8663 lines
363 KiB
Plaintext
8663 lines
363 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 19:24:21 2020
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Host name : nazare086.cluster
|
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|
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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
|
|||
|
| ibraries_2018.3.222/linux/bin/intel64/icc
|
|||
|
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
|
|||
|
| 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 3.100
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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 0.08684119 Isotope 1
|
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1 : 0.00000000 0.00000000 -3.01315881 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
|
|||
|
B1 | B1 A1 A2 B2
|
|||
|
B2 | B2 A2 A1 B1
|
|||
|
A2 | A2 B2 B1 A1
|
|||
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|
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|
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|
Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
H 1.007825
|
|||
|
Cl 34.968853
|
|||
|
|
|||
|
Total mass: 35.976678 amu
|
|||
|
Natural abundance: 75.759 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
|
|||
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|
|||
|
Atoms and basis sets
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of atom types : 2
|
|||
|
Total number of atoms: 2
|
|||
|
|
|||
|
Basis set used is "cc-pVQZ" from the basis set library.
|
|||
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|
|||
|
label atoms charge prim cont basis
|
|||
|
----------------------------------------------------------------------
|
|||
|
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 -3.0131588108
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0868411892
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H z 3
|
|||
|
2 Cl z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 H x 1
|
|||
|
4 Cl x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 H y 2
|
|||
|
6 Cl y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
H Cl
|
|||
|
------ ------
|
|||
|
H : 0.000000
|
|||
|
Cl : 1.640449 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 1.640449
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.636156 0.000000 1.000000 0.000000
|
|||
|
IC 2.636156 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 191710.58 MHz ( 6.394777 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 5.483870967742 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 48 25 25 11
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H s 3
|
|||
|
4 H s 4
|
|||
|
5 H pz 7
|
|||
|
6 H pz 10
|
|||
|
7 H pz 13
|
|||
|
8 H dxx 14
|
|||
|
9 H dyy 17
|
|||
|
10 H dzz 19
|
|||
|
11 H dxx 20
|
|||
|
12 H dyy 23
|
|||
|
13 H dzz 25
|
|||
|
14 H fxxz 28
|
|||
|
15 H fyyz 33
|
|||
|
16 H fzzz 35
|
|||
|
17 Cl s 36
|
|||
|
18 Cl s 37
|
|||
|
19 Cl s 38
|
|||
|
20 Cl s 39
|
|||
|
21 Cl s 40
|
|||
|
22 Cl s 41
|
|||
|
23 Cl pz 44
|
|||
|
24 Cl pz 47
|
|||
|
25 Cl pz 50
|
|||
|
26 Cl pz 53
|
|||
|
27 Cl pz 56
|
|||
|
28 Cl dxx 57
|
|||
|
29 Cl dyy 60
|
|||
|
30 Cl dzz 62
|
|||
|
31 Cl dxx 63
|
|||
|
32 Cl dyy 66
|
|||
|
33 Cl dzz 68
|
|||
|
34 Cl dxx 69
|
|||
|
35 Cl dyy 72
|
|||
|
36 Cl dzz 74
|
|||
|
37 Cl fxxz 77
|
|||
|
38 Cl fyyz 82
|
|||
|
39 Cl fzzz 84
|
|||
|
40 Cl fxxz 87
|
|||
|
41 Cl fyyz 92
|
|||
|
42 Cl fzzz 94
|
|||
|
43 Cl g500 95
|
|||
|
44 Cl g500 98
|
|||
|
45 Cl g500 100
|
|||
|
46 Cl g500 105
|
|||
|
47 Cl g500 107
|
|||
|
48 Cl g500 109
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
49 H px 5
|
|||
|
50 H px 8
|
|||
|
51 H px 11
|
|||
|
52 H dxz 16
|
|||
|
53 H dxz 22
|
|||
|
54 H fxxx 26
|
|||
|
55 H fxyy 29
|
|||
|
56 H fxzz 31
|
|||
|
57 Cl px 42
|
|||
|
58 Cl px 45
|
|||
|
59 Cl px 48
|
|||
|
60 Cl px 51
|
|||
|
61 Cl px 54
|
|||
|
62 Cl dxz 59
|
|||
|
63 Cl dxz 65
|
|||
|
64 Cl dxz 71
|
|||
|
65 Cl fxxx 75
|
|||
|
66 Cl fxyy 78
|
|||
|
67 Cl fxzz 80
|
|||
|
68 Cl fxxx 85
|
|||
|
69 Cl fxyy 88
|
|||
|
70 Cl fxzz 90
|
|||
|
71 Cl g500 97
|
|||
|
72 Cl g500 102
|
|||
|
73 Cl g500 104
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
74 H py 6
|
|||
|
75 H py 9
|
|||
|
76 H py 12
|
|||
|
77 H dyz 18
|
|||
|
78 H dyz 24
|
|||
|
79 H fxxy 27
|
|||
|
80 H fyyy 32
|
|||
|
81 H fyzz 34
|
|||
|
82 Cl py 43
|
|||
|
83 Cl py 46
|
|||
|
84 Cl py 49
|
|||
|
85 Cl py 52
|
|||
|
86 Cl py 55
|
|||
|
87 Cl dyz 61
|
|||
|
88 Cl dyz 67
|
|||
|
89 Cl dyz 73
|
|||
|
90 Cl fxxy 76
|
|||
|
91 Cl fyyy 81
|
|||
|
92 Cl fyzz 83
|
|||
|
93 Cl fxxy 86
|
|||
|
94 Cl fyyy 91
|
|||
|
95 Cl fyzz 93
|
|||
|
96 Cl g500 99
|
|||
|
97 Cl g500 106
|
|||
|
98 Cl g500 108
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
99 H dxy 15
|
|||
|
100 H dxy 21
|
|||
|
101 H fxyz 30
|
|||
|
102 Cl dxy 58
|
|||
|
103 Cl dxy 64
|
|||
|
104 Cl dxy 70
|
|||
|
105 Cl fxyz 79
|
|||
|
106 Cl fxyz 89
|
|||
|
107 Cl g500 96
|
|||
|
108 Cl g500 101
|
|||
|
109 Cl g500 103
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z -1.53685859 -3.90630466 -13.03002979
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.13 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 4120151 ( 22.9% )
|
|||
|
HERMIT - Megabytes written: 47.178
|
|||
|
|
|||
|
Time used in TWOINT is 2.06 seconds
|
|||
|
Total CPU time used in HERMIT: 2.41 seconds
|
|||
|
Total wall time used in HERMIT: 0.62 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
|
|||
|
-104.884266 -10.684178 -8.072377 -2.420398 -0.672304
|
|||
|
-0.320061 -0.222224 -0.179212 -0.021129
|
|||
|
|
|||
|
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 19:24:21 2020
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 109 | 48 25 25 11
|
|||
|
@ Number of basis functions 109 | 48 25 25 11
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 5 2 2 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.82 seconds
|
|||
|
WALL time used in FORMSUP is 0.24 seconds
|
|||
|
@ 1 -459.995352703 1.40D+00 -4.60D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.004240
|
|||
|
@ MULPOP H 0.09; Cl -0.09;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -460.056064901 2.62D-01 -6.07D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.999678
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -460.060337479 8.01D-02 -4.27D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.001056
|
|||
|
@ MULPOP H 0.19; Cl -0.19;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -460.060848231 2.16D-02 -5.11D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000646
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -460.060940647 6.58D-03 -9.24D-05 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000684
|
|||
|
@ MULPOP H 0.21; Cl -0.21;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -460.060950420 1.64D-03 -9.77D-06 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000692
|
|||
|
@ MULPOP H 0.21; Cl -0.21;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -460.060950839 2.80D-04 -4.19D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000694
|
|||
|
@ MULPOP H 0.22; Cl -0.22;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -460.060950851 7.07D-05 -1.19D-08 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000694
|
|||
|
@ MULPOP H 0.22; Cl -0.22;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -460.060950852 1.19D-05 -7.16D-10 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000694
|
|||
|
@ MULPOP H 0.22; Cl -0.22;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -460.060950852 1.24D-06 -1.72D-11 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000694
|
|||
|
@ MULPOP H 0.22; Cl -0.22;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 11 -460.060950852 3.31D-07 -2.27D-13 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 11 iterations !
|
|||
|
@ Converged SCF energy, gradient: -460.060950851632 3.31D-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 -104.85947172 -10.57971786 -8.04629649 -1.07147633 -0.54942930
|
|||
|
0.03385441 0.23622889 0.25276449 0.36147229 0.52378449
|
|||
|
0.63756110 0.93673998 0.96569805 1.12121221 1.42092376
|
|||
|
1.47389429 1.47828943 1.51154306 2.02891080 2.16267366
|
|||
|
2.24007328 2.41098344 2.50150218 3.09365756 3.28517349
|
|||
|
|
|||
|
2 B1 -8.04495547 -0.46868760 0.30155995 0.42625624 0.71960965
|
|||
|
1.13981880 1.44112454 1.56513700 1.66020592 1.92608105
|
|||
|
2.31160710 2.67260016 3.92679513 4.01889872 4.09301591
|
|||
|
4.30099156 4.49684853 4.58604947 6.00154425 6.23165592
|
|||
|
6.77956264 8.54294357
|
|||
|
|
|||
|
3 B2 -8.04495547 -0.46868760 0.30155995 0.42625624 0.71960965
|
|||
|
1.13981880 1.44112454 1.56513700 1.66020592 1.92608105
|
|||
|
2.31160710 2.67260016 3.92679513 4.01889872 4.09301591
|
|||
|
4.30099156 4.49684853 4.58604947 6.00154425 6.23165592
|
|||
|
6.77956264 8.54294357
|
|||
|
|
|||
|
4 A2 0.52378449 1.47828943 1.51154306 2.16267366 3.93453781
|
|||
|
3.94667273 4.01839286 4.31002936 6.18454304 8.11931310
|
|||
|
8.71472381
|
|||
|
|
|||
|
E(LUMO) : 0.03385441 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.46868760 au (symmetry 3)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.50254201 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 1.478 0.401
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -460.060950851632
|
|||
|
@ Nuclear repulsion: 5.483870967742
|
|||
|
@ Electronic energy: -465.544821819374
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000330756
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:24:22 2020
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :s -0.0000 -0.0004 -0.0002 0.1859 0.6021 0.6343 0.1294
|
|||
|
2 H :s -0.0000 0.0000 -0.0002 -0.0058 -0.0201 0.0175 -0.2274
|
|||
|
3 H :s -0.0000 0.0004 0.0001 -0.0468 -0.0439 -0.3474 2.1056
|
|||
|
4 H :s -0.0000 0.0002 -0.0000 -0.0444 -0.0773 1.1694 -1.6283
|
|||
|
5 H :pz -0.0000 -0.0001 -0.0002 -0.0013 0.0028 0.0234 -0.0699
|
|||
|
6 H :pz 0.0001 0.0001 0.0004 0.0164 0.0078 -0.1035 0.2613
|
|||
|
7 H :pz -0.0000 0.0002 -0.0000 0.0087 0.0266 0.0346 -0.1533
|
|||
|
8 H :dxx -0.0000 -0.0000 0.0000 0.0002 0.0003 0.0030 -0.0103
|
|||
|
9 H :dyy -0.0000 -0.0000 0.0000 0.0002 0.0003 0.0030 -0.0103
|
|||
|
11 H :dxx -0.0000 -0.0000 -0.0000 0.0010 -0.0005 0.0248 -0.1292
|
|||
|
12 H :dyy -0.0000 -0.0000 -0.0000 0.0010 -0.0005 0.0248 -0.1292
|
|||
|
13 H :dzz 0.0000 0.0001 0.0001 0.0033 0.0033 0.0275 -0.1241
|
|||
|
14 H :fxxz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0106 -0.0275
|
|||
|
15 H :fyyz -0.0000 -0.0000 -0.0001 -0.0011 0.0001 0.0106 -0.0275
|
|||
|
16 H :fzzz -0.0000 0.0000 -0.0000 -0.0009 0.0006 0.0095 -0.0266
|
|||
|
17 Cl :s 1.0002 -0.0001 -0.0000 0.0001 -0.0002 -0.0002 -0.0057
|
|||
|
18 Cl :s 0.0025 -1.0032 0.0015 -0.0013 -0.0074 -0.0083 -0.0984
|
|||
|
19 Cl :s 0.0065 -0.0093 -0.0079 0.9648 -0.2033 -0.2356 -0.2063
|
|||
|
20 Cl :s 0.0011 0.0093 -0.0009 0.0183 0.0183 0.0692 1.8089
|
|||
|
21 Cl :s -0.0034 -0.0168 0.0011 -0.0353 -0.0062 0.3341 -1.4048
|
|||
|
22 Cl :s -0.0015 0.0008 0.0021 -0.0116 -0.1236 -1.3164 -3.3136
|
|||
|
23 Cl :pz -0.0023 -0.0049 0.9879 0.0014 0.0127 -0.1033 -0.0302
|
|||
|
24 Cl :pz -0.0076 -0.0271 -0.0386 -0.0216 -0.7042 0.1735 0.1342
|
|||
|
25 Cl :pz 0.0044 0.0171 0.0249 0.0102 0.0038 0.4846 0.1459
|
|||
|
26 Cl :pz 0.0046 0.0172 0.0253 -0.0186 -0.0388 -0.8010 -0.1983
|
|||
|
27 Cl :pz 0.0017 0.0062 0.0081 0.0051 0.0299 0.7379 0.0563
|
|||
|
28 Cl :dxx -0.0006 0.0030 0.0012 -0.0004 -0.0078 -0.0084 0.0350
|
|||
|
29 Cl :dyy -0.0006 0.0030 0.0012 -0.0004 -0.0078 -0.0084 0.0350
|
|||
|
30 Cl :dzz -0.0006 -0.0001 -0.0011 0.0028 0.0177 0.0202 0.0928
|
|||
|
31 Cl :dxx -0.0001 -0.0037 -0.0008 0.0024 0.0114 0.0221 0.2498
|
|||
|
32 Cl :dyy -0.0001 -0.0037 -0.0008 0.0024 0.0114 0.0221 0.2498
|
|||
|
33 Cl :dzz 0.0000 0.0048 0.0058 -0.0004 -0.0100 -0.0100 0.2106
|
|||
|
34 Cl :dxx -0.0001 0.0011 0.0002 0.0039 0.0045 0.1176 0.6403
|
|||
|
35 Cl :dyy -0.0001 0.0011 0.0002 0.0039 0.0045 0.1176 0.6403
|
|||
|
36 Cl :dzz -0.0001 0.0009 0.0001 0.0051 0.0324 0.1148 0.7820
|
|||
|
40 Cl :fxxz -0.0001 -0.0006 -0.0009 0.0030 0.0067 0.1059 0.0316
|
|||
|
41 Cl :fyyz -0.0001 -0.0006 -0.0009 0.0030 0.0067 0.1059 0.0316
|
|||
|
42 Cl :fzzz -0.0001 -0.0005 -0.0010 0.0012 0.0006 0.1101 0.0305
|
|||
|
43 Cl :g500 -0.0000 0.0007 0.0002 0.0000 -0.0013 -0.0018 0.0126
|
|||
|
44 Cl :g500 -0.0001 0.0014 0.0003 0.0001 -0.0026 -0.0036 0.0252
|
|||
|
45 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0014 0.0034 0.0288
|
|||
|
46 Cl :g500 -0.0000 0.0007 0.0002 0.0000 -0.0013 -0.0018 0.0126
|
|||
|
47 Cl :g500 -0.0001 0.0006 -0.0003 0.0007 0.0014 0.0034 0.0288
|
|||
|
48 Cl :g500 -0.0000 -0.0001 -0.0005 0.0009 0.0035 0.0051 0.0197
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 H :s 0.0349 0.1982 0.0000 -0.2247 0.4148 0.9320 2.2999
|
|||
|
2 H :s 0.1169 0.0407 -0.0000 -0.1861 -0.0352 -0.0866 1.4454
|
|||
|
3 H :s -1.0691 -0.1163 -0.0000 1.7347 0.6860 0.9873 -7.0768
|
|||
|
4 H :s 1.1178 -2.4195 -0.0000 -0.5820 -0.1784 1.8987 -0.0435
|
|||
|
5 H :pz -0.0039 -0.1635 0.0000 -0.4804 0.1564 0.6809 -0.2530
|
|||
|
6 H :pz -0.0013 0.5628 -0.0000 1.7550 -0.5936 -2.5234 0.9519
|
|||
|
7 H :pz -0.1504 -0.6188 0.0000 -0.9676 0.9880 3.0475 -1.4176
|
|||
|
8 H :dxx 0.0031 -0.0031 0.0011 -0.0053 0.0067 0.0128 0.0238
|
|||
|
9 H :dyy 0.0031 -0.0031 -0.0011 -0.0053 0.0067 0.0128 0.0238
|
|||
|
10 H :dzz 0.0053 -0.0021 0.0000 -0.0074 -0.0022 -0.0016 0.0339
|
|||
|
11 H :dxx 0.0608 0.0053 -0.0072 -0.0967 0.0088 0.0177 0.5514
|
|||
|
12 H :dyy 0.0608 0.0053 0.0072 -0.0967 0.0088 0.0177 0.5514
|
|||
|
13 H :dzz 0.0476 -0.0438 -0.0000 -0.0552 0.0686 0.1773 0.4461
|
|||
|
14 H :fxxz -0.0022 -0.0634 0.0006 -0.1747 0.0605 0.2494 -0.0900
|
|||
|
15 H :fyyz -0.0022 -0.0634 -0.0006 -0.1747 0.0605 0.2494 -0.0900
|
|||
|
16 H :fzzz 0.0003 -0.0581 0.0000 -0.1797 0.0588 0.2569 -0.0943
|
|||
|
17 Cl :s -0.0113 0.0064 0.0000 -0.0033 0.0295 -0.0113 0.0033
|
|||
|
18 Cl :s -0.1903 0.1104 0.0000 -0.0612 0.5636 -0.2177 0.0593
|
|||
|
19 Cl :s -0.2326 0.1196 0.0000 -0.1481 2.1211 -0.8810 0.1873
|
|||
|
20 Cl :s 3.8886 -2.4933 -0.0000 1.2099 -11.0544 5.1316 -1.4592
|
|||
|
21 Cl :s -1.7613 -0.1927 0.0000 -0.9589 12.6969 -3.8722 1.8667
|
|||
|
22 Cl :s -10.3246 10.0611 0.0000 -2.0526 13.4096 -12.3487 2.4661
|
|||
|
23 Cl :pz 0.4148 0.9362 -0.0000 -0.5286 -0.3799 -0.1121 0.9143
|
|||
|
24 Cl :pz 1.6288 3.7001 -0.0000 -1.8950 -0.9916 0.0044 2.8882
|
|||
|
25 Cl :pz -2.0396 -4.1704 0.0000 2.3637 2.6965 1.5388 -5.1749
|
|||
|
26 Cl :pz 3.6088 6.7922 0.0000 -3.9506 -5.4929 -3.3345 9.1073
|
|||
|
27 Cl :pz -1.1731 -3.9315 0.0000 1.3192 0.9123 2.1265 -2.2191
|
|||
|
28 Cl :dxx 0.1148 -0.0547 -0.0683 0.0818 -0.2873 0.1455 -0.0619
|
|||
|
29 Cl :dyy 0.1148 -0.0547 0.0683 0.0818 -0.2873 0.1455 -0.0619
|
|||
|
30 Cl :dzz 0.0987 -0.0901 0.0000 -0.0554 -0.2732 0.0313 0.0289
|
|||
|
31 Cl :dxx 0.5132 -0.3558 -0.0531 0.1575 -1.4818 0.6850 -0.1326
|
|||
|
32 Cl :dyy 0.5132 -0.3558 0.0531 0.1575 -1.4818 0.6850 -0.1326
|
|||
|
33 Cl :dzz 0.5349 -0.3045 -0.0000 0.1677 -1.5220 0.8281 -0.3408
|
|||
|
34 Cl :dxx 1.7644 -1.4902 -0.4864 0.6868 -3.3528 2.4045 -0.4342
|
|||
|
35 Cl :dyy 1.7644 -1.4902 0.4864 0.6868 -3.3528 2.4045 -0.4342
|
|||
|
36 Cl :dzz 1.8263 -1.2117 -0.0000 -0.0581 -3.9356 0.9036 0.0392
|
|||
|
37 Cl :fxxz -0.0152 -0.0218 -0.0002 0.0082 0.0315 0.0321 -0.0450
|
|||
|
38 Cl :fyyz -0.0152 -0.0218 0.0002 0.0082 0.0315 0.0321 -0.0450
|
|||
|
39 Cl :fzzz -0.0086 -0.0075 -0.0000 0.0084 0.0193 0.0040 -0.0259
|
|||
|
40 Cl :fxxz -0.4712 -0.8774 0.0040 0.5106 0.7406 0.4685 -1.2122
|
|||
|
41 Cl :fyyz -0.4712 -0.8774 -0.0040 0.5106 0.7406 0.4685 -1.2122
|
|||
|
42 Cl :fzzz -0.4936 -0.9394 0.0000 0.5351 0.7990 0.6027 -1.4207
|
|||
|
43 Cl :g500 0.0308 -0.0143 0.0084 0.0096 -0.0829 0.0336 -0.0214
|
|||
|
44 Cl :g500 0.0617 -0.0286 -0.0000 0.0192 -0.1658 0.0671 -0.0427
|
|||
|
45 Cl :g500 0.0581 -0.0441 0.0071 0.0258 -0.1472 0.0684 -0.0065
|
|||
|
46 Cl :g500 0.0308 -0.0143 -0.0084 0.0096 -0.0829 0.0336 -0.0214
|
|||
|
47 Cl :g500 0.0581 -0.0441 -0.0071 0.0258 -0.1472 0.0684 -0.0065
|
|||
|
48 Cl :g500 0.0272 -0.0266 0.0000 0.0053 -0.0702 0.0230 0.0152
|
|||
|
|
|||
|
Orbital 15
|
|||
|
1 H :s -0.4809
|
|||
|
2 H :s -0.6578
|
|||
|
3 H :s 3.2807
|
|||
|
4 H :s -0.6411
|
|||
|
5 H :pz 0.7229
|
|||
|
6 H :pz -2.8923
|
|||
|
7 H :pz 1.8834
|
|||
|
10 H :dzz -0.0151
|
|||
|
11 H :dxx -0.1851
|
|||
|
12 H :dyy -0.1851
|
|||
|
13 H :dzz -0.2482
|
|||
|
14 H :fxxz 0.2514
|
|||
|
15 H :fyyz 0.2514
|
|||
|
16 H :fzzz 0.2855
|
|||
|
18 Cl :s 0.1488
|
|||
|
19 Cl :s 0.5760
|
|||
|
20 Cl :s -3.3616
|
|||
|
21 Cl :s 3.0403
|
|||
|
22 Cl :s 5.1220
|
|||
|
23 Cl :pz 3.0033
|
|||
|
24 Cl :pz 9.8438
|
|||
|
25 Cl :pz -14.2553
|
|||
|
26 Cl :pz 23.8658
|
|||
|
27 Cl :pz -4.4269
|
|||
|
28 Cl :dxx 0.0733
|
|||
|
29 Cl :dyy 0.0733
|
|||
|
30 Cl :dzz -0.3947
|
|||
|
31 Cl :dxx -0.7080
|
|||
|
32 Cl :dyy -0.7080
|
|||
|
33 Cl :dzz 0.0591
|
|||
|
34 Cl :dxx -1.3459
|
|||
|
35 Cl :dyy -1.3459
|
|||
|
36 Cl :dzz -1.2897
|
|||
|
37 Cl :fxxz -0.0702
|
|||
|
38 Cl :fyyz -0.0702
|
|||
|
39 Cl :fzzz -0.0500
|
|||
|
40 Cl :fxxz -3.0906
|
|||
|
41 Cl :fyyz -3.0906
|
|||
|
42 Cl :fzzz -3.2497
|
|||
|
43 Cl :g500 0.0243
|
|||
|
44 Cl :g500 0.0487
|
|||
|
45 Cl :g500 -0.1048
|
|||
|
46 Cl :g500 0.0243
|
|||
|
47 Cl :g500 -0.1048
|
|||
|
48 Cl :g500 -0.1162
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :px -0.0000 -0.0042 0.0501 -0.4501 -0.6439 -0.1258 -0.5487
|
|||
|
2 H :px 0.0001 0.0075 -0.1742 1.6192 2.3582 0.4778 2.0763
|
|||
|
3 H :px 0.0001 -0.0195 0.1005 -0.9465 -1.5707 -0.1585 -0.2974
|
|||
|
4 H :dxz -0.0000 -0.0002 -0.0001 -0.0020 0.0018 -0.0007 -0.0157
|
|||
|
5 H :dxz 0.0001 -0.0032 -0.0082 0.0070 -0.0075 0.0312 0.1449
|
|||
|
6 H :fxxx -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099
|
|||
|
7 H :fxyy -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099
|
|||
|
8 H :fxzz -0.0000 -0.0015 0.0177 -0.1690 -0.2450 -0.0468 -0.2112
|
|||
|
9 Cl :px 1.0017 0.0069 -1.2347 -0.1642 -0.0828 3.2812 -0.2588
|
|||
|
10 Cl :px 0.0016 -0.9524 -4.7452 -0.5654 -0.2597 10.5262 -0.8812
|
|||
|
11 Cl :px -0.0045 -0.0268 5.3571 0.6871 0.4010 -15.8527 1.1118
|
|||
|
12 Cl :px -0.0033 0.0261 -8.4715 -1.0316 -0.7059 26.1590 -1.6172
|
|||
|
13 Cl :px -0.0007 -0.0352 3.2543 0.6284 0.5960 -4.8377 0.3866
|
|||
|
14 Cl :dxz -0.0029 0.0028 -0.0052 0.1152 -0.1195 -0.0132 -0.7335
|
|||
|
15 Cl :dxz 0.0081 -0.0017 -0.0052 0.0055 -0.0747 0.0180 1.2955
|
|||
|
16 Cl :dxz -0.0001 0.0074 -0.0408 0.5255 -0.9867 -0.0043 0.9181
|
|||
|
17 Cl :fxxx 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074
|
|||
|
18 Cl :fxyy 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074
|
|||
|
19 Cl :fxzz 0.0007 -0.0005 0.0152 -0.0051 -0.0050 -0.0665 -0.0156
|
|||
|
20 Cl :fxxx 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622
|
|||
|
21 Cl :fxyy 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622
|
|||
|
22 Cl :fxzz 0.0001 -0.0079 1.1456 0.1519 0.1019 -3.6002 0.5036
|
|||
|
23 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447
|
|||
|
24 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447
|
|||
|
25 Cl :g500 -0.0008 0.0004 0.0005 0.0018 0.0106 -0.0029 -0.2422
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :px 0.0000 0.6600 -2.1475 -0.0874 0.2642
|
|||
|
2 H :px -0.0000 -2.5390 8.1780 0.3183 -1.0063
|
|||
|
3 H :px -0.0000 1.0777 -1.6123 -0.1413 0.9678
|
|||
|
4 H :dxz -0.0000 0.0161 0.0128 0.0088 -0.1381
|
|||
|
5 H :dxz -0.0000 -0.1054 -0.1150 -0.0690 1.3180
|
|||
|
6 H :fxxx -0.0009 0.2445 -0.8168 -0.0345 0.1001
|
|||
|
7 H :fxyy 0.0026 0.2445 -0.8168 -0.0345 0.1001
|
|||
|
8 H :fxzz 0.0000 0.2700 -0.8080 -0.0277 0.0904
|
|||
|
9 Cl :px 0.0000 0.0994 -0.3012 1.0126 -0.3577
|
|||
|
10 Cl :px 0.0000 0.3777 -1.0124 4.6893 -1.1096
|
|||
|
11 Cl :px -0.0000 -0.6156 1.5087 -11.4373 0.7101
|
|||
|
