712
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.509875 13.874407
|
|||
|
2 0.524998 14.285927
|
|||
|
3 0.553712 15.067271
|
|||
|
|
|||
|
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 -459.168087176013955
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8744 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8767 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2048 % / 0.9185 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3820
|
|||
|
|
|||
|
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 | | 0.690542 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.690542 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025401 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021263 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021263 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025401 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198874
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021197
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2859 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6635 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2260 % / 1.1105 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5919
|
|||
|
|
|||
|
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 | | 0.696073 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.696073 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030653 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030653 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198659
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.0673 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1289 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1444 % / 0.7266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6679
|
|||
|
|
|||
|
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 | | 0.688805 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.688805 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.003819 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.003819 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004769 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005188 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004769 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005188 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004020 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005255 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007063 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004096 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004926 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004076 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014546 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007373 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.006017 |
|
|||
|
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003927 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004054 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004806 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012928 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006517 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.008099 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004076 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014546 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004806 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012928 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007373 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006517 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.008099 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004020 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005255 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007063 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.006017 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004096 |
|
|||
|
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003927 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004926 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004054 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005689 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | -0.003868 |
|
|||
|
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | -0.005274 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | 0.003868 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.005591 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.007750 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.005241 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.005591 |
|
|||
|
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004751 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.006232 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.007750 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.008156 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004283 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004802 |
|
|||
|
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | -0.005274 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006821 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.008156 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005443 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004283 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | -0.004436 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005689 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004802 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007300 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005963 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004219 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010777 |
|
|||
|
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | -0.005076 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | 0.006001 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004957 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005182 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004583 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | -0.005741 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.007542 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006214 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005099 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005065 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.004324 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.016341 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005655 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006969 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006120 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003863 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003734 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004017 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | -0.004782 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004318 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.003837 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005661 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | 0.004079 |
|
|||
|
