9573 lines
441 KiB
Plaintext
9573 lines
441 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 19:05:34 2020
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Host name : nazare074.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
|
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
|
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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|
| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
|
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
|||
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
|
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Static linking | ON
|
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
|
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=1.0 Atoms=1
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H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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Cl 0.00000000 0.0000000000 1.500
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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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|
----------------------------
|
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|
17 : 0.00000000 0.00000000 0.04201993 Isotope 1
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1 : 0.00000000 0.00000000 -1.45798007 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
|
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|
Reflection in the xz-plane
|
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|
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|
* Group multiplication table
|
|||
|
|
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|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
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E | E C2z Oxz Oyz
|
|||
|
C2z | C2z E Oyz Oxz
|
|||
|
Oxz | Oxz Oyz E C2z
|
|||
|
Oyz | Oyz Oxz C2z E
|
|||
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|
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|
* Character table
|
|||
|
|
|||
|
| E C2z Oxz Oyz
|
|||
|
-----+--------------------
|
|||
|
A1 | 1 1 1 1
|
|||
|
B1 | 1 -1 1 -1
|
|||
|
B2 | 1 -1 -1 1
|
|||
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A2 | 1 1 -1 -1
|
|||
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|
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|
* Direct product table
|
|||
|
|
|||
|
| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
|||
|
A1 | A1 B1 B2 A2
|
|||
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B1 | B1 A1 A2 B2
|
|||
|
B2 | B2 A2 A1 B1
|
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A2 | A2 B2 B1 A1
|
|||
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
|||
|
|
|||
|
H 1.007825
|
|||
|
Cl 34.968853
|
|||
|
|
|||
|
Total mass: 35.976678 amu
|
|||
|
Natural abundance: 75.759 %
|
|||
|
|
|||
|
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
|||
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|
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|
Atoms and basis sets
|
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|
--------------------
|
|||
|
|
|||
|
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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|
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|
label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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|
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
|||
|
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
|||
|
----------------------------------------------------------------------
|
|||
|
total: 2 18.0000 139 109
|
|||
|
----------------------------------------------------------------------
|
|||
|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
|||
|
|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
|||
|
|
|||
|
|
|||
|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4579800698
|
|||
|
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0420199302
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H z 3
|
|||
|
2 Cl z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 H x 1
|
|||
|
4 Cl x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 H y 2
|
|||
|
6 Cl y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
H Cl
|
|||
|
------ ------
|
|||
|
H : 0.000000
|
|||
|
Cl : 0.793766 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
|||
|
between atoms 2 and 1, "Cl " and "H ".
|
|||
|
|
|||
|
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: Cl H 0.793766
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 0.617206 0.000000 1.000000 0.000000
|
|||
|
IC 0.617206 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 818817.20 MHz ( 27.312802 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 11.333333333333 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 48 25 25 11
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 H s 1
|
|||
|
2 H s 2
|
|||
|
3 H s 3
|
|||
|
4 H s 4
|
|||
|
5 H pz 7
|
|||
|
6 H pz 10
|
|||
|
7 H pz 13
|
|||
|
8 H dxx 14
|
|||
|
9 H dyy 17
|
|||
|
10 H dzz 19
|
|||
|
11 H dxx 20
|
|||
|
12 H dyy 23
|
|||
|
13 H dzz 25
|
|||
|
14 H fxxz 28
|
|||
|
15 H fyyz 33
|
|||
|
16 H fzzz 35
|
|||
|
17 Cl s 36
|
|||
|
18 Cl s 37
|
|||
|
19 Cl s 38
|
|||
|
20 Cl s 39
|
|||
|
21 Cl s 40
|
|||
|
22 Cl s 41
|
|||
|
23 Cl pz 44
|
|||
|
24 Cl pz 47
|
|||
|
25 Cl pz 50
|
|||
|
26 Cl pz 53
|
|||
|
27 Cl pz 56
|
|||
|
28 Cl dxx 57
|
|||
|
29 Cl dyy 60
|
|||
|
30 Cl dzz 62
|
|||
|
31 Cl dxx 63
|
|||
|
32 Cl dyy 66
|
|||
|
33 Cl dzz 68
|
|||
|