12 Cl :px -0.0000 1.2866 -2.5531 30.8437 0.5560
|
|||
|
13 Cl :px -0.0000 -0.4393 0.6552 -2.7238 0.1502
|
|||
|
14 Cl :dxz -0.0000 -0.5774 0.1075 0.0163 0.0617
|
|||
|
15 Cl :dxz 0.0000 0.9836 -0.1329 -0.0464 0.0026
|
|||
|
16 Cl :dxz -0.0000 0.8984 -0.1549 -0.0836 0.8008
|
|||
|
17 Cl :fxxx 0.0216 -0.0159 0.0012 -0.1835 -0.0242
|
|||
|
18 Cl :fxyy -0.0649 -0.0159 0.0012 -0.1835 -0.0242
|
|||
|
19 Cl :fxzz 0.0000 0.0354 0.0353 -0.1827 0.0354
|
|||
|
20 Cl :fxxx -0.2167 -0.0431 0.4236 -4.2140 0.0472
|
|||
|
21 Cl :fxyy 0.6501 -0.0431 0.4236 -4.2140 0.0472
|
|||
|
22 Cl :fxzz -0.0000 -0.7004 0.0728 -4.1533 -0.6176
|
|||
|
23 Cl :g500 0.0006 -0.1831 0.0299 0.0073 0.0108
|
|||
|
24 Cl :g500 -0.0017 -0.1831 0.0299 0.0073 0.0108
|
|||
|
25 Cl :g500 -0.0000 -0.1864 0.0112 0.0097 -0.0575
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :py -0.0000 -0.0042 0.0501 -0.4501 -0.6439 -0.1258 -0.5487
|
|||
|
2 H :py 0.0001 0.0075 -0.1742 1.6192 2.3582 0.4778 2.0763
|
|||
|
3 H :py 0.0001 -0.0195 0.1005 -0.9465 -1.5707 -0.1585 -0.2974
|
|||
|
4 H :dyz -0.0000 -0.0002 -0.0001 -0.0020 0.0018 -0.0007 -0.0157
|
|||
|
5 H :dyz 0.0001 -0.0032 -0.0082 0.0070 -0.0075 0.0312 0.1449
|
|||
|
6 H :fxxy -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099
|
|||
|
7 H :fyyy -0.0000 -0.0012 0.0188 -0.1683 -0.2396 -0.0486 -0.2099
|
|||
|
8 H :fyzz -0.0000 -0.0015 0.0177 -0.1690 -0.2450 -0.0468 -0.2112
|
|||
|
9 Cl :py 1.0017 0.0069 -1.2347 -0.1642 -0.0828 3.2812 -0.2588
|
|||
|
10 Cl :py 0.0016 -0.9524 -4.7452 -0.5654 -0.2597 10.5262 -0.8812
|
|||
|
11 Cl :py -0.0045 -0.0268 5.3571 0.6871 0.4010 -15.8527 1.1118
|
|||
|
12 Cl :py -0.0033 0.0261 -8.4715 -1.0316 -0.7059 26.1590 -1.6172
|
|||
|
13 Cl :py -0.0007 -0.0352 3.2543 0.6284 0.5960 -4.8377 0.3866
|
|||
|
14 Cl :dyz -0.0029 0.0028 -0.0052 0.1152 -0.1195 -0.0132 -0.7335
|
|||
|
15 Cl :dyz 0.0081 -0.0017 -0.0052 0.0055 -0.0747 0.0180 1.2955
|
|||
|
16 Cl :dyz -0.0001 0.0074 -0.0408 0.5255 -0.9867 -0.0043 0.9181
|
|||
|
17 Cl :fxxy 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074
|
|||
|
18 Cl :fyyy 0.0004 0.0008 0.0167 0.0031 0.0033 -0.0661 0.0074
|
|||
|
19 Cl :fyzz 0.0007 -0.0005 0.0152 -0.0051 -0.0050 -0.0665 -0.0156
|
|||
|
20 Cl :fxxy 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622
|
|||
|
21 Cl :fyyy 0.0003 -0.0032 1.1436 0.1362 0.0889 -3.5963 0.1622
|
|||
|
22 Cl :fyzz 0.0001 -0.0079 1.1456 0.1519 0.1019 -3.6002 0.5036
|
|||
|
23 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447
|
|||
|
24 Cl :g500 -0.0008 0.0003 0.0015 -0.0016 0.0135 -0.0049 -0.2447
|
|||
|
25 Cl :g500 -0.0008 0.0004 0.0005 0.0018 0.0106 -0.0029 -0.2422
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :py 0.0000 0.6600 -2.1475 -0.0874 0.2642
|
|||
|
2 H :py -0.0000 -2.5390 8.1780 0.3183 -1.0063
|
|||
|
3 H :py -0.0000 1.0777 -1.6123 -0.1413 0.9678
|
|||
|
4 H :dyz -0.0000 0.0161 0.0128 0.0088 -0.1381
|
|||
|
5 H :dyz -0.0000 -0.1054 -0.1150 -0.0690 1.3180
|
|||
|
6 H :fxxy 0.0026 0.2445 -0.8168 -0.0345 0.1001
|
|||
|
7 H :fyyy -0.0009 0.2445 -0.8168 -0.0345 0.1001
|
|||
|
8 H :fyzz 0.0000 0.2700 -0.8080 -0.0277 0.0904
|
|||
|
9 Cl :py 0.0000 0.0994 -0.3012 1.0126 -0.3577
|
|||
|
10 Cl :py 0.0000 0.3777 -1.0124 4.6893 -1.1096
|
|||
|
11 Cl :py -0.0000 -0.6156 1.5087 -11.4373 0.7101
|
|||
|
12 Cl :py -0.0000 1.2866 -2.5531 30.8437 0.5560
|
|||
|
13 Cl :py -0.0000 -0.4393 0.6552 -2.7238 0.1502
|
|||
|
14 Cl :dyz -0.0000 -0.5774 0.1075 0.0163 0.0617
|
|||
|
15 Cl :dyz 0.0000 0.9836 -0.1329 -0.0464 0.0026
|
|||
|
16 Cl :dyz -0.0000 0.8984 -0.1549 -0.0836 0.8008
|
|||
|
17 Cl :fxxy -0.0649 -0.0159 0.0012 -0.1835 -0.0242
|
|||
|
18 Cl :fyyy 0.0216 -0.0159 0.0012 -0.1835 -0.0242
|
|||
|
19 Cl :fyzz 0.0000 0.0354 0.0353 -0.1827 0.0354
|
|||
|
20 Cl :fxxy 0.6501 -0.0431 0.4236 -4.2140 0.0472
|
|||
|
21 Cl :fyyy -0.2167 -0.0431 0.4236 -4.2140 0.0472
|
|||
|
22 Cl :fyzz -0.0000 -0.7004 0.0728 -4.1533 -0.6176
|
|||
|
23 Cl :g500 -0.0017 -0.1831 0.0299 0.0073 0.0108
|
|||
|
24 Cl :g500 0.0006 -0.1831 0.0299 0.0073 0.0108
|
|||
|
25 Cl :g500 -0.0000 -0.1864 0.0112 0.0097 -0.0575
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :dxy -0.0023 -0.0148 0.0362 -0.1372 0.0086 0.0000 -0.0002
|
|||
|
2 H :dxy 0.0144 0.0953 -0.2462 1.0623 -0.1724 0.0000 0.0599
|
|||
|
3 H :fxyz -0.0011 -0.0054 -0.0030 -0.0092 0.1322 0.0000 -0.0090
|
|||
|
4 Cl :dxy 0.1367 -0.9013 -0.2046 0.0747 -0.0971 0.0000 -0.3694
|
|||
|
5 Cl :dxy 0.1063 1.5693 0.3726 -0.1420 -0.5467 -0.0000 -2.4124
|
|||
|
6 Cl :dxy 0.9728 0.9790 0.2715 -0.2239 -0.1127 0.0000 -0.6096
|
|||
|
7 Cl :fxyz 0.0004 0.0229 -0.0956 -0.0157 -0.1197 0.0000 0.0728
|
|||
|
8 Cl :fxyz -0.0081 -0.1936 0.9605 0.4451 0.0421 -0.0000 -0.0258
|
|||
|
9 Cl :g500 -0.0168 -0.2911 -0.0681 0.0205 -0.0098 -0.2887 0.4434
|
|||
|
10 Cl :g500 -0.0168 -0.2911 -0.0681 0.0205 -0.0098 0.2887 0.4434
|
|||
|
11 Cl :g500 -0.0143 -0.2920 -0.0747 0.0712 0.7154 0.0000 0.2710
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 H :dxy 0.0010 0.0442 -1.2337
|
|||
|
2 H :dxy -0.1288 0.0642 0.6436
|
|||
|
3 H :fxyz 0.0410 1.0041 0.0595
|
|||
|
4 Cl :dxy 0.0188 0.0819 -0.0103
|
|||
|
5 Cl :dxy 0.0763 -0.1788 0.0289
|
|||
|
6 Cl :dxy 0.0434 -0.0396 -0.0743
|
|||
|
7 Cl :fxyz 1.2608 -0.1012 -0.0532
|
|||
|
8 Cl :fxyz -0.7189 0.1876 0.1120
|
|||
|
9 Cl :g500 -0.0265 0.0413 0.0087
|
|||
|
10 Cl :g500 -0.0265 0.0413 0.0087
|
|||
|
11 Cl :g500 0.0508 -0.1451 -0.0450
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 1.55 seconds
|
|||
|
Total wall time used in SIRIUS : 0.42 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:24:22 2020
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -460.4202340761056576
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -460.4201900034462938
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -460.4218232645974354
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -460.4220053399585026
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -460.4219606708894617
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -460.4219606464536696
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -460.4219629300542351
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -460.4219626292108387
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -460.4219625256820905
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -460.4219625512137100
|
|||
|
Iter. 10: Coupled cluster CC2 energy : -460.4219625528354527
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -460.421962552835
|
|||
|
Final 2-norm of the CC vector function: 2.99220076D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0609508516
|
|||
|
|
|||
|
Total MP2 energy: -460.4202340761
|
|||
|
|
|||
|
Total CC2 energy: -460.4219625528
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108415
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3598337490 9.7915743967
|
|||
|
2 0.4984399928 13.5632421507
|
|||
|
3 0.5277709558 14.3613782532
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.062128803801045
|
|||
|
@@ 1 2 -459.923522560000208
|
|||
|
@@ 1 3 -459.894191597034137
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7916 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8651 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1349 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5587
|
|||
|
|
|||
|
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 | | 0.940954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.058061 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.035519 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.044054 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9444
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196840
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035411
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8400 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5358
|
|||
|
|
|||
|
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 | | 0.675131 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.675131 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.046372 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.046372 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.046967 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.046967 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9593
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196815
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035553
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3614 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1082
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 174 | | -0.713857 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.319161 |
|
|||
|
| 2 2 | 1 2 | 239 | | -0.341624 |
|
|||
|
| 2 2 | 2 2 | 240 | | 0.203663 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.341624 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.203663 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.042394 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | 0.045001 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.045001 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9663
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196274
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038423
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2104478078 5.7265761547
|
|||
|
2 0.4653873391 12.6638336900
|
|||
|
3 0.4847302920 13.1901822133
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.211514745016075
|
|||
|
@@ 1 2 -459.956575213760743
|
|||
|
@@ 1 3 -459.937232260853591
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4808 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1407 % / 0.3785 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.8415
|
|||
|
|
|||
|
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 | | 0.931420 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.283415 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.014969 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.015547 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9738
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199480
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6638 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0970 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3466 % / 0.5564 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4757
|
|||
|
|
|||
|
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 | | 0.659478 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.207109 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.659478 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.207109 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.023177 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.023177 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028728 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199095
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019005
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9410 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3032 % / 0.7558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6660
|
|||
|
|
|||
|
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 | | -0.667737 |
|
|||
|
| 2 2 | 2 2 | 240 | | 0.204859 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.667737 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.204859 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.022643 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.022643 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035065 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9889
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198938
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020581
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1914670683 5.2100839587
|
|||
|
2 0.4248549303 11.5608907422
|
|||
|
3 0.4648808159 12.6500504925
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.230495484548328
|
|||
|
@@ 2 2 -459.997107622523686
|
|||
|
@@ 2 3 -459.957081736964255
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3388 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5226
|
|||
|
|
|||
|
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 | | 0.945521 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.116690 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.052605 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | 0.045603 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195283
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5631 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4369 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6409
|
|||
|
|
|||
|
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 | | 0.918534 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.249723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.053296 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.093292 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.076393 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9610
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195513
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042128
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9595 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8733
|
|||
|
|
|||
|
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 | | -0.222638 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.942950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.041228 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.056601 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.072190 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.048764 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.055510 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040202
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1724512826 4.6926381093
|
|||
|
2 0.4090469581 11.1307339379
|
|||
|
3 0.4561915998 12.4136048954
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.249511270198525
|
|||
|
@@ 2 2 -460.012915594693027
|
|||
|
@@ 2 3 -459.965770953040362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6926 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8357 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2266 % / 0.9377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2135
|
|||
|
|
|||
|
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 | | 0.954106 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.210916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.048465 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.024426 |
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | -0.025222 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198832
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7254 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3841 % / 0.8905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8007
|
|||
|
|
|||
|
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 | | 0.896349 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.334440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | -0.025159 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.037487 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.042578 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | -0.024921 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9590
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198721
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022580
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4136 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6095 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4298 % / 0.9607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4212
|
|||
|
|
|||
|
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 | | -0.295530 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.927532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (+) 49293 | -0.023731 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.028413 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031060 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.030537 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.026875 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.027067 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198605
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023584
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1914670683 5.2100839587
|
|||
|
2 0.4248549303 11.5608907422
|
|||
|
3 0.4648808159 12.6500504925
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.230495484548328
|
|||
|
@@ 3 2 -459.997107622523686
|
|||
|
@@ 3 3 -459.957081736964255
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.2101 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.3388 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.6612 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5226
|
|||
|
|
|||
|
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 | | 0.945521 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | 0.045603 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.116690 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.052605 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9552
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195283
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043180
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5609 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5631 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4369 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6409
|
|||
|
|
|||
|
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 | | 0.918534 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.249723 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.053296 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.076393 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.093292 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9610
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195513
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042128
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6501 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9595 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0405 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8733
|
|||
|
|
|||
|
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 | | -0.222638 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.942950 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.056601 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.041228 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.048764 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.055510 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.072190 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195918
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040202
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1724512826 4.6926381093
|
|||
|
2 0.4090469581 11.1307339379
|
|||
|
3 0.4561915998 12.4136048954
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.249511270198582
|
|||
|
@@ 3 2 -460.012915594693027
|
|||
|
@@ 3 3 -459.965770953040362
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.6926 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8357 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2266 % / 0.9377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.2135
|
|||
|
|
|||
|
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 | | 0.954106 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.210916 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | -0.025222 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.048465 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.024426 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9790
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198832
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021581