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003953 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005621 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009525 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007671 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004449 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005597 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.008181 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004840 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003796 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005093 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009576 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005455 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003766 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.003837 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | 0.004079 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.004324 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007300 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005963 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004219 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010777 |
|
|||
|
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | -0.005076 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | 0.006001 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004957 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005182 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005655 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006969 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006120 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003863 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004583 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | -0.005741 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005455 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003766 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005065 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005661 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.008181 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003734 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004017 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | -0.004782 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005621 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009525 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007671 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004449 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005597 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003796 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005093 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009576 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.016341 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004840 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.007542 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003953 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006214 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005099 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004318 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9770
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199127
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003733
|
|||
|
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= 0.524998
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.509902 13.875129
|
|||
|
2 0.525029 14.286769
|
|||
|
|
|||
|
Converged root to diff. -0.000031 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.196770103917800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8751 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8787 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2044 % / 0.9170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3904
|
|||
|
|
|||
|
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 | | 0.690551 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.690551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025361 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021227 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021227 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021179
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2868 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6660 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2256 % / 1.1084 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.6000
|
|||
|
|
|||
|
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 | | 0.696083 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.696083 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030616 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030616 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9854
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198661
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023100
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.509902
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.509898 13.875027
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.211901349642858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8750 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8787 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2044 % / 0.9170 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3904
|
|||
|
|
|||
|
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 | | 0.690551 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.690551 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.025361 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.021227 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.021227 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.025361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9777
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198876
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021179
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.3324024240
|
|||
|
Total MP2 energy: -459.6967284272
|
|||
|
Total CC2 energy: -459.6978858425
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5254901 | 14.29931 | 115331.743 | 97.67 |
|
|||
|
| ^1A1 | 2 | 0.5674440 | 15.44094 | 124539.564 | 96.97 |
|
|||
|
| ^1A1 | 3 | 0.5732499 | 15.59892 | 125813.820 | 95.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4924942 | 13.40145 | 108089.977 | 99.42 |
|
|||
|
| ^3A1 | 2 | 0.5135760 | 13.97511 | 112716.898 | 99.25 |
|
|||
|
| ^3A1 | 3 | 0.5250970 | 14.28862 | 115245.471 | 99.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3794171 | 10.32446 | 83272.417 | 97.00 |
|
|||
|
| ^1B1 | 2 | 0.4562832 | 12.41610 | 100142.582 | 97.33 |
|
|||
|
| ^1B1 | 3 | 0.5158285 | 14.03641 | 113211.270 | 97.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3687906 | 10.03530 | 80940.187 | 99.13 |
|
|||
|
| ^3B1 | 2 | 0.4250932 | 11.56738 | 93297.180 | 99.34 |
|
|||
|
| ^3B1 | 3 | 0.4996761 | 13.59688 | 109666.237 | 99.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3794171 | 10.32446 | 83272.417 | 97.00 |
|
|||
|
| ^1B2 | 2 | 0.4562832 | 12.41610 | 100142.582 | 97.33 |
|
|||
|
| ^1B2 | 3 | 0.5158285 | 14.03641 | 113211.270 | 97.21 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3687906 | 10.03530 | 80940.187 | 99.13 |