34 Cl dxx 69
|
|||
|
35 Cl dyy 72
|
|||
|
36 Cl dzz 74
|
|||
|
37 Cl fxxz 77
|
|||
|
38 Cl fyyz 82
|
|||
|
39 Cl fzzz 84
|
|||
|
40 Cl fxxz 87
|
|||
|
41 Cl fyyz 92
|
|||
|
42 Cl fzzz 94
|
|||
|
43 Cl g500 95
|
|||
|
44 Cl g500 98
|
|||
|
45 Cl g500 100
|
|||
|
46 Cl g500 105
|
|||
|
47 Cl g500 107
|
|||
|
48 Cl g500 109
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
49 H px 5
|
|||
|
50 H px 8
|
|||
|
51 H px 11
|
|||
|
52 H dxz 16
|
|||
|
53 H dxz 22
|
|||
|
54 H fxxx 26
|
|||
|
55 H fxyy 29
|
|||
|
56 H fxzz 31
|
|||
|
57 Cl px 42
|
|||
|
58 Cl px 45
|
|||
|
59 Cl px 48
|
|||
|
60 Cl px 51
|
|||
|
61 Cl px 54
|
|||
|
62 Cl dxz 59
|
|||
|
63 Cl dxz 65
|
|||
|
64 Cl dxz 71
|
|||
|
65 Cl fxxx 75
|
|||
|
66 Cl fxyy 78
|
|||
|
67 Cl fxzz 80
|
|||
|
68 Cl fxxx 85
|
|||
|
69 Cl fxyy 88
|
|||
|
70 Cl fxzz 90
|
|||
|
71 Cl g500 97
|
|||
|
72 Cl g500 102
|
|||
|
73 Cl g500 104
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
74 H py 6
|
|||
|
75 H py 9
|
|||
|
76 H py 12
|
|||
|
77 H dyz 18
|
|||
|
78 H dyz 24
|
|||
|
79 H fxxy 27
|
|||
|
80 H fyyy 32
|
|||
|
81 H fyzz 34
|
|||
|
82 Cl py 43
|
|||
|
83 Cl py 46
|
|||
|
84 Cl py 49
|
|||
|
85 Cl py 52
|
|||
|
86 Cl py 55
|
|||
|
87 Cl dyz 61
|
|||
|
88 Cl dyz 67
|
|||
|
89 Cl dyz 73
|
|||
|
90 Cl fxxy 76
|
|||
|
91 Cl fyyy 81
|
|||
|
92 Cl fyzz 83
|
|||
|
93 Cl fxxy 86
|
|||
|
94 Cl fyyy 91
|
|||
|
95 Cl fyzz 93
|
|||
|
96 Cl g500 99
|
|||
|
97 Cl g500 106
|
|||
|
98 Cl g500 108
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
99 H dxy 15
|
|||
|
100 H dxy 21
|
|||
|
101 H fxyz 30
|
|||
|
102 Cl dxy 58
|
|||
|
103 Cl dxy 64
|
|||
|
104 Cl dxy 70
|
|||
|
105 Cl fxyz 79
|
|||
|
106 Cl fxyz 89
|
|||
|
107 Cl g500 96
|
|||
|
108 Cl g500 101
|
|||
|
109 Cl g500 103
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z -0.74364126 -1.89014742 -6.30485312
|
|||
|
|
|||
|
|
|||
|
Time used in DERHAM is 0.12 seconds
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
|||
|
HERMIT - Megabytes written: 47.178
|
|||
|
|
|||
|
Time used in TWOINT is 1.88 seconds
|
|||
|
Total CPU time used in HERMIT: 2.20 seconds
|
|||
|
Total wall time used in HERMIT: 0.56 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 9 3 3 1
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-104.884945 -10.710979 -8.075972 -2.624037 -0.657279
|
|||
|
-0.249995 -0.222224 -0.038557 -0.012161
|
|||
|
|
|||
|
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 19:05:35 2020
|
|||
|
Host name : nazare074.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 18
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 109 | 48 25 25 11
|
|||
|
@ Number of basis functions 109 | 48 25 25 11
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 9 | 5 2 2 0
|
|||
|
|
|||
|
Maximum number of Fock iterations 0
|
|||
|
Maximum number of DIIS iterations 60
|
|||
|
Maximum number of QC-SCF iterations 60
|
|||
|
Threshold for SCF convergence 1.00D-06
|
|||
|
|
|||
|
|
|||
|
Changes of defaults for CC:
|
|||
|
---------------------------
|
|||
|
|
|||
|
|
|||
|
-Iterative triple excitations included
|
|||
|
-Excitation energies calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***********************************************
|
|||
|
***** DIIS acceleration of SCF iterations *****
|
|||
|
***********************************************
|
|||
|
|
|||
|
C1-DIIS algorithm; max error vectors = 8
|
|||
|
|
|||
|
Automatic occupation of symmetries with 18 electrons.
|
|||
|
|
|||
|
Iter Total energy Error norm Delta(E) SCF occupation
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
|
|||
|
Calculating AOSUPINT
|
|||
|
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
|||
|
Threshold for discarding integrals : 1.00D-12 )
|
|||
|
CPU time used in FORMSUP is 0.80 seconds
|
|||
|
WALL time used in FORMSUP is 0.22 seconds
|
|||
|
@ 1 -459.429213849 2.54D+00 -4.59D+02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 2.000354
|
|||
|
@ MULPOP H 0.28; Cl -0.28;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -459.700537387 5.96D-01 -2.71D-01 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.993844
|
|||
|
@ MULPOP H 0.16; Cl -0.16;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -459.716094632 1.35D-01 -1.56D-02 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.995714
|
|||
|
@ MULPOP H 0.20; Cl -0.20;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -459.717670353 3.13D-02 -1.58D-03 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.995374
|
|||
|
@ MULPOP H 0.22; Cl -0.22;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -459.717784918 4.44D-03 -1.15D-04 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.995395
|
|||
|
@ MULPOP H 0.22; Cl -0.22;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -459.717787855 9.49D-04 -2.94D-06 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.995395
|
|||
|
@ MULPOP H 0.22; Cl -0.22;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -459.717788001 2.01D-04 -1.46D-07 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.995395
|
|||
|
@ MULPOP H 0.22; Cl -0.22;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -459.717788007 2.66D-05 -6.85D-09 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.995395
|
|||
|
@ MULPOP H 0.22; Cl -0.22;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -459.717788008 4.08D-06 -9.88D-11 5 2 2 0
|
|||
|
Virial theorem: -V/T = 1.995395
|
|||
|
@ MULPOP H 0.22; Cl -0.22;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 10 -459.717788008 6.63D-07 -1.25D-12 5 2 2 0
|
|||
|
|
|||
|
@ *** DIIS converged in 10 iterations !