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1307 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7254 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3841 % / 0.8905 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8007
|
|||
|
|
|||
|
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 | | 0.896349 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.334440 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | -0.025159 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | -0.024921 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.037487 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.042578 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9590
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198721
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022580
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4136 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6095 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4298 % / 0.9607 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.4212
|
|||
|
|
|||
|
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 | | -0.295530 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.927532 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (+) 56047 | -0.023731 |
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.028413 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.030537 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.026875 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.027067 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031060 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9759
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198605
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023584
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4984398923 13.5632394148
|
|||
|
2 0.5006833862 13.6242879907
|
|||
|
3 0.5488012396 14.9336413867
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.923522660539277
|
|||
|
@@ 4 2 -459.921279166587567
|
|||
|
@@ 4 3 -459.873161313197670
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5632 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3468 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6532 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1355
|
|||
|
|
|||
|
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 | | 0.673417 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.673401 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.046247 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.050165 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.043531 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.046249 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.043532 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.050166 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9592
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196313
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038227
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6243 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4826 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5174 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2373
|
|||
|
|
|||
|
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 | | -0.666023 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.666024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.046268 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.040969 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.040969 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.046268 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.040969 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.040969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9477
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196451
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037510
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9336 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.7234 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.2766 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4332
|
|||
|
|
|||
|
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 | | 0.659215 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.659236 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.039658 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.039657 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9340
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196696
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036203
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4847293865 13.1901575735
|
|||
|
2 0.5021628856 13.6645472167
|
|||
|
3 0.5277154246 14.3598671717
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.937233166349131
|
|||
|
@@ 4 2 -459.919799667212260
|
|||
|
@@ 4 3 -459.894247128259224
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1902 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9410 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3032 % / 0.7558 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.6658
|
|||
|
|
|||
|
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 | | 0.667732 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.204871 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.667736 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.204879 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.022636 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.022638 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9883
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198938
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020582
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7972 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3221 % / 0.8807 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.0630
|
|||
|
|
|||
|
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 | | 0.676852 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.676850 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.023489 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024214 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.023490 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024214 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9584
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198794
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021935
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0756 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2580 % / 0.6664 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3525
|
|||
|
|
|||
|
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 | | 0.202991 |
|
|||
|
| 2 3 | 2 2 | 126 | | 0.655106 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.203010 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.655140 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | 0.004329 |
|
|||
|
| 3 2 1 1 | 2 1 5 4 | 94 70 | (-) 15481 | -0.003992 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | -0.004330 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004870 |
|
|||
|
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.003998 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.003918 |
|
|||
|
| 3 2 1 1 | 1 2 4 5 | 70 94 | (-) 20809 | 0.003992 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004870 |
|
|||
|
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.003997 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.003918 |
|
|||
|
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.003940 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.008906 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | (-) 15774 | -0.003854 |
|
|||
|
| 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.005166 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.006019 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.013012 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.005653 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.005995 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004232 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.006258 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.005546 |
|
|||
|
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.003939 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.006018 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.013011 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.005653 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.006258 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.005995 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.005545 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.008905 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | (-) 41326 | 0.003854 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004232 |
|
|||
|
| 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.005166 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | (-) 28257 | 0.004387 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.004612 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004397 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.009184 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | (-) 40353 | -0.004386 |
|
|||
|
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.004119 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.008235 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.009184 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.005529 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.004118 |
|
|||
|
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.004066 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004397 |
|
|||
|
| 1 1 3 2 | 26 31 1 2 | 163 189 | (+) 42087 | -0.004567 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.004066 |
|
|||
|
| 1 1 3 2 | 27 35 1 2 | 164 193 | (+) 42980 | -0.003864 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.004612 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.003904 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.004530 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.019009 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.018241 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.007657 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008433 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.007477 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008163 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (-) 74161 | 0.004180 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.004366 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.007221 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012094 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (+) 74463 | -0.004020 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005250 |
|
|||
|
| 4 1 1 1 | 2 41 1 4 | 2 170 | (-) 74574 | -0.003959 |
|
|||
|
| 4 1 1 1 | 9 1 2 5 | 20 173 | (-) 75033 | 0.003871 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | -0.004028 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.006543 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.015146 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007132 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.004081 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.004432 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.005795 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.007898 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.005502 |
|
|||
|
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005364 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006292 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007162 |
|
|||
|
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | -0.004319 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.011119 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.004415 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006548 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.005515 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.003904 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.004530 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.005794 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.006541 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.019011 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.018244 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.007655 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008432 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.007476 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008161 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (-) 88283 | 0.004180 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.004366 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007132 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.004081 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.007217 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012088 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (+) 88585 | -0.004018 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005248 |
|
|||
|
| 4 3 1 3 | 8 8 3 1 | 30 269 | (-) 89155 | 0.003871 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.007897 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.011117 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.004432 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.005500 |
|
|||
|
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005364 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006292 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007162 |
|
|||
|
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | -0.004319 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006548 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.005514 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.015144 |
|
|||
|
| 2 3 3 3 | 12 4 1 1 | 113 265 | (-) 88650 | -0.003958 |
|
|||
|
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.004415 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | -0.004028 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199073
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003846
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.4219625528354527
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -460.4308451786145042
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -460.4369961890226364
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -460.4369225766262730
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -460.4369059133554174
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -460.4369278225440212
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -460.4369305861680459
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -460.4369296603471753
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -460.4369302056401239
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -460.4369301541248092
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -460.4369301158844792
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -460.4369301181253604
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -460.436930118125
|
|||
|
Final 2-norm of the CC vector function: 5.77293122D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0609508516
|
|||
|
|
|||
|
Total RSTAR energy: -460.4219625528
|
|||
|
|
|||
|
Total CCSD energy: -460.4369301181
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.3577904348 9.7359729885
|
|||
|
2 0.4958124954 13.4917443082
|
|||
|
3 0.5256498211 14.3036592428
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.079139683306948
|
|||
|
@@ 1 2 -459.941117622732122
|
|||
|
@@ 1 3 -459.911280296992174
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.7360 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.8091 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.1909 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.2737
|
|||
|
|
|||
|
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 | | 0.924855 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.103155 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.050209 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.047936 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051056 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9346
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194740
|
|||
|
|
|||
|
Printed all double excitations greater than 0.045567
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7972 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2028 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7742
|
|||
|
|
|||
|
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 | | 0.670849 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.670849 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.050653 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.050653 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.050090 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.050090 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9541
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195752
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041002
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3923 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6077 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1027
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 174 | | -0.739931 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.325900 |
|
|||
|
| 2 2 | 1 2 | 239 | | -0.291804 |
|
|||
|
| 2 2 | 2 2 | 240 | | 0.203658 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.291804 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.203658 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.070631 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.063612 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9571
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194311
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047361
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.2094152783 5.6984795980
|
|||
|
2 0.4635390213 12.6135384044
|
|||
|
3 0.4826268643 13.1329450351
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.227514839798062
|
|||
|
@@ 1 2 -459.973391096843159
|
|||
|
@@ 1 3 -459.954303253803516
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.6985 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3122 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1450 % / 0.5428 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.0166
|
|||
|
|
|||
|
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 | | 0.929852 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.285515 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.016978 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.018984 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9730
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199311
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016586
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6135 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9188 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3318 % / 0.7494 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.5652
|
|||
|
|
|||
|
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 | | 0.654139 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.220766 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.654139 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.220766 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.026942 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.026942 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.028086 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9775
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198916