|
|||
|
| ^3B2 | 2 | 0.4250932 | 11.56738 | 93297.180 | 99.34 |
|
|||
|
| ^3B2 | 3 | 0.4996761 | 13.59688 | 109666.237 | 99.16 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5254902 | 14.29931 | 115331.757 | 97.17 |
|
|||
|
| ^1A2 | 2 | 0.5290625 | 14.39652 | 116115.802 | 97.32 |
|
|||
|
| ^1A2 | 3 | 0.5858107 | 15.94072 | 128570.591 | 97.67 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.5135766 | 13.97513 | 112717.033 | 99.25 |
|
|||
|
| ^3A2 | 2 | 0.5302574 | 14.42904 | 116378.054 | 99.13 |
|
|||
|
| ^3A2 | 3 | 0.5579875 | 15.18361 | 122464.100 | 99.46 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.1723957525
|
|||
|
2 ^1A1 -459.1304418334
|
|||
|
3 ^1A1 -459.1246358950
|
|||
|
1 ^3A1 -459.2053916643
|
|||
|
2 ^3A1 -459.1843098627
|
|||
|
3 ^3A1 -459.1727888354
|
|||
|
1 ^1B1 -459.3184687881
|
|||
|
2 ^1B1 -459.2416026603
|
|||
|
3 ^1B1 -459.1820573386
|
|||
|
1 ^3B1 -459.3290952131
|
|||
|
2 ^3B1 -459.2727926069
|
|||
|
3 ^3B1 -459.1982096947
|
|||
|
1 ^1B2 -459.3184687881
|
|||
|
2 ^1B2 -459.2416026603
|
|||
|
3 ^1B2 -459.1820573386
|
|||
|
1 ^3B2 -459.3290952131
|
|||
|
2 ^3B2 -459.2727926069
|
|||
|
3 ^3B2 -459.1982096947
|
|||
|
1 ^1A2 -459.1723956872
|
|||
|
2 ^1A2 -459.1688233175
|
|||
|
3 ^1A2 -459.1120751203
|
|||
|
1 ^3A2 -459.1843092444
|
|||
|
2 ^3A2 -459.1676284080
|
|||
|
3 ^3A2 -459.1398983414
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.3324024240
|
|||
|
Total RSTAR energy: -459.6978858425
|
|||
|
Total CCSD energy: -459.7112859371
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5226534 | 14.22212 | 114709.157 | 96.87 |
|
|||
|
| ^1A1 | 2 | 0.5644058 | 15.35826 | 123872.754 | 95.17 |
|
|||
|
| ^1A1 | 3 | 0.5691443 | 15.48720 | 124912.740 | 94.91 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4911728 | 13.36549 | 107799.970 | 99.29 |
|
|||
|
| ^3A1 | 2 | 0.5116017 | 13.92139 | 112283.583 | 99.08 |
|
|||
|
| ^3A1 | 3 | 0.5218737 | 14.20091 | 114538.045 | 99.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3786483 | 10.30354 | 83103.686 | 96.39 |
|
|||
|
| ^1B1 | 2 | 0.4533272 | 12.33566 | 99493.821 | 96.44 |
|
|||
|
| ^1B1 | 3 | 0.5127211 | 13.95185 | 112529.263 | 96.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3677311 | 10.00647 | 80707.644 | 99.00 |
|
|||
|
| ^3B1 | 2 | 0.4225132 | 11.49717 | 92730.921 | 99.16 |
|
|||
|
| ^3B1 | 3 | 0.4975110 | 13.53796 | 109191.033 | 98.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3786483 | 10.30354 | 83103.686 | 96.39 |
|
|||
|
| ^1B2 | 2 | 0.4533272 | 12.33566 | 99493.821 | 96.44 |
|
|||
|
| ^1B2 | 3 | 0.5127211 | 13.95185 | 112529.263 | 96.26 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3677311 | 10.00647 | 80707.644 | 99.00 |
|
|||
|
| ^3B2 | 2 | 0.4225132 | 11.49717 | 92730.921 | 99.16 |
|
|||
|
| ^3B2 | 3 | 0.4975110 | 13.53796 | 109191.033 | 98.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5226534 | 14.22212 | 114709.151 | 96.25 |
|
|||
|
| ^1A2 | 2 | 0.5262593 | 14.32024 | 115500.561 | 96.45 |
|
|||
|
| ^1A2 | 3 | 0.5796990 | 15.77441 | 127229.221 | 96.45 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.5116017 | 13.92139 | 112283.587 | 99.08 |
|
|||
|
| ^3A2 | 2 | 0.5269246 | 14.33835 | 115646.573 | 98.90 |
|
|||
|
| ^3A2 | 3 | 0.5539208 | 15.07295 | 121571.565 | 99.24 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.1886325571
|
|||
|
2 ^1A1 -459.1468801357
|
|||
|
3 ^1A1 -459.1421416095
|
|||
|
1 ^3A1 -459.2201131296
|
|||
|
2 ^3A1 -459.1996842841
|
|||
|
3 ^3A1 -459.1894121992
|
|||
|
1 ^1B1 -459.3326376790
|
|||
|
2 ^1B1 -459.2579587297
|
|||
|
3 ^1B1 -459.1985648861
|
|||
|
1 ^3B1 -459.3435548497
|
|||
|
2 ^3B1 -459.2887727669
|
|||
|
3 ^3B1 -459.2137749780
|
|||
|
1 ^1B2 -459.3326376790
|
|||
|
2 ^1B2 -459.2579587297
|
|||
|
3 ^1B2 -459.1985648861
|
|||
|
1 ^3B2 -459.3435548497
|
|||
|
2 ^3B2 -459.2887727669
|
|||
|
3 ^3B2 -459.2137749780
|
|||
|
1 ^1A2 -459.1886325854
|
|||
|
2 ^1A2 -459.1850266544
|
|||
|
3 ^1A2 -459.1315869455
|
|||
|
1 ^3A2 -459.1996842644
|
|||
|
2 ^3A2 -459.1843613761
|
|||
|
3 ^3A2 -459.1573651243
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.3324024240
|
|||
|
Total RSTAR energy: -459.7112859371
|
|||
|
Total CC3 energy: -459.7217992280
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5204288 | 14.16159 | 114220.915 | 96.30 |
|
|||
|
| ^1A1 | 2 | 0.5608229 | 15.26077 | 123086.406 | 93.75 |
|
|||
|
| ^1A1 | 3 | 0.5649395 | 15.37279 | 123989.896 | 93.68 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4903781 | 13.34387 | 107625.554 | 99.16 |
|
|||
|
| ^3A1 | 2 | 0.5099015 | 13.87512 | 111910.436 | 98.88 |
|
|||
|
| ^3A1 | 3 | 0.5215870 | 14.19310 | 114475.103 | 99.18 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3761747 | 10.23623 | 82560.801 | 95.60 |
|
|||
|
| ^1B1 | 2 | 0.4513709 | 12.28243 | 99064.454 | 95.81 |
|
|||
|
| ^1B1 | 3 | 0.5105535 | 13.89287 | 112053.532 | 95.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3659195 | 9.95718 | 80310.039 | 98.77 |
|
|||
|
| ^3B1 | 2 | 0.4216436 | 11.47351 | 92540.071 | 99.00 |
|
|||
|
| ^3B1 | 3 | 0.4956982 | 13.48863 | 108793.175 | 98.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3761747 | 10.23623 | 82560.801 | 95.60 |
|
|||
|
| ^1B2 | 2 | 0.4513709 | 12.28243 | 99064.454 | 95.81 |
|
|||
|
| ^1B2 | 3 | 0.5105535 | 13.89287 | 112053.532 | 95.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3659195 | 9.95718 | 80310.039 | 98.77 |
|
|||
|
| ^3B2 | 2 | 0.4216436 | 11.47351 | 92540.071 | 99.00 |
|
|||
|
| ^3B2 | 3 | 0.4956982 | 13.48863 | 108793.175 | 98.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5204272 | 14.16155 | 114220.576 | 95.52 |
|
|||
|
| ^1A2 | 2 | 0.5240683 | 14.26062 | 115019.695 | 95.70 |
|
|||
|
| ^1A2 | 3 | 0.5787185 | 15.74773 | 127014.024 | 95.97 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.5098979 | 13.87503 | 111909.648 | 98.88 |
|
|||
|
| ^3A2 | 2 | 0.5250291 | 14.28677 | 115230.572 | 98.67 |
|
|||
|
| ^3A2 | 3 | 0.5537121 | 15.06727 | 121525.747 | 99.13 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.2013704437
|
|||
|
2 ^1A1 -459.1609762940
|
|||
|
3 ^1A1 -459.1568596893
|
|||
|
1 ^3A1 -459.2314211167
|
|||
|
2 ^3A1 -459.2118977566
|
|||
|
3 ^3A1 -459.2002122771
|
|||
|
1 ^1B1 -459.3456245356
|
|||
|
2 ^1B1 -459.2704283582
|
|||
|
3 ^1B1 -459.2112457647
|
|||
|
1 ^3B1 -459.3558797615
|
|||
|
2 ^3B1 -459.3001556346
|
|||
|
3 ^3B1 -459.2261010454
|
|||
|
1 ^1B2 -459.3456245356
|
|||
|
2 ^1B2 -459.2704283582
|
|||
|
3 ^1B2 -459.2112457647
|
|||
|
1 ^3B2 -459.3558797615
|
|||
|
2 ^3B2 -459.3001556346
|
|||
|
3 ^3B2 -459.2261010454
|
|||
|
1 ^1A2 -459.2013719858
|
|||
|
2 ^1A2 -459.1977309321
|
|||
|
3 ^1A2 -459.1430807456
|
|||
|
1 ^3A2 -459.2119013496
|
|||
|
2 ^3A2 -459.1967701039
|
|||
|
3 ^3A2 -459.1680871760
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 39054.065 10660.356
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:02:15 2020
|
|||
|
Host name : nazare074.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 10 hours 50 minutes 58 seconds
|
|||
|
Total wall time used in DALTON: 2 hours 57 minutes 41 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:02:15 2020
|
|||
|
Host name : nazare074.cluster
|