|
|||
|
@ Converged SCF energy, gradient: -459.717788007519 6.63D-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 -104.80599116 -10.56538097 -8.04051448 -1.26735501 -0.70892635
|
|||
|
0.12194189 0.23400867 0.30410499 0.50892497 0.50930107
|
|||
|
0.74023482 0.93001907 0.98361533 1.22668747 1.46170029
|
|||
|
1.52268241 1.71077836 1.74440761 2.13244248 2.31614642
|
|||
|
2.52749272 2.62602366 3.13505795 3.46885650 3.92793635
|
|||
|
|
|||
|
2 B1 -8.02384941 -0.49094280 0.29163970 0.46270824 0.88653948
|
|||
|
1.10866996 1.35385754 1.54736737 1.80920294 2.28997540
|
|||
|
2.37753983 3.56084415 3.81945932 3.90515228 4.28035498
|
|||
|
4.44678323 5.16795523 5.49011037 6.61848612 7.04793834
|
|||
|
8.12600134 9.03276547
|
|||
|
|
|||
|
3 B2 -8.02384941 -0.49094280 0.29163970 0.46270824 0.88653948
|
|||
|
1.10866996 1.35385754 1.54736737 1.80920294 2.28997540
|
|||
|
2.37753983 3.56084415 3.81945932 3.90515228 4.28035498
|
|||
|
4.44678323 5.16795523 5.49011037 6.61848612 7.04793834
|
|||
|
8.12600134 9.03276547
|
|||
|
|
|||
|
4 A2 0.50892497 1.46170029 1.52268241 2.62602366 3.92793635
|
|||
|
3.99921657 4.22446413 4.54611389 7.86949753 8.61923053
|
|||
|
8.87179539
|
|||
|
|
|||
|
E(LUMO) : 0.12194189 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.49094280 au (symmetry 2)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.61288469 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 1.357 0.362
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -459.717788007519
|
|||
|
@ Nuclear repulsion: 11.333333333333
|
|||
|
@ Electronic energy: -471.051121340853
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000663006
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:05:35 2020
|
|||
|
Host name : nazare074.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 22Jan20 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :s -0.0001 0.0197 0.0417 -1.0222 -0.8396 -0.0190 -0.1784
|
|||
|
2 H :s -0.0007 -0.0041 -0.0032 0.0901 0.0898 0.0566 -0.4909
|
|||
|
3 H :s 0.0000 -0.0159 -0.0287 0.4660 0.4420 0.9674 -8.9029
|
|||
|
4 H :s 0.0000 -0.0065 -0.0115 0.2989 0.2491 4.4404 -0.8132
|
|||
|
5 H :pz 0.0002 0.0019 0.0011 -0.0163 -0.0079 0.0725 -0.0851
|
|||
|
6 H :pz -0.0010 -0.0007 0.0108 -0.0215 -0.0119 -0.3224 0.0790
|
|||
|
7 H :pz 0.0000 -0.0015 -0.0005 0.0011 0.0569 0.6932 -2.0492
|
|||
|
11 H :dxx -0.0001 -0.0002 0.0002 0.0013 0.0062 0.0579 0.0433
|
|||
|
12 H :dyy -0.0001 -0.0002 0.0002 0.0013 0.0062 0.0579 0.0433
|
|||
|
13 H :dzz -0.0001 -0.0001 0.0022 -0.0043 0.0062 0.1043 0.0057
|
|||
|
14 H :fxxz 0.0001 0.0001 -0.0008 -0.0005 0.0007 0.0284 -0.0207
|
|||
|
15 H :fyyz 0.0001 0.0001 -0.0008 -0.0005 0.0007 0.0284 -0.0207
|
|||
|
16 H :fzzz 0.0001 0.0002 -0.0003 -0.0007 0.0011 0.0365 -0.0204
|
|||
|
17 Cl :s -1.0001 0.0003 0.0000 0.0002 0.0002 -0.0020 -0.0023
|
|||
|
18 Cl :s -0.0015 1.0084 -0.0065 0.0139 0.0068 -0.0421 -0.0352
|
|||
|
19 Cl :s -0.0037 0.0289 0.0090 -0.8632 0.4199 -0.3390 0.0501
|
|||
|
20 Cl :s -0.0006 -0.0101 -0.0063 -0.0010 0.0169 1.2609 -0.3839
|
|||
|
21 Cl :s 0.0027 0.0206 0.0026 0.0529 -0.1534 -0.2977 6.7613
|
|||
|
22 Cl :s 0.0009 -0.0030 -0.0057 0.1103 0.1960 -8.6326 -0.2114
|
|||
|
23 Cl :pz 0.0027 0.0007 -0.9833 -0.0200 -0.0159 -0.1235 0.1968
|
|||
|
24 Cl :pz 0.0090 0.0253 0.0494 0.3302 0.8563 -0.3388 0.9076
|
|||
|
25 Cl :pz -0.0057 -0.0151 -0.0215 -0.0135 0.0144 0.8810 -1.7278
|
|||
|
26 Cl :pz -0.0049 -0.0211 -0.0451 -0.1033 -0.0344 -1.2424 0.4772
|
|||
|
27 Cl :pz -0.0020 -0.0061 -0.0102 -0.0690 -0.1000 1.7091 -2.8599
|
|||
|
28 Cl :dxx 0.0004 -0.0045 -0.0016 0.0169 0.0244 0.0280 0.0468
|
|||
|
29 Cl :dyy 0.0004 -0.0045 -0.0016 0.0169 0.0244 0.0280 0.0468