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1329 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7529 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2488 % / 0.9982 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8988
|
|||
|
|
|||
|
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 | | -0.665498 |
|
|||
|
| 2 2 | 2 2 | 240 | | 0.208715 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.665498 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.208715 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.026327 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.026327 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.035457 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9877
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198749
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022334
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1850913796 5.0365926454
|
|||
|
2 0.4242397086 11.5441497077
|
|||
|
3 0.4655311931 12.6677481582
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.251838738484480
|
|||
|
@@ 2 2 -460.012690409529512
|
|||
|
@@ 2 3 -459.971398924987284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0366 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6540 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3139
|
|||
|
|
|||
|
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 | | 0.922977 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.197682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.181481 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.077385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191472
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5441 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4504 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1255
|
|||
|
|
|||
|
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 | | 0.890297 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.306951 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.102429 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.074051 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194371
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4883
|
|||
|
|
|||
|
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 | | -0.269750 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.921790 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.053948 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.072654 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.055439 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.051273 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195213
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043494
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1686006434 4.5878568849
|
|||
|
2 0.4079547782 11.1010142087
|
|||
|
3 0.4573557963 12.4452842932
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.268329474752932
|
|||
|
@@ 2 2 -460.028975339968554
|
|||
|
@@ 2 3 -459.979574321845405
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1073 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1680 % / 1.7247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1996
|
|||
|
|
|||
|
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 | | 0.947243 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.222247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.078719 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.037792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198098
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5145 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3037 % / 1.1818 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1435
|
|||
|
|
|||
|
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 | | 0.872792 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.381779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.030116 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.051087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198509
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3141 % / 1.1312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2579
|
|||
|
|
|||
|
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 | | -0.333469 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.907015 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.027020 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.031419 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.025087 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.029699 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.025634 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198550
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024044
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1850913796 5.0365926454
|
|||
|
2 0.4242397086 11.5441497077
|
|||
|
3 0.4655311931 12.6677481582
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.251838738484253
|
|||
|
@@ 3 2 -460.012690409529114
|
|||
|
@@ 3 3 -459.971398924986943
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.0366 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.6540 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.3460 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.3139
|
|||
|
|
|||
|
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 | | 0.922977 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.197682 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.181481 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.077385 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9643
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191472
|
|||
|
|
|||
|
Printed all double excitations greater than 0.057779
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5441 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.4504 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.5496 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1255
|
|||
|
|
|||
|
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 | | 0.890297 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.306951 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.074051 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.102429 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194371
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047115
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.6677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4883
|
|||
|
|
|||
|
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 | | -0.269750 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.921790 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.053948 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.055439 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.051273 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.072654 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9677
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195213
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043494
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.1686006434 4.5878568849
|
|||
|
2 0.4079547782 11.1010142087
|
|||
|
3 0.4573557963 12.4452842932
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.268329474752591
|
|||
|
@@ 3 2 -460.028975339968270
|
|||
|
@@ 3 3 -459.979574321845064
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5879 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1073 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1680 % / 1.7247 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1996
|
|||
|
|
|||
|
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 | | 0.947243 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.222247 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.078719 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.037792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198098
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027515
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.1010 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5145 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3037 % / 1.1818 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1435
|
|||
|
|
|||
|
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 | | 0.872792 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.381779 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.030116 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.051087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9545
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198509
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024376
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.4453 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5548 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3141 % / 1.1312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.2579
|
|||
|
|
|||
|
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 | | -0.333469 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.907015 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.027020 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.025087 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.029699 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.025634 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.031419 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9684
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198550
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024044
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4958122830 13.4917385293
|
|||
|
2 0.4978184562 13.5463292794
|
|||
|
3 0.5444546091 14.8153635530
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.941117835104194
|
|||
|
@@ 4 2 -459.939111661891673
|
|||
|
@@ 4 3 -459.892475509029225
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4917 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2476 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7524 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4768
|
|||
|
|
|||
|
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 | | 0.668924 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.668924 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.050507 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.055171 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.044722 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.050507 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.044722 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.055171 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9540
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195190
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043600
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5463 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4041 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5959 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5561
|
|||
|
|
|||
|
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 | | -0.660984 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.660984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.050991 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.050991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9375
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195350
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042876
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8154 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4707 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5293 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5911
|
|||
|
|
|||
|
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 | | 0.651498 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.651502 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.008729 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.008729 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009747 |
|
|||
|
| 3 2 1 1 | 3 2 5 4 | 95 71 | 15705 | 0.010601 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | 0.009897 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009747 |
|
|||
|
| 3 2 1 1 | 2 3 4 5 | 71 95 | 21033 | -0.010601 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | -0.009897 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | 15769 | 0.012464 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | 0.009375 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | 0.032723 |
|
|||
|
| 1 2 3 1 | 27 2 1 4 | 164 71 | 15774 | -0.015630 |
|
|||
|
| 1 2 3 1 | 33 2 1 4 | 170 71 | 15780 | 0.015422 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.032723 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015422 |
|
|||
|
| 1 2 3 1 | 26 3 1 4 | 163 72 | 15996 | -0.009594 |
|
|||
|
| 1 2 3 1 | 33 3 2 4 | 213 72 | 16046 | 0.009594 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | 20910 | -0.016299 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.016299 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | 21121 | 0.014909 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.032723 |
|
|||
|
| 3 1 1 2 | 3 12 4 1 | 72 127 | 28170 | -0.009594 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015422 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.016299 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | 40211 | -0.012464 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | 40235 | -0.014909 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | -0.009375 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.032723 |
|
|||
|
| 3 1 1 2 | 3 27 4 2 | 72 185 | 41104 | -0.009594 |
|
|||
|
| 3 1 1 2 | 2 28 4 2 | 71 186 | 41326 | 0.015630 |
|
|||
|
| 3 1 1 2 | 2 34 4 2 | 71 192 | 42664 | 0.015422 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | 42910 | -0.016299 |
|
|||
|
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | -0.029972 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | 0.010010 |
|
|||
|
| 1 1 3 2 | 25 12 1 1 | 162 127 | 28260 | -0.010617 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | 28267 | 0.009424 |
|
|||
|
| 1 1 3 2 | 22 13 1 1 | 159 128 | 28480 | 0.010741 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | 40303 | -0.029972 |
|
|||
|
| 1 1 3 2 | 33 23 1 2 | 170 181 | 40310 | -0.010741 |
|
|||
|
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | 0.029972 |
|
|||
|
| 1 1 3 2 | 34 23 2 2 | 214 181 | 40354 | -0.010741 |
|
|||
|
| 1 1 3 2 | 26 25 1 2 | 163 183 | 40749 | 0.010010 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | -0.010010 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | 40972 | -0.010617 |
|
|||
|
| 1 1 3 2 | 33 26 2 2 | 213 184 | 41022 | 0.010617 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | 41191 | -0.029972 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | 41193 | 0.010010 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | 41194 | -0.010617 |
|
|||
|
| 1 1 3 2 | 32 27 1 2 | 169 185 | 41201 | 0.009423 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | 42533 | 0.009423 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | 42583 | -0.009423 |
|
|||
|
| 1 1 3 2 | 22 34 1 2 | 159 192 | 42752 | -0.010741 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.010329 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | 73850 | 0.010585 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.037651 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.017128 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018093 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | 74162 | 0.010704 |
|
|||
|
| 4 1 1 1 | 3 38 4 4 | 36 167 | 74167 | -0.010329 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | 74462 | 0.027290 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | 74463 | 0.011384 |
|
|||
|
| 4 1 1 1 | 7 40 4 4 | 40 169 | 74465 | 0.009200 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | 75189 | -0.010276 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.015435 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.020933 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011262 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.014896 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.036677 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.018019 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.015435 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | 0.008755 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | 75690 | 0.010295 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.020933 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011262 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.010329 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.014896 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | 73961 | -0.010768 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | 74112 | 0.016142 |
|
|||
|
| 2 1 3 1 | 6 37 2 4 | 130 166 | 74114 | -0.011355 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | 0.020933 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | 74117 | -0.010723 |
|
|||
|
| 2 1 3 1 | 10 37 2 4 | 134 166 | 74118 | -0.008802 |
|
|||
|
| 2 1 3 1 | 15 37 2 4 | 139 166 | 74123 | 0.011262 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.021545 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.013051 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.015435 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.015435 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | 87972 | -0.010585 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.014896 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | 88037 | 0.010768 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.014896 |
|
|||
|
| 4 3 1 3 | 2 2 1 1 | 2 263 | 88245 | 0.011262 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.037651 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.017128 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.018093 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | 88284 | -0.010704 |
|
|||
|
| 4 3 1 3 | 2 2 5 1 | 46 263 | 88289 | -0.010329 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.018019 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.015435 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | -0.008755 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | 88584 | -0.027290 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | 88585 | -0.011384 |
|
|||
|
| 4 3 1 3 | 6 4 5 1 | 50 265 | 88587 | -0.009200 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.015435 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.015435 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.021544 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | 89812 | -0.010295 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | 88234 | -0.016142 |
|
|||
|
| 2 3 3 3 | 16 1 2 1 | 140 262 | 88236 | 0.011355 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.020933 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | 88239 | 0.010723 |
|
|||
|
| 2 3 3 3 | 20 1 2 1 | 144 262 | 88240 | 0.008802 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.013051 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.015435 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.036677 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | 89265 | 0.010276 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9389
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008513
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4826278387 13.1329715491
|
|||
|
2 0.4990585059 13.5800727474
|
|||
|
3 0.5244178522 14.2701356625
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.954302279433477
|
|||
|
@@ 4 2 -459.937871612220647
|
|||
|
@@ 4 3 -459.912512265934822
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.1330 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7530 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2487 % / 0.9983 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.8990
|
|||
|
|
|||
|