|
|||
|
30 Cl :dzz 0.0004 -0.0010 0.0022 -0.0408 -0.0525 -0.0027 -0.0461
|
|||
|
31 Cl :dxx -0.0002 0.0011 0.0023 -0.0258 -0.0244 0.1789 -0.1300
|
|||
|
32 Cl :dyy -0.0002 0.0011 0.0023 -0.0258 -0.0244 0.1789 -0.1300
|
|||
|
33 Cl :dzz 0.0000 -0.0098 -0.0121 0.0663 0.0785 0.2827 0.2135
|
|||
|
34 Cl :dxx 0.0000 -0.0018 0.0005 -0.0038 -0.0012 0.8499 0.5376
|
|||
|
35 Cl :dyy 0.0000 -0.0018 0.0005 -0.0038 -0.0012 0.8499 0.5376
|
|||
|
36 Cl :dzz 0.0000 -0.0007 0.0020 -0.0198 -0.0550 0.6118 1.4795
|
|||
|
37 Cl :fxxz 0.0002 0.0009 0.0019 -0.0034 -0.0044 0.0068 -0.0187
|
|||
|
38 Cl :fyyz 0.0002 0.0009 0.0019 -0.0034 -0.0044 0.0068 -0.0187
|
|||
|
39 Cl :fzzz 0.0002 0.0010 0.0018 0.0015 0.0015 -0.0075 -0.0347
|
|||
|
40 Cl :fxxz 0.0001 0.0007 0.0023 0.0018 -0.0004 0.2264 -0.4434
|
|||
|
41 Cl :fyyz 0.0001 0.0007 0.0023 0.0018 -0.0004 0.2264 -0.4434
|
|||
|
42 Cl :fzzz 0.0000 0.0006 0.0022 0.0060 0.0083 0.2311 -0.5564
|
|||
|
43 Cl :g500 0.0000 -0.0007 -0.0003 0.0031 0.0044 0.0081 0.0106
|
|||
|
44 Cl :g500 0.0001 -0.0014 -0.0006 0.0062 0.0089 0.0161 0.0212
|
|||
|
45 Cl :g500 0.0001 -0.0003 0.0007 -0.0048 -0.0053 0.0067 -0.0126
|
|||
|
46 Cl :g500 0.0000 -0.0007 -0.0003 0.0031 0.0044 0.0081 0.0106
|
|||
|
47 Cl :g500 0.0001 -0.0003 0.0007 -0.0048 -0.0053 0.0067 -0.0126
|
|||
|
48 Cl :g500 0.0000 0.0004 0.0010 -0.0090 -0.0110 0.0040 -0.0102
|
|||
|
|
|||
|
Orbital 8 9 10 11 12 13 14
|
|||
|
1 H :s -0.1736 0.0000 -0.0985 -0.8948 0.8562 -1.4565 0.8424
|
|||
|
2 H :s 2.0406 0.0000 0.7025 3.5670 8.7574 -5.7017 6.5902
|
|||
|
3 H :s 6.2535 0.0000 9.2960 25.6975 37.3393 -3.8489 43.3044
|
|||
|
4 H :s -3.8346 0.0000 5.8876 0.3631 -2.2004 0.9648 4.5209
|
|||
|
5 H :pz -0.0984 -0.0000 0.1842 -0.5003 -0.5431 0.7779 -0.2232
|
|||
|
6 H :pz 1.1796 0.0000 -0.6181 2.6196 5.0930 -4.0386 2.6120
|
|||
|
7 H :pz 2.1676 0.0000 3.2933 3.3031 10.2235 1.1246 13.8287
|
|||
|
8 H :dxx 0.0033 -0.0031 0.0003 -0.0120 0.0036 -0.0160 0.0022
|
|||
|
9 H :dyy 0.0033 0.0031 0.0003 -0.0120 0.0036 -0.0160 0.0022
|
|||
|
10 H :dzz 0.0305 -0.0000 0.0145 -0.0045 0.0842 -0.0323 0.0492
|
|||
|
11 H :dxx 0.1429 0.0134 0.1456 0.1212 0.6189 -0.7434 0.6400
|
|||
|
12 H :dyy 0.1429 -0.0134 0.1456 0.1212 0.6189 -0.7434 0.6400
|
|||
|
13 H :dzz 0.3928 0.0000 0.2157 -0.0983 1.3824 -0.6326 1.2717
|
|||
|
14 H :fxxz -0.0369 0.0002 0.0591 -0.1886 -0.2032 0.2576 -0.0854
|
|||
|
15 H :fyyz -0.0369 -0.0002 0.0591 -0.1886 -0.2032 0.2576 -0.0854
|
|||
|
16 H :fzzz -0.0258 -0.0000 0.0752 -0.2246 -0.1909 0.2861 -0.0614
|
|||
|
17 Cl :s 0.0120 -0.0000 -0.0085 -0.0062 0.0199 0.0021 -0.0255
|
|||
|
18 Cl :s 0.2136 -0.0000 -0.1417 -0.1176 0.3872 0.0436 -0.5043
|
|||
|
19 Cl :s 0.4178 -0.0000 -0.0635 -0.4111 1.4900 0.2169 -1.8758
|
|||
|
20 Cl :s -4.6152 0.0000 6.0708 5.3743 -6.9052 -0.2982 16.8002
|
|||
|
21 Cl :s -7.2754 -0.0000 -8.7523 -22.0273 -30.0344 6.7987 -54.9379
|
|||
|
22 Cl :s 19.8237 -0.0000 -21.6024 -5.6816 19.6565 -0.7642 -24.9155
|
|||
|
23 Cl :pz 0.0550 0.0000 -0.2963 0.2321 0.2858 -0.6960 0.0317
|
|||
|
24 Cl :pz -0.0295 0.0000 -1.3429 1.0767 1.3795 -2.0999 0.4058
|
|||
|
25 Cl :pz 0.4884 -0.0000 2.2466 -1.4992 1.1376 6.3491 2.4371
|
|||
|
26 Cl :pz 4.6608 0.0000 -0.4814 16.0546 25.1836 -25.2778 21.1960
|
|||
|
27 Cl :pz -1.5525 0.0000 4.0027 1.9294 -0.0550 1.8055 3.6625
|
|||
|
28 Cl :dxx -0.0766 -0.0701 0.1525 0.1303 -0.2228 -0.0093 0.2227
|
|||
|
29 Cl :dyy -0.0766 0.0701 0.1525 0.1303 -0.2228 -0.0093 0.2227
|
|||
|
30 Cl :dzz -0.2172 0.0000 -0.0359 -0.0440 -0.1312 -0.0169 0.3454
|
|||
|
31 Cl :dxx -0.5345 -0.0483 0.8218 0.7287 -0.4448 -0.1301 2.7085
|
|||
|
32 Cl :dyy -0.5345 0.0483 0.8218 0.7287 -0.4448 -0.1301 2.7085
|
|||
|