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 | | 0.665499 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.208705 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.665499 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.208707 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.026330 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026330 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9871
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198749
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022334
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5801 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5715 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2568 % / 1.1717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3068
|
|||
|
|
|||
|
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 | | 0.676231 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.676230 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.026210 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.026582 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.026210 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.026582 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198566
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023904
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2701 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8253 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1974 % / 0.9772 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.1723
|
|||
|
|
|||
|
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 | | 0.206526 |
|
|||
|
| 2 3 | 2 2 | 126 | | 0.651434 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.206532 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.651451 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.005170 |
|
|||
|
| 3 2 1 1 | 3 2 5 4 | 95 71 | (-) 15705 | 0.005147 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004947 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.005169 |
|
|||
|
| 3 2 1 1 | 2 3 4 5 | 71 95 | (-) 21033 | -0.005147 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004947 |
|
|||
|
| 1 2 3 1 | 22 1 1 4 | 159 70 | (-) 15546 | 0.004554 |
|
|||
|
| 1 2 3 1 | 33 1 2 4 | 213 70 | (-) 15600 | -0.004410 |
|
|||
|
| 1 2 3 1 | 22 2 1 4 | 159 71 | (-) 15769 | 0.005281 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.009459 |
|
|||
|
| 1 2 3 1 | 33 2 1 4 | 170 71 | (-) 15780 | 0.006473 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | 0.005727 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | -0.016388 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | 0.007823 |
|
|||
|
| 1 2 3 1 | 33 3 2 4 | 213 72 | (-) 16046 | 0.005088 |
|
|||
|
| 1 2 3 1 | 22 1 1 5 | 159 93 | (-) 20675 | 0.004957 |
|
|||
|
| 1 2 3 1 | 22 2 1 5 | 159 94 | (-) 20898 | 0.013447 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.004483 |
|
|||
|
| 1 2 3 1 | 30 2 1 5 | 167 94 | (-) 20906 | 0.004866 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | 0.007742 |
|
|||
|
| 1 2 3 1 | 22 3 1 5 | 159 95 | (-) 21121 | -0.011199 |
|
|||
|
| 3 1 1 2 | 1 12 4 1 | 70 127 | (-) 28168 | 0.004409 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | 0.005727 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | 0.016387 |
|
|||
|
| 3 1 1 2 | 3 12 4 1 | 72 127 | (-) 28170 | -0.005088 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | -0.007823 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | -0.007742 |
|
|||
|
| 3 1 1 2 | 1 23 4 2 | 70 181 | (-) 40210 | -0.004554 |
|
|||
|
| 3 1 1 2 | 2 23 4 2 | 71 181 | (-) 40211 | -0.005280 |
|
|||
|
| 3 1 1 2 | 1 23 5 2 | 93 181 | (-) 40233 | -0.004956 |
|
|||
|
| 3 1 1 2 | 2 23 5 2 | 94 181 | (-) 40234 | -0.013446 |
|
|||
|
| 3 1 1 2 | 3 23 5 2 | 95 181 | (-) 40235 | 0.011198 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | -0.004483 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.009459 |
|
|||
|
| 3 1 1 2 | 2 31 5 2 | 94 189 | (-) 42018 | -0.004866 |
|
|||
|
| 3 1 1 2 | 2 34 4 2 | 71 192 | (-) 42664 | 0.006473 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | (-) 28269 | 0.005103 |
|
|||
|
| 1 1 3 2 | 26 14 1 1 | 163 129 | (-) 28707 | 0.004418 |
|
|||
|
| 1 1 3 2 | 26 23 1 2 | 163 181 | (-) 40303 | 0.016825 |
|
|||
|
| 1 1 3 2 | 33 23 1 2 | 170 181 | (-) 40310 | 0.005779 |
|
|||
|
| 1 1 3 2 | 26 25 1 2 | 163 183 | (-) 40749 | -0.005275 |
|
|||
|
| 1 1 3 2 | 26 26 1 2 | 163 184 | (-) 40972 | 0.005913 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (+) 41191 | 0.004929 |
|
|||
|
| 1 1 3 2 | 22 27 1 2 | 159 185 | (-) 41191 | 0.016826 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (+) 41193 | -0.006254 |
|
|||
|
| 1 1 3 2 | 24 27 1 2 | 161 185 | (-) 41193 | -0.005275 |
|
|||
|
| 1 1 3 2 | 25 27 1 2 | 162 185 | (-) 41194 | 0.005913 |
|
|||
|
| 1 1 3 2 | 32 27 1 2 | 169 185 | (-) 41201 | -0.005014 |
|
|||
|
| 1 1 3 2 | 35 27 2 2 | 215 185 | (-) 41247 | 0.004418 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (-) 42533 | -0.005014 |
|
|||
|
| 1 1 3 2 | 22 34 1 2 | 159 192 | (-) 42752 | 0.005779 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | (-) 43029 | 0.005103 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (+) 73850 | -0.004489 |
|
|||
|
| 4 1 1 1 | 2 36 2 4 | 13 165 | (-) 73850 | 0.005575 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (+) 74155 | -0.015466 |
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | (-) 74155 | 0.018208 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (+) 74156 | -0.005958 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | 0.008315 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | -0.006428 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.008929 |
|
|||
|
| 4 1 1 1 | 9 38 3 4 | 31 167 | (-) 74162 | 0.005354 |
|
|||
|
| 4 1 1 1 | 3 38 4 4 | 36 167 | (-) 74167 | -0.005097 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (+) 74462 | -0.004957 |
|
|||
|
| 4 1 1 1 | 4 40 4 4 | 37 169 | (-) 74462 | 0.012760 |
|
|||
|
| 4 1 1 1 | 5 40 4 4 | 38 169 | (-) 74463 | 0.005363 |
|
|||
|
| 4 1 1 1 | 7 2 3 5 | 29 174 | (-) 75189 | -0.004402 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.007407 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | -0.017142 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.007957 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | -0.005544 |
|
|||
|
| 3 1 2 1 | 11 5 2 5 | 89 177 | (-) 75690 | 0.005319 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | -0.006352 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | -0.005691 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | 0.008130 |
|
|||
|
| 2 1 3 1 | 6 37 2 4 | 130 166 | (-) 74114 | -0.005870 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (+) 74116 | 0.006168 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.010839 |
|
|||
|
| 2 1 3 1 | 9 37 2 4 | 133 166 | (-) 74117 | -0.005387 |
|
|||
|
| 2 1 3 1 | 10 37 2 4 | 134 166 | (-) 74118 | -0.004544 |
|
|||
|
| 2 1 3 1 | 15 37 2 4 | 139 166 | (-) 74123 | 0.005596 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | -0.010913 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.006602 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | 0.007872 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (+) 87972 | -0.004489 |
|
|||
|
| 4 2 1 2 | 1 23 3 2 | 23 261 | (-) 87972 | 0.005575 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | -0.006352 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.007407 |
|
|||
|
| 4 3 1 3 | 2 2 1 1 | 2 263 | (-) 88245 | -0.005596 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (+) 88277 | -0.015466 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | (-) 88277 | 0.018207 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (+) 88278 | -0.005958 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | 0.008314 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.006428 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | 0.008929 |
|
|||
|
| 4 3 1 3 | 8 2 4 1 | 41 263 | (-) 88284 | 0.005354 |
|
|||
|
| 4 3 1 3 | 2 2 5 1 | 46 263 | (-) 88289 | 0.005096 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.007957 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | -0.005544 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (+) 88584 | -0.004957 |
|
|||
|
| 4 3 1 3 | 3 4 5 1 | 47 265 | (-) 88584 | 0.012759 |
|
|||
|
| 4 3 1 3 | 4 4 5 1 | 48 265 | (-) 88585 | 0.005363 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | 0.005691 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | -0.010913 |
|
|||
|
| 3 3 2 3 | 21 12 2 1 | 99 273 | (-) 89812 | 0.005319 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | 0.008129 |
|
|||
|
| 2 3 3 3 | 16 1 2 1 | 140 262 | (-) 88236 | -0.005869 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (+) 88238 | -0.006168 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.010839 |
|
|||
|
| 2 3 3 3 | 19 1 2 1 | 143 262 | (-) 88239 | -0.005387 |
|
|||
|
| 2 3 3 3 | 20 1 2 1 | 144 262 | (-) 88240 | -0.004544 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.006602 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | 0.007872 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | -0.017142 |
|
|||
|
| 2 3 3 3 | 16 8 2 1 | 140 269 | (-) 89265 | -0.004402 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9704
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198822
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.004335
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 307
|
|||
|
Number of t2 amplitudes : 108108
|
|||
|
Total number of amplitudes in ccsd : 108415
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -460.4369301181253604
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -460.4490351725880259
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -460.4494288481514559
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -460.4497601518929741
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -460.4497880539331049
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -460.4497779712322085
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -460.4497785561482601
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -460.4497792343693163
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -460.4497789977456819
|
|||
|
Iter. 9: Coupled cluster CC3 energy : -460.4497789746955050
|
|||
|
Iter. 10: Coupled cluster CC3 energy : -460.4497789576712989
|
|||
|
Iter. 11: Coupled cluster CC3 energy : -460.4497789558006389
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -460.449778955801
|
|||
|
Final 2-norm of the CC vector function: 1.73953336D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0609508516
|
|||
|
|
|||
|
Total RSTAR energy: -460.4369301181
|
|||
|
|
|||
|
Total CC3 energy: -460.4497789558
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.525650
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3530620953 9.6073083242
|
|||
|
2 0.4933175832 13.4238542930
|
|||
|
3 0.5218020283 14.1989554746
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.096716860538038
|
|||
|
@@ 1 2 -459.956461372638614
|
|||
|
@@ 1 3 -459.927976927463874
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6073 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5465 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8073
|
|||
|
|
|||
|
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 | | 0.921832 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.124699 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.061739 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056416 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051331 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9354
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193439
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050808
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4239 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5253 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1552
|
|||
|
|
|||
|
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 | | 0.666166 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.666166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065187 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.065187 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057244 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9501
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194448
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1990 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2317
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 174 | | -0.748026 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.314022 |
|
|||
|
| 2 2 | 1 2 | 239 | | -0.251352 |
|
|||
|
| 2 2 | 2 2 | 240 | | 0.207724 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.251352 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.207724 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.088012 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.105296 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.081714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9467
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191062
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059121
|
|||
|
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= 0.521802
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.353072 9.607580
|
|||
|
2 0.493317 13.423828
|
|||
|
3 0.521814 14.199289
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.927964672628491
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6076 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5465 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4535 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8073
|
|||
|
|
|||
|
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 | | 0.921830 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.124694 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.061737 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056415 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051331 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9354
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193439
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050807
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4238 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5253 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4747 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1552
|
|||
|
|
|||
|
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 | | 0.666166 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.666166 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.065187 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.065187 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057244 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057244 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9501
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194448
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046796
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1993 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.2670 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.7330 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2328
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 5 | 174 | | -0.748013 |
|
|||
|
| 1 1 | 3 5 | 175 | | -0.313982 |
|
|||
|
| 2 2 | 1 2 | 239 | | -0.251423 |
|
|||
|
| 2 2 | 2 2 | 240 | | 0.207758 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.251423 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.207758 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | 0.087982 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | 0.105284 |
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.081677 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9468
|
|||
|
|
|||
|
Printed all single excitations greater than 0.191067
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059103
|
|||
|
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= 0.493317
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.353169 9.610207
|
|||
|
2 0.493356 13.424893
|
|||
|
|
|||
|
Converged root to diff. -0.000039 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.956423207355044
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6102 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.5622 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.4378 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8122
|
|||
|
|
|||
|
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 | | 0.921856 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.124456 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.061625 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056343 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051333 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9354
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193455
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4249 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.5484 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.4516 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.1645
|
|||
|
|
|||
|
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 | | 0.666269 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.666269 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.064930 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | 0.064930 |
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.057125 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.057125 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9502
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194472
|
|||
|
|
|||
|
Printed all double excitations greater than 0.046697
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.353169
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.353607 9.622127
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.353607
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.353606 9.622099
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -460.096173304848378
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.6221 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.6289 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.3711 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8335
|
|||
|
|
|||
|
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 | | 0.922014 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 5 | 173 173 | 15051 | -0.123383 |
|
|||
|
| 1 1 1 1 | 2 1 5 5 | 174 173 | 15224 | -0.061092 |
|
|||
|
| 1 1 1 1 | 4 1 5 5 | 176 173 | 15573 | -0.056017 |
|
|||
|
| 1 1 1 1 | 6 1 5 5 | 178 173 | 15926 | -0.051384 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9353
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193524
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050482
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.482627
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.2107821241 5.7356733631
|
|||
|
2 0.4623786879 12.5819641277
|
|||
|
3 0.4808368394 13.0842359791
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -460.238996831714985
|
|||
|
@@ 1 2 -459.987400267871124
|
|||
|
@@ 1 3 -459.968942116406708
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1905 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1729 % / 0.6366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0692
|
|||
|
|
|||
|
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 | | 0.929943 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.284370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019365 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199189
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5820 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5869 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4491 % / 0.9640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3527