33 Cl :dzz -1.0281 -0.0000 1.0640 0.0898 -3.0446 0.7471 1.2004
|
|||
|
34 Cl :dxx -2.8641 -0.4887 2.6223 0.5185 -4.8267 -0.3641 3.2880
|
|||
|
35 Cl :dyy -2.8641 0.4887 2.6223 0.5185 -4.8267 -0.3641 3.2880
|
|||
|
36 Cl :dzz -3.8241 -0.0000 0.8597 -3.5816 -9.9308 2.4685 -2.4584
|
|||
|
37 Cl :fxxz -0.0229 0.0003 0.0182 -0.0204 -0.0562 0.0702 -0.0065
|
|||
|
38 Cl :fyyz -0.0229 -0.0003 0.0182 -0.0204 -0.0562 0.0702 -0.0065
|
|||
|
39 Cl :fzzz 0.0357 0.0000 -0.0007 0.0846 0.1506 0.0128 0.0777
|
|||
|
40 Cl :fxxz -0.1891 0.0159 0.5519 -0.7956 -0.9067 2.6114 -0.0687
|
|||
|
41 Cl :fyyz -0.1891 -0.0159 0.5519 -0.7956 -0.9067 2.6114 -0.0687
|
|||
|
42 Cl :fzzz -0.0449 -0.0000 0.6911 -0.1562 -0.1181 2.0099 0.5407
|
|||
|
43 Cl :g500 -0.0250 0.0076 0.0403 0.0355 -0.0557 -0.0104 0.0778
|
|||
|
44 Cl :g500 -0.0500 -0.0000 0.0805 0.0710 -0.1114 -0.0208 0.1555
|
|||
|
45 Cl :g500 -0.0544 0.0037 0.0453 0.0698 -0.0239 -0.0161 0.1963
|
|||
|
46 Cl :g500 -0.0250 -0.0076 0.0403 0.0355 -0.0557 -0.0104 0.0778
|
|||
|
47 Cl :g500 -0.0544 -0.0037 0.0453 0.0698 -0.0239 -0.0161 0.1963
|
|||
|
48 Cl :g500 -0.0433 0.0000 0.0025 -0.0412 -0.0371 0.0377 0.0867
|
|||
|
|
|||
|
Orbital 15
|
|||
|
11 H :dxx 0.0669
|
|||
|
12 H :dyy -0.0669
|
|||
|
28 Cl :dxx 0.4536
|
|||
|
29 Cl :dyy -0.4536
|
|||
|
31 Cl :dxx -0.7971
|
|||
|
32 Cl :dyy 0.7971
|
|||
|
34 Cl :dxx -0.5239
|
|||
|
35 Cl :dyy 0.5239
|
|||
|
40 Cl :fxxz 0.0236
|
|||
|
41 Cl :fyyz -0.0236
|
|||
|
43 Cl :g500 0.1475
|
|||
|
45 Cl :g500 0.1383
|
|||
|
46 Cl :g500 -0.1475
|
|||
|
47 Cl :g500 -0.1383
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :px -0.0005 -0.0142 0.1769 -0.3311 -0.2671 0.5214 -0.8021
|
|||
|
2 H :px 0.0005 0.0066 -0.7755 1.0027 0.1675 -2.6600 2.7872
|
|||
|
3 H :px 0.0002 -0.0258 -0.0169 -0.9240 -5.3204 -1.6631 -0.5639
|
|||
|
4 H :dxz -0.0004 -0.0029 0.0034 -0.0099 -0.0351 -0.0081 -0.0063
|
|||
|
5 H :dxz 0.0001 -0.0023 -0.1403 -0.1446 -0.9577 -0.7393 -0.2655
|
|||
|
6 H :fxxx 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158
|
|||
|
7 H :fxyy 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158
|
|||
|
8 H :fxzz -0.0002 -0.0029 0.0622 -0.1337 -0.1845 0.1634 -0.3346
|
|||
|
9 Cl :px -0.9877 0.0067 1.0330 0.2034 0.0505 2.7234 0.2892
|
|||
|
10 Cl :px 0.0410 -0.9598 4.0293 0.7788 0.3312 8.6448 0.9039
|
|||
|
11 Cl :px -0.0240 -0.0155 -4.8155 -0.8357 0.3032 -14.1029 -1.6734
|
|||
|
12 Cl :px -0.0254 0.0293 8.7219 1.8509 3.5507 27.7914 3.6635
|
|||
|
13 Cl :px -0.0088 -0.0166 -3.1397 -0.2447 0.5209 -4.2901 -0.3916
|
|||
|
14 Cl :dxz 0.0042 0.0176 -0.0437 0.1755 -0.0444 -0.0264 -0.7541
|
|||
|
15 Cl :dxz -0.0117 -0.0236 -0.0233 -0.2114 -1.1729 -0.5871 0.9469
|
|||
|
16 Cl :dxz 0.0003 0.0094 -0.0574 0.5397 -2.8504 -1.0164 0.9827
|
|||
|
17 Cl :fxxx 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265
|
|||
|
18 Cl :fxyy 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265
|
|||
|
19 Cl :fxzz 0.0010 -0.0017 0.0012 0.0242 0.1305 0.0187 0.0623
|
|||
|
20 Cl :fxxx 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926
|
|||
|
21 Cl :fxyy 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926
|
|||
|
22 Cl :fxzz 0.0007 -0.0068 -1.0519 -0.1598 0.4419 -3.1394 -0.4356
|
|||
|
23 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160
|
|||
|
24 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160
|
|||
|
25 Cl :g500 0.0012 0.0036 -0.0298 0.0030 -0.0221 -0.0722 -0.2434
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :px 0.0000 -0.7906 0.6006 -1.8700 -1.3170
|
|||
|
2 H :px -0.0000 4.5873 -2.0098 6.4740 8.9527
|
|||
|
3 H :px 0.0000 4.9719 0.5836 -2.5346 4.1091
|
|||
|
4 H :dxz 0.0000 0.0563 0.0373 -0.0367 0.0968
|
|||
|