|
|||
|
|
|||
|
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 | | 0.653277 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.220608 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.653277 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.220608 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033759 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033759 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198582
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3589 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3346 % / 1.3064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7418
|
|||
|
|
|||
|
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 | | -0.665014 |
|
|||
|
| 2 2 | 2 2 | 240 | | 0.206020 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.665014 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.206020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.033446 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033446 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.042296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198352
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025621
|
|||
|
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= 0.480837
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.210782 5.735671
|
|||
|
2 0.462376 12.581893
|
|||
|
3 0.480834 13.084158
|
|||
|
|
|||
|
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.968944984743644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7357 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1905 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1729 % / 0.6366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0692
|
|||
|
|
|||
|
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 | | 0.929943 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.284370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019365 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199189
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5819 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5869 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4491 % / 0.9640 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3527
|
|||
|
|
|||
|
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 | | 0.653277 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.220608 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.653277 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.220608 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033759 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033759 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033585 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198582
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0842 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3589 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3346 % / 1.3064 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7418
|
|||
|
|
|||
|
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 | | -0.665014 |
|
|||
|
| 2 2 | 2 2 | 240 | | 0.206020 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.665014 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.206020 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.033446 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033446 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.042296 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198352
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025621
|
|||
|
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= 0.462376
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.210781 5.735650
|
|||
|
2 0.462387 12.582187
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.987392073730746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7356 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1905 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1729 % / 0.6366 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0692
|
|||
|
|
|||
|
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 | | 0.929942 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.284371 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019365 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.021139 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199189
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017995
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5822 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5896 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4479 % / 0.9624 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.3608
|
|||
|
|
|||
|
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 | | 0.653278 |
|
|||
|
| 2 2 | 2 2 | 240 | | -0.220638 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.653278 |
|
|||
|
| 3 3 | 2 2 | 286 | | -0.220638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | 0.033712 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | 0.033712 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | 0.033527 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9769
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198585
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023752
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.210781
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.210985 5.741186
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.210985
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.210985 5.741186
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -460.238794254176753
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2017 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1701 % / 0.6282 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.1477
|
|||
|
|
|||
|
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 | | 0.929958 |
|
|||
|
| 1 1 | 2 5 | 174 | | 0.284444 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 5 4 | 173 130 | (-) 15008 | 0.019106 |
|
|||
|
| 1 1 1 1 | 2 1 5 4 | 174 130 | (-) 15181 | 0.020941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9729
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199200
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017869
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.465531
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1778283120 4.8389545219
|
|||
|
2 0.4204941447 11.4422277302
|
|||
|
3 0.4622627302 12.5788087587
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.271950643777643
|
|||
|
@@ 2 2 -460.029284811073467
|
|||
|
@@ 2 3 -459.987516225553520
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9057 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8308
|
|||
|
|
|||
|
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 | | 0.907597 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.200909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.222633 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.090134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188580
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4422 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5483 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5242
|
|||
|
|
|||
|
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 | | 0.884225 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.289378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056097 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.134078 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088261 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9458
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192404
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7156 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8617
|
|||
|
|
|||
|
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 | | -0.253627 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.920069 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.051642 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.069816 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084976 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.071251 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062903 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050137
|
|||
|
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= 0.462263
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.177839 4.839247
|
|||
|
2 0.420493 11.442199
|
|||
|
3 0.462262 12.578778
|
|||
|
|
|||
|
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 -459.987517346184973
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9057 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8308
|
|||
|
|
|||
|
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 | | 0.907601 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.200890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.222633 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.090133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188580
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4422 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5482 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5241
|
|||
|
|
|||
|
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 | | 0.884238 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.289348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.056098 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.134082 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.088262 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9458
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192404
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054596
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7158 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8617
|
|||
|
|
|||
|
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 | | -0.253568 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.920088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.051642 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | 49293 | -0.069815 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | 0.084979 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | 0.071242 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | 0.062904 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050137
|
|||
|
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= 0.420493
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.177997 4.843552
|
|||
|
2 0.420551 11.443769
|
|||
|
|
|||
|
Converged root to diff. -0.000058 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -460.029228184078079
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8436 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9635 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0365 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8392
|
|||
|
|
|||
|
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 | | 0.907942 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.200783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.221787 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.089906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9602
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188641
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066442
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5928 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5356
|
|||
|
|
|||
|
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 | | 0.884504 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.289394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.055815 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | 48986 | -0.133307 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.087898 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9459
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192450
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054433
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.177997
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178840 4.866491
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.178840
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178838 4.866427
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -460.270941056658728
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8664 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2340 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8790
|
|||
|
|
|||
|
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 | | 0.909532 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.200256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | 48679 | -0.217790 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | 48680 | -0.088854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188927
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065623
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.457356
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1636176911 4.4522638563
|
|||
|
2 0.4052424661 11.0272084426
|
|||
|
3 0.4544024610 12.3649199516
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -460.286161264692055
|
|||
|
@@ 2 2 -460.044536489724010
|
|||
|
@@ 2 3 -459.995376494825223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4758 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2098 % / 2.3144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2142
|
|||
|
|
|||
|
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 | | 0.943226 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.225800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.097837 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.044236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197460
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8901 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4551 % / 1.6549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8114
|
|||
|
|
|||
|
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 | | 0.872882 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.371851 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.041861 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.067656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197879
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029051
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4623 % / 1.6149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8659
|
|||
|
|
|||
|
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 | | -0.328915 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.907265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.043842 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.034227 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.037175 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.033841 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.036761 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031360 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197912
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028825
|
|||
|
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= 0.454402
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163617 4.452253
|
|||
|
2 0.405235 11.027013
|
|||
|
3 0.454394 12.364703
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.995384472148316
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4758 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2098 % / 2.3144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2142
|
|||
|
|
|||
|
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 | | 0.943229 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.225785 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.097837 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.044236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197460
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8900 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4551 % / 1.6549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8113
|
|||
|
|
|||
|
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 | | 0.872912 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.371784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.041863 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.067659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197879
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4623 % / 1.6149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8660
|
|||
|
|
|||
|
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 | | -0.328832 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.907301 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.043843 |
|
|||
|
| 2 2 1 2 | 10 7 1 1 | 10 222 | (-) 49293 | 0.034227 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | (-) 49359 | -0.037176 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | 0.033837 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | -0.036754 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | (-) 49405 | -0.031361 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197912
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028825
|
|||
|
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= 0.405235
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163765 4.456267
|
|||
|
2 0.405290 11.028496
|
|||
|
|
|||
|
Converged root to diff. -0.000054 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -460.044489163197568
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4922 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2086 % / 2.2992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2350
|
|||
|
|
|||
|
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 | | 0.943356 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.225631 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.097352 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.044108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197476
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031672
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9082 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4501 % / 1.6417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8414
|
|||
|
|
|||
|
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 | | 0.873055 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.371773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (+) 48986 | -0.041488 |
|
|||
|
| 1 2 2 2 | 34 5 1 1 | 149 220 | (-) 48986 | 0.067201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9522
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197897
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028926
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.163765
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.164405 4.473700
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.164405
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.164405 4.473697
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -460.285373610551858
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4737 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5572 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2040 % / 2.2388 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3195
|
|||
|
|
|||
|
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 | | 0.943850 |
|
|||
|
| 1 2 | 2 2 | 160 | | 0.225029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 19 4 3 1 | 65 219 | (-) 48679 | 0.095419 |
|
|||
|
| 2 2 1 2 | 20 4 3 1 | 66 219 | (-) 48680 | 0.043563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197542
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031259
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.465531
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1778283120 4.8389545218
|
|||
|
2 0.4204941447 11.4422277302
|
|||
|
3 0.4622627302 12.5788087587
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.271950643778382