5 H :dxz 0.0000 1.5861 0.5345 -1.4700 3.7508
|
|||
|
6 H :fxxx -0.0021 -0.2675 0.2126 -0.6771 -0.4384
|
|||
|
7 H :fxyy 0.0064 -0.2675 0.2126 -0.6771 -0.4384
|
|||
|
8 H :fxzz 0.0000 -0.1818 0.3003 -0.8351 -0.2173
|
|||
|
9 Cl :px 0.0000 0.6107 0.8488 0.6379 1.5018
|
|||
|
10 Cl :px 0.0000 2.1319 4.0660 2.5577 4.8195
|
|||
|
11 Cl :px -0.0000 -1.9814 -10.5957 -5.0629 -7.7601
|
|||
|
12 Cl :px -0.0000 -5.3642 28.0277 15.3497 0.6857
|
|||
|
13 Cl :px -0.0000 -0.8261 -2.5226 -1.1141 -1.6164
|
|||
|
14 Cl :dxz -0.0000 -0.0951 -0.1859 0.5897 0.2544
|
|||
|
15 Cl :dxz 0.0000 1.7625 0.9777 -2.4909 3.2429
|
|||
|
16 Cl :dxz 0.0000 2.9734 0.0066 -0.5481 1.7950
|
|||
|
17 Cl :fxxx -0.0213 0.0321 -0.1502 -0.1253 -0.0294
|
|||
|
18 Cl :fxyy 0.0640 0.0321 -0.1502 -0.1253 -0.0294
|
|||
|
19 Cl :fxzz 0.0000 -0.1808 -0.2850 0.2156 -0.2625
|
|||
|
20 Cl :fxxx 0.2170 0.4047 -3.8655 -1.9045 -0.5357
|
|||
|
21 Cl :fxyy -0.6510 0.4047 -3.8655 -1.9045 -0.5357
|
|||
|
22 Cl :fxzz 0.0000 -1.6498 -3.6561 -2.3056 -2.3545
|
|||
|
23 Cl :g500 -0.0022 -0.0790 -0.0978 0.2718 0.0617
|
|||
|
24 Cl :g500 0.0065 -0.0790 -0.0978 0.2718 0.0617
|
|||
|
25 Cl :g500 -0.0000 0.1024 -0.0726 0.1958 0.2923
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :py -0.0005 -0.0142 0.1769 -0.3311 -0.2671 0.5214 -0.8021
|
|||
|
2 H :py 0.0005 0.0066 -0.7755 1.0027 0.1675 -2.6600 2.7872
|
|||
|
3 H :py 0.0002 -0.0258 -0.0169 -0.9240 -5.3204 -1.6631 -0.5639
|
|||
|
4 H :dyz -0.0004 -0.0029 0.0034 -0.0099 -0.0351 -0.0081 -0.0063
|
|||
|
5 H :dyz 0.0001 -0.0023 -0.1403 -0.1446 -0.9577 -0.7393 -0.2655
|
|||
|
6 H :fxxy 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158
|
|||
|
7 H :fyyy 0.0000 -0.0022 0.0621 -0.1224 -0.0994 0.1887 -0.3158
|
|||
|
8 H :fyzz -0.0002 -0.0029 0.0622 -0.1337 -0.1845 0.1634 -0.3346
|
|||
|
9 Cl :py -0.9877 0.0067 1.0330 0.2034 0.0505 2.7234 0.2892
|
|||
|
10 Cl :py 0.0410 -0.9598 4.0293 0.7788 0.3312 8.6448 0.9039
|
|||
|
11 Cl :py -0.0240 -0.0155 -4.8155 -0.8357 0.3032 -14.1029 -1.6734
|
|||
|
12 Cl :py -0.0254 0.0293 8.7219 1.8509 3.5507 27.7914 3.6635
|
|||
|
13 Cl :py -0.0088 -0.0166 -3.1397 -0.2447 0.5209 -4.2901 -0.3916
|
|||
|
14 Cl :dyz 0.0042 0.0176 -0.0437 0.1755 -0.0444 -0.0264 -0.7541
|
|||
|
15 Cl :dyz -0.0117 -0.0236 -0.0233 -0.2114 -1.1729 -0.5871 0.9469
|
|||
|
16 Cl :dyz 0.0003 0.0094 -0.0574 0.5397 -2.8504 -1.0164 0.9827
|
|||
|
17 Cl :fxxy 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265
|
|||
|
18 Cl :fyyy 0.0013 0.0004 -0.0248 -0.0056 -0.0120 -0.0899 -0.0265
|
|||
|
19 Cl :fyzz 0.0010 -0.0017 0.0012 0.0242 0.1305 0.0187 0.0623
|
|||
|
20 Cl :fxxy 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926
|
|||
|
21 Cl :fyyy 0.0008 -0.0025 -1.1307 -0.2036 -0.1369 -3.5794 -0.4926
|
|||
|
22 Cl :fyzz 0.0007 -0.0068 -1.0519 -0.1598 0.4419 -3.1394 -0.4356
|
|||
|
23 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160
|
|||
|
24 Cl :g500 0.0012 0.0035 -0.0143 0.0158 0.0677 0.0025 -0.2160
|
|||
|
25 Cl :g500 0.0012 0.0036 -0.0298 0.0030 -0.0221 -0.0722 -0.2434
|
|||
|
|
|||
|
Orbital 8 9 10 11 12
|
|||
|
1 H :py 0.0000 -0.7906 0.6006 -1.8700 -1.3170
|
|||
|
2 H :py -0.0000 4.5873 -2.0098 6.4740 8.9527
|
|||
|
3 H :py 0.0000 4.9719 0.5836 -2.5346 4.1091
|
|||
|
4 H :dyz 0.0000 0.0563 0.0373 -0.0367 0.0968
|
|||
|
5 H :dyz -0.0000 1.5861 0.5345 -1.4700 3.7508
|
|||
|
6 H :fxxy 0.0064 -0.2675 0.2126 -0.6771 -0.4384
|
|||
|
7 H :fyyy -0.0021 -0.2675 0.2126 -0.6771 -0.4384
|
|||
|
8 H :fyzz 0.0000 -0.1818 0.3003 -0.8351 -0.2173
|
|||
|
9 Cl :py 0.0000 0.6107 0.8488 0.6379 1.5018
|
|||
|
10 Cl :py 0.0000 2.1319 4.0660 2.5577 4.8195
|
|||
|
11 Cl :py -0.0000 -1.9814 -10.5957 -5.0629 -7.7601
|
|||
|
12 Cl :py -0.0000 -5.3642 28.0277 15.3497 0.6857
|
|||
|
13 Cl :py -0.0000 -0.8261 -2.5226 -1.1141 -1.6164
|
|||
|
14 Cl :dyz -0.0000 -0.0951 -0.1859 0.5897 0.2544
|
|||
|
15 Cl :dyz 0.0000 1.7625 0.9777 -2.4909 3.2429
|
|||
|
16 Cl :dyz 0.0000 2.9734 0.0066 -0.5481 1.7950
|
|||
|
17 Cl :fxxy 0.0640 0.0321 -0.1502 -0.1253 -0.0294
|
|||
|
18 Cl :fyyy -0.0213 0.0321 -0.1502 -0.1253 -0.0294
|
|||
|
19 Cl :fyzz 0.0000 -0.1808 -0.2850 0.2156 -0.2625
|
|||
|
20 Cl :fxxy -0.6510 0.4047 -3.8655 -1.9045 -0.5357
|
|||
|
21 Cl :fyyy 0.2170 0.4047 -3.8655 -1.9045 -0.5357
|
|||
|
22 Cl :fyzz 0.0000 -1.6498 -3.6561 -2.3056 -2.3545
|
|||
|
23 Cl :g500 0.0065 -0.0790 -0.0978 0.2718 0.0617
|
|||
|
24 Cl :g500 -0.0022 -0.0790 -0.0978 0.2718 0.0617
|
|||
|
25 Cl :g500 -0.0000 0.1024 -0.0726 0.1958 0.2923
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 H :dxy 0.0061 0.0117 -0.0005 -0.1359 0.0000 -0.0092 -0.0741
|
|||
|
2 H :dxy -0.0269 -0.1338 0.1348 2.0650 0.0000 0.0376 -0.4143
|
|||
|
3 H :fxyz -0.0003 -0.0099 0.0219 0.1515 0.0000 -0.0013 -0.1189
|
|||
|
4 Cl :dxy 0.1403 -0.9071 0.0229 -0.2311 0.0000 -0.3702 -0.0054
|
|||
|
5 Cl :dxy 0.0966 1.5941 -0.0591 0.0159 -0.0000 -2.4546 0.0967
|
|||
|
6 Cl :dxy 0.9775 1.0477 -0.0318 -0.3418 0.0000 -0.6109 0.0266
|
|||
|
7 Cl :fxyz -0.0006 -0.0019 -0.0852 0.0885 0.0000 0.0429 1.0583
|
|||
|
8 Cl :fxyz -0.0319 -0.0471 1.1315 1.1387 -0.0000 -0.0030 -0.8522
|
|||
|
9 Cl :g500 -0.0153 -0.2951 0.0089 -0.0614 -0.2887 0.4435 -0.0395
|
|||
|
10 Cl :g500 -0.0153 -0.2951 0.0089 -0.0614 0.2887 0.4435 -0.0395
|
|||
|
11 Cl :g500 -0.0073 -0.2767 -0.0314 -0.2253 0.0000 0.2972 0.3721
|
|||
|
|
|||
|
Orbital 8 9 10
|
|||
|
1 H :dxy -0.0228 -0.5882 0.7346
|
|||
|
2 H :dxy -1.6379 1.9010 0.3593
|
|||
|
3 H :fxyz -0.2611 1.4842 0.6357
|
|||
|
4 Cl :dxy -0.0536 0.1909 -5.7266
|
|||
|
5 Cl :dxy 0.0403 -2.2726 19.2502
|
|||
|
6 Cl :dxy 0.1386 -0.1430 -0.2219
|
|||
|
7 Cl :fxyz -0.7150 0.8321 0.6427
|
|||
|
8 Cl :fxyz -0.5973 0.6408 0.0880
|
|||
|
9 Cl :g500 -0.0517 0.1957 -1.9574
|
|||
|
10 Cl :g500 -0.0517 0.1957 -1.9574
|
|||
|
11 Cl :g500 1.0351 -0.2989 -2.3352
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 1.42 seconds
|
|||
|
Total wall time used in SIRIUS : 0.38 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 19:05:35 2020
|
|||
|
Host name : nazare074.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 : -460.0784451367446763
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -460.0784147904356587
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -460.0795468680013869
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -460.0796198308164549
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -460.0795734370946661
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -460.0795756616347489
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -460.0795767710458222
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -460.0795766454384079
|
|||
|
Iter. 8: Coupled cluster CC2 energy : -460.0795766067943759
|
|||
|
Iter. 9: Coupled cluster CC2 energy : -460.0795766112281626
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -460.079576611228
|
|||
|
Final 2-norm of the CC vector function: 1.92311334D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.7177880075
|
|||
|
|
|||
|
Total MP2 energy: -460.0784451367
|
|||
|
|
|||
|
Total CC2 energy: -460.0795766112
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! Calculating singlet intermediates for CCLR !
|
|||
|
+--------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
E-intermediates calculated
|
|||
|
Fock-intermediate calculated
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
|||
|
* *
|
|||
|