|
|||
|
@@ 3 2 -460.029284811074035
|
|||
|
@@ 3 3 -459.987516225554259
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8390 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9057 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8308
|
|||
|
|
|||
|
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 | | 0.907597 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.200909 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.222633 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.090134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188580
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4422 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5483 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4517 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5242
|
|||
|
|
|||
|
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 | | 0.884225 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.289378 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056097 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088261 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.134078 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9458
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192404
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054595
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7156 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2844 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8617
|
|||
|
|
|||
|
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 | | -0.253627 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.920069 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.069816 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.051642 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.071251 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062903 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050137
|
|||
|
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= 0.462263
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.177839 4.839247
|
|||
|
2 0.420493 11.442199
|
|||
|
3 0.462262 12.578778
|
|||
|
|
|||
|
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 -459.987517346185541
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8392 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9057 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0943 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8308
|
|||
|
|
|||
|
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 | | 0.907601 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.200890 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.222633 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.090133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9601
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188580
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066616
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4422 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5482 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4518 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5241
|
|||
|
|
|||
|
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 | | 0.884238 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.289348 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.056098 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.088262 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.134082 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9458
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192404
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054596
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.5788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7158 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2842 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8617
|
|||
|
|
|||
|
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 | | -0.253568 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.920088 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | 56047 | -0.069815 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.051642 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | 0.071242 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | 0.062904 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | 0.084979 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9668
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193614
|
|||
|
|
|||
|
Printed all double excitations greater than 0.050137
|
|||
|
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= 0.420493
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.177997 4.843552
|
|||
|
2 0.420551 11.443769
|
|||
|
|
|||
|
Converged root to diff. -0.000058 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -460.029228184078704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8436 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 88.9635 %
|
|||
|
|
|||
|
Double Excitation Contribution : 11.0365 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8392
|
|||
|
|
|||
|
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 | | 0.907942 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.200783 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.221787 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.089906 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9602
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188641
|
|||
|
|
|||
|
Printed all double excitations greater than 0.066442
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.5928 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.4072 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5356
|
|||
|
|
|||
|
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 | | 0.884504 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.289394 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.055815 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.087898 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | 55740 | -0.133307 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9459
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192450
|
|||
|
|
|||
|
Printed all double excitations greater than 0.054433
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.177997
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178840 4.866491
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.178840
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.178838 4.866427
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -460.270941056659410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.8664 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.2340 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.7660 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8790
|
|||
|
|
|||
|
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 | | 0.909532 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.200256 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | 55433 | -0.217790 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | 55434 | -0.088854 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9606
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188927
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065623
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.457356
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1636176911 4.4522638563
|
|||
|
2 0.4052424661 11.0272084426
|
|||
|
3 0.4544024610 12.3649199515
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -460.286161264692851
|
|||
|
@@ 3 2 -460.044536489724635
|
|||
|
@@ 3 3 -459.995376494825905
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4758 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2098 % / 2.3144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2142
|
|||
|
|
|||
|
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 | | 0.943226 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.225800 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.097837 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.044236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197460
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8901 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4551 % / 1.6549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8114
|
|||
|
|
|||
|
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 | | 0.872882 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.371851 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.041861 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.067656 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197879
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029051
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3649 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4623 % / 1.6149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8659
|
|||
|
|
|||
|
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 | | -0.328915 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.907265 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.034227 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.043842 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.033841 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.036761 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031360 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.037175 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197912
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028825
|
|||
|
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= 0.454402
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163617 4.452253
|
|||
|
2 0.405235 11.027013
|
|||
|
3 0.454394 12.364703
|
|||
|
|
|||
|
Converged root to diff. 0.000008 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.995384472149055
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4523 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4758 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2098 % / 2.3144 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2142
|
|||
|
|
|||
|
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 | | 0.943229 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.225785 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.097837 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.044236 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197460
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031775
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0270 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8900 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4551 % / 1.6549 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8113
|
|||
|
|
|||
|
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 | | 0.872912 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.371784 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.041863 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.067659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9521
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197879
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029052
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3647 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9228 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4623 % / 1.6149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8660
|
|||
|
|
|||
|
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 | | -0.328832 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.907301 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 5 14 4 2 | 74 252 | (-) 56047 | 0.034227 |
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.043843 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | 0.033837 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | -0.036754 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | (-) 56113 | -0.031361 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | (-) 56159 | -0.037176 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9692
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197912
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028825
|
|||
|
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= 0.405235
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.163765 4.456267
|
|||
|
2 0.405290 11.028496
|
|||
|
|
|||
|
Converged root to diff. -0.000054 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -460.044489163198250
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4563 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4922 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2086 % / 2.2992 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2350
|
|||
|
|
|||
|
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 | | 0.943356 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.225631 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.097352 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.044108 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9758
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197476
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031672
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.0285 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.9082 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.4501 % / 1.6417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.8414
|
|||
|
|
|||
|
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 | | 0.873055 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.371773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (+) 55740 | -0.041488 |
|
|||
|
| 1 2 3 2 | 33 12 2 2 | 213 250 | (-) 55740 | 0.067201 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9522
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197897
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.028926
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.163765
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.164405 4.473700
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.164405
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.164405 4.473697
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -460.285373610552654
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.4737 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5572 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2040 % / 2.2388 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3195
|
|||
|
|
|||
|
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 | | 0.943850 |
|
|||
|
| 1 3 | 2 2 | 182 | | 0.225029 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 2 2 | 3 11 2 2 | 129 249 | (-) 55433 | 0.095419 |
|
|||
|
| 4 2 2 2 | 4 11 2 2 | 130 249 | (-) 55434 | 0.043563 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9760
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197542
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031259
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.544455
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4932963417 13.4232762844
|
|||
|
2 0.4953345769 13.4787394836
|
|||
|
3 0.5424426217 14.7606145903
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.956482614064385
|
|||
|
@@ 4 2 -459.954444378932919
|
|||
|
@@ 4 3 -459.907336334124466
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8837
|
|||
|
|
|||
|
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 | | 0.663540 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.663540 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065086 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061444 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052750 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.065086 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052750 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061444 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9498
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193682
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9600
|
|||
|
|
|||
|
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 | | -0.655496 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.655496 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065543 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049575 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049575 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.065543 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049575 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049575 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9369
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193913
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2303 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7697 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0413
|
|||
|
|
|||
|
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 | | 0.646206 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.646210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.050073 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.050072 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9166
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194145
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048041
|
|||
|
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= 0.542443
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.493297 13.423287
|
|||
|
2 0.495335 13.478738
|
|||
|
3 0.542443 14.760629
|
|||
|
|
|||
|
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 -459.907335790934724
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4233 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.7822 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.2178 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8837
|
|||
|
|
|||
|
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 | | 0.663540 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.663540 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065086 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061444 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052750 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.065086 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052750 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061444 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9498
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193682
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4787 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0053 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9947 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9600
|
|||
|
|
|||
|
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 | | -0.655495 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.655495 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065543 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049574 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049574 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.065543 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049574 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049574 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9369
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193913
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048968
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.7606 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.2303 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.7697 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0413
|
|||
|
|
|||
|
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 | | 0.646206 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.646210 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 2 38 3 4 | 24 167 | 74155 | 0.050072 |
|
|||
|
| 4 3 1 3 | 1 2 4 1 | 34 263 | 88277 | -0.050072 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9166
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194145
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048040
|
|||
|
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= 0.495335
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.493353 13.424818
|
|||
|
2 0.495380 13.479976
|
|||
|
|
|||
|
Converged root to diff. -0.000046 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.954398941381157
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4248 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8256 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1744 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8982
|
|||
|
|
|||
|
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 | | 0.663725 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.663725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.064708 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061270 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052546 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.064708 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052546 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049696
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4800 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.0394 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.9606 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.9720
|
|||
|
|
|||
|
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 | | -0.655622 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.655622 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.065159 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.049370 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.049370 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | 0.065159 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.049370 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.049370 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9370
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193948
|
|||
|
|
|||
|
Printed all double excitations greater than 0.048829
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.493353
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.493353 13.424830
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.956425501479259
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.4248 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.8256 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.1744 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.8982
|
|||
|
|
|||
|
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 | | 0.663725 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.663725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | 73848 | -0.064708 |
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.061270 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.052546 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | 87970 | -0.064708 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.052546 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.061270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9500
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193727
|
|||
|
|
|||
|
Printed all double excitations greater than 0.049696
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.524418
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4808059272 13.0833948163
|
|||
|
2 0.4966374107 13.5141913955
|
|||
|
3 0.5075413279 13.8109020771
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.968973028568769
|
|||
|
@@ 4 2 -459.953141545103733
|
|||
|
@@ 4 3 -459.942237627856173
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0834 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3503 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3369 % / 1.3128 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7213
|
|||
|
|
|||
|
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 | | 0.664978 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.206034 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.664978 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.206035 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033592 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198343
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025688
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5142 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4693 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3508 % / 2.1799 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.2061
|
|||
|
|
|||
|
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 | | 0.674672 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.674672 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.072254 |
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.033172 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033172 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9580
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197453
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031816
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8109 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 18.3406 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3542 % / 81.3052 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4739
|
|||
|
|
|||
|
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 | | 0.184281 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.236142 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.184281 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.236142 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.815015 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9185
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.085652
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.180731
|
|||
|
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= 0.507541
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.480816 13.083677
|
|||
|
2 0.496676 13.515231
|
|||
|
3 0.508444 13.835470
|
|||
|
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= 0.508444
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.480818 13.083718
|
|||
|
2 0.496676 13.515245
|
|||
|
3 0.508400 13.834256
|
|||
|
|
|||
|
Converged root to diff. 0.000045 for root 3 in 3 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.941379391621012
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0837 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3532 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3361 % / 1.3107 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7282
|
|||
|
|
|||
|
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 | | 0.664986 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.206051 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.664986 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.206051 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033551 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033551 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198346
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025665
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5152 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5672 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3505 % / 2.0822 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3329
|
|||
|
|
|||
|
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 | | 0.674801 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.674801 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.066647 |
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.033192 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033192 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197552
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031195
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8343 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 17.4664 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3529 % / 82.1806 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.4600
|
|||
|
|
|||
|
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 | | 0.169463 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.237895 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.169463 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.237895 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | -0.819102 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9174
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.083586
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.181696
|
|||
|
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= 0.496676
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.480829 13.084011
|
|||
|
2 0.496704 13.516004
|
|||
|
|
|||
|
Converged root to diff. -0.000028 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.953074938821430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0840 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3559 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3354 % / 1.3087 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7346
|
|||
|
|
|||
|
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 | | 0.664995 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.206053 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.664995 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.206053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033502 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198349
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025644
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5160 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.5740 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3495 % / 2.0765 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.3420
|
|||
|
|
|||
|
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 | | 0.674822 |
|
|||
|
| 3 2 | 1 2 | 79 | | -0.674822 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 3 2 | 22 23 1 2 | 159 181 | (-) 40299 | 0.066478 |
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | -0.033117 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033117 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9578
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197559
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.031151
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.480829
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.480840 13.084309
|
|||
|
|
|||
|
Converged root to diff. -0.000011 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.968939426144857
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.0843 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.3589 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3346 % / 1.3065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.7417
|
|||
|
|
|||
|
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 | | 0.665004 |
|
|||
|
| 2 3 | 2 2 | 126 | | -0.206061 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.665004 |
|
|||
|
| 3 2 | 2 2 | 80 | | -0.206061 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 11 36 1 4 | 11 165 | (-) 73848 | 0.033450 |
|
|||
|
| 4 2 1 2 | 10 23 2 2 | 21 261 | (-) 87970 | 0.033450 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198352
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.025621
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0609508516
|
|||
|
Total MP2 energy: -460.4202340761
|
|||
|
Total CC2 energy: -460.4219625528
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3598337 | 9.79157 | 78974.379 | 96.87 |
|
|||
|
| ^1A1 | 2 | 0.4984400 | 13.56324 | 109394.933 | 96.84 |
|
|||
|
| ^1A1 | 3 | 0.5277710 | 14.36138 | 115832.335 | 96.31 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2104478 | 5.72658 | 46187.955 | 99.48 |
|
|||
|
| ^3A1 | 2 | 0.4653873 | 12.66383 | 102140.714 | 99.10 |
|
|||
|
| ^3A1 | 3 | 0.4847303 | 13.19018 | 106386.001 | 98.94 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1914671 | 5.21008 | 42022.164 | 95.34 |
|
|||
|
| ^1B1 | 2 | 0.4248549 | 11.56089 | 93244.878 | 95.56 |
|
|||
|
| ^1B1 | 3 | 0.4648808 | 12.65005 | 102029.545 | 95.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1724513 | 4.69264 | 37848.681 | 98.84 |
|
|||
|
| ^3B1 | 2 | 0.4090470 | 11.13073 | 89775.430 | 98.73 |
|
|||
|
| ^3B1 | 3 | 0.4561916 | 12.41360 | 100122.482 | 98.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1914671 | 5.21008 | 42022.164 | 95.34 |
|
|||
|
| ^1B2 | 2 | 0.4248549 | 11.56089 | 93244.878 | 95.56 |
|
|||
|
| ^1B2 | 3 | 0.4648808 | 12.65005 | 102029.545 | 95.96 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1724513 | 4.69264 | 37848.681 | 98.84 |
|
|||
|
| ^3B2 | 2 | 0.4090470 | 11.13073 | 89775.430 | 98.73 |
|
|||
|
| ^3B2 | 3 | 0.4561916 | 12.41360 | 100122.482 | 98.61 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4984399 | 13.56324 | 109394.911 | 96.35 |
|
|||
|
| ^1A2 | 2 | 0.5006834 | 13.62429 | 109887.301 | 96.48 |
|
|||
|
| ^1A2 | 3 | 0.5488012 | 14.93364 | 120447.949 | 96.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4847294 | 13.19016 | 106385.802 | 98.94 |
|
|||
|
| ^3A2 | 2 | 0.5021629 | 13.66455 | 110212.013 | 98.80 |
|
|||
|
| ^3A2 | 3 | 0.5277154 | 14.35987 | 115820.147 | 99.08 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0621288038
|
|||
|
2 ^1A1 -459.9235225600
|
|||
|
3 ^1A1 -459.8941915970
|
|||
|
1 ^3A1 -460.2115147450
|
|||
|
2 ^3A1 -459.9565752138
|
|||
|
3 ^3A1 -459.9372322609
|
|||
|
1 ^1B1 -460.2304954845
|
|||
|
2 ^1B1 -459.9971076225
|
|||
|
3 ^1B1 -459.9570817370
|
|||
|
1 ^3B1 -460.2495112702
|
|||
|
2 ^3B1 -460.0129155947
|
|||
|
3 ^3B1 -459.9657709530
|
|||
|
1 ^1B2 -460.2304954845
|
|||
|
2 ^1B2 -459.9971076225
|
|||
|
3 ^1B2 -459.9570817370
|
|||
|
1 ^3B2 -460.2495112702
|
|||
|
2 ^3B2 -460.0129155947
|
|||
|
3 ^3B2 -459.9657709530
|
|||
|
1 ^1A2 -459.9235226605
|
|||
|
2 ^1A2 -459.9212791666
|
|||
|
3 ^1A2 -459.8731613132
|
|||
|
1 ^3A2 -459.9372331663
|
|||
|
2 ^3A2 -459.9197996672
|
|||
|
3 ^3A2 -459.8942471283
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0609508516
|
|||
|
Total RSTAR energy: -460.4219625528
|
|||
|
Total CCSD energy: -460.4369301181
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3577904 | 9.73597 | 78525.923 | 94.81 |
|
|||
|
| ^1A1 | 2 | 0.4958125 | 13.49174 | 108818.264 | 95.80 |
|
|||
|
| ^1A1 | 3 | 0.5256498 | 14.30366 | 115366.800 | 94.39 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2094153 | 5.69848 | 45961.341 | 99.31 |
|
|||
|
| ^3A1 | 2 | 0.4635390 | 12.61354 | 101735.055 | 98.92 |
|
|||
|
| ^3A1 | 3 | 0.4826269 | 13.13295 | 105924.352 | 98.75 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1850914 | 5.03659 | 40622.862 | 91.65 |
|
|||
|
| ^1B1 | 2 | 0.4242397 | 11.54415 | 93109.853 | 94.45 |
|
|||
|
| ^1B1 | 3 | 0.4655312 | 12.66775 | 102172.286 | 95.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1686006 | 4.58786 | 37003.564 | 98.11 |
|
|||
|
| ^3B1 | 2 | 0.4079548 | 11.10101 | 89535.724 | 98.51 |
|
|||
|
| ^3B1 | 3 | 0.4573558 | 12.44528 | 100377.994 | 98.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1850914 | 5.03659 | 40622.862 | 91.65 |
|
|||
|
| ^1B2 | 2 | 0.4242397 | 11.54415 | 93109.853 | 94.45 |
|
|||
|
| ^1B2 | 3 | 0.4655312 | 12.66775 | 102172.286 | 95.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1686006 | 4.58786 | 37003.564 | 98.11 |
|
|||
|
| ^3B2 | 2 | 0.4079548 | 11.10101 | 89535.724 | 98.51 |
|
|||
|
| ^3B2 | 3 | 0.4573558 | 12.44528 | 100377.994 | 98.55 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4958123 | 13.49174 | 108818.217 | 95.25 |
|
|||
|
| ^1A2 | 2 | 0.4978185 | 13.54633 | 109258.521 | 95.40 |
|
|||
|
| ^1A2 | 3 | 0.5444546 | 14.81536 | 119493.974 | 95.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4826278 | 13.13297 | 105924.566 | 98.75 |
|
|||
|
| ^3A2 | 2 | 0.4990585 | 13.58007 | 109530.681 | 98.57 |
|
|||
|
| ^3A2 | 3 | 0.5244179 | 14.27014 | 115096.414 | 98.83 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0791396833
|
|||
|
2 ^1A1 -459.9411176227
|
|||
|
3 ^1A1 -459.9112802970
|
|||
|
1 ^3A1 -460.2275148398
|
|||
|
2 ^3A1 -459.9733910968
|
|||
|
3 ^3A1 -459.9543032538
|
|||
|
1 ^1B1 -460.2518387385
|
|||
|
2 ^1B1 -460.0126904095
|
|||
|
3 ^1B1 -459.9713989250
|
|||
|
1 ^3B1 -460.2683294748
|
|||
|
2 ^3B1 -460.0289753400
|
|||
|
3 ^3B1 -459.9795743218
|
|||
|
1 ^1B2 -460.2518387385
|
|||
|
2 ^1B2 -460.0126904095
|
|||
|
3 ^1B2 -459.9713989250
|
|||
|
1 ^3B2 -460.2683294748
|
|||
|
2 ^3B2 -460.0289753400
|
|||
|
3 ^3B2 -459.9795743218
|
|||
|
1 ^1A2 -459.9411178351
|
|||
|
2 ^1A2 -459.9391116619
|
|||
|
3 ^1A2 -459.8924755090
|
|||
|
1 ^3A2 -459.9543022794
|
|||
|
2 ^3A2 -459.9378716122
|
|||
|
3 ^3A2 -459.9125122659
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -460.0609508516
|
|||
|
Total RSTAR energy: -460.4369301181
|
|||
|
Total CC3 energy: -460.4497789558
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.3536057 | 9.62210 | 77607.469 | 93.63 |
|
|||
|
| ^1A1 | 2 | 0.4933557 | 13.42489 | 108279.070 | 94.55 |
|
|||
|
| ^1A1 | 3 | 0.5218143 | 14.19929 | 114524.996 | 91.27 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.2109847 | 5.74119 | 46305.789 | 99.20 |
|
|||
|
| ^3A1 | 2 | 0.4623869 | 12.58219 | 101482.190 | 98.59 |
|
|||
|
| ^3A1 | 3 | 0.4808340 | 13.08416 | 105530.858 | 98.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1788379 | 4.86643 | 39250.382 | 89.23 |
|
|||
|
| ^1B1 | 2 | 0.4205508 | 11.44377 | 92300.225 | 92.59 |
|
|||
|
| ^1B1 | 3 | 0.4622616 | 12.57878 | 101454.695 | 93.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1644053 | 4.47370 | 36082.802 | 97.56 |
|
|||
|
| ^3B1 | 2 | 0.4052898 | 11.02850 | 88950.827 | 97.91 |
|
|||
|
| ^3B1 | 3 | 0.4543945 | 12.36470 | 99728.061 | 97.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1788379 | 4.86643 | 39250.382 | 89.23 |
|
|||
|
| ^1B2 | 2 | 0.4205508 | 11.44377 | 92300.225 | 92.59 |
|
|||
|
| ^1B2 | 3 | 0.4622616 | 12.57878 | 101454.695 | 93.72 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1644053 | 4.47370 | 36082.802 | 97.56 |
|
|||
|
| ^3B2 | 2 | 0.4052898 | 11.02850 | 88950.827 | 97.91 |
|
|||
|
| ^3B2 | 3 | 0.4543945 | 12.36470 | 99728.061 | 97.92 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4933535 | 13.42483 | 108278.567 | 93.83 |
|
|||
|
| ^1A2 | 2 | 0.4953800 | 13.47998 | 108723.345 | 94.04 |
|
|||
|
| ^1A2 | 3 | 0.5424432 | 14.76063 | 119052.513 | 94.23 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4808395 | 13.08431 | 105532.078 | 98.36 |
|
|||
|
| ^3A2 | 2 | 0.4967040 | 13.51600 | 109013.930 | 97.57 |
|
|||
|
| ^3A2 | 3 | 0.5083996 | 13.83426 | 111580.806 | 17.47 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -460.0961733048
|
|||
|
2 ^1A1 -459.9564232074
|
|||
|
3 ^1A1 -459.9279646726
|
|||
|
1 ^3A1 -460.2387942542
|
|||
|
2 ^3A1 -459.9873920737
|
|||
|
3 ^3A1 -459.9689449847
|
|||
|
1 ^1B1 -460.2709410567
|
|||
|
2 ^1B1 -460.0292281841
|
|||
|
3 ^1B1 -459.9875173462
|
|||
|
1 ^3B1 -460.2853736106
|
|||
|
2 ^3B1 -460.0444891632
|
|||
|
3 ^3B1 -459.9953844721
|
|||
|
1 ^1B2 -460.2709410567
|
|||
|
2 ^1B2 -460.0292281841
|
|||
|
3 ^1B2 -459.9875173462
|
|||
|
1 ^3B2 -460.2853736106
|
|||
|
2 ^3B2 -460.0444891632
|
|||
|
3 ^3B2 -459.9953844721
|
|||
|
1 ^1A2 -459.9564255015
|
|||
|
2 ^1A2 -459.9543989414
|
|||
|
3 ^1A2 -459.9073357909
|
|||
|
1 ^3A2 -459.9689394261
|
|||
|
2 ^3A2 -459.9530749388
|
|||
|
3 ^3A2 -459.9413793916
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 60927.399 26762.869
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 02:50:25 2020
|
|||
|
Host name : nazare086.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 16 hours 55 minutes 31 seconds
|
|||
|
Total wall time used in DALTON: 7 hours 26 minutes 4 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Thu Jan 23 02:50:25 2020
|
|||
|
Host name : nazare086.cluster
|