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------+
|
|||
|
! CC2 Excitation Energies !
|
|||
|
+--------------------------+
|
|||
|
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 108415
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5243009836 14.2669555071
|
|||
|
2 0.5656872931 15.3931342763
|
|||
|
3 0.5711472578 15.5417074738
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.555275627600849
|
|||
|
@@ 1 2 -459.513889318088218
|
|||
|
@@ 1 3 -459.508429353379029
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2670 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6623 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3377 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4636
|
|||
|
|
|||
|
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 | | -0.694413 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.694413 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.047700 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.047700 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197649
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030579
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3931 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6964 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3036 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.4102
|
|||
|
|
|||
|
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 | | 0.726847 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.442907 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.442907 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.038128 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.047548 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.047548 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.050208 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9639
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196669
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036352
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5417 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.0514 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.9486 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.9321
|
|||
|
|
|||
|
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 | | 0.647267 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.223044 |
|
|||
|
| 2 2 | 1 2 | 239 | | -0.484012 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.484012 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.040007 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.040007 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.055164 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9713
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196012
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039742
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 216523
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.239
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.285
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.173
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4912668958 13.3680522507
|
|||
|
2 0.5123715499 13.9423391016
|
|||
|
3 0.5186049366 14.1119581841
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.588309715448645
|
|||
|
@@ 1 2 -459.567205061362699
|
|||
|
@@ 1 3 -459.560971674586824
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3681 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4210 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2344 % / 0.3446 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.1040
|
|||
|
|
|||
|
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 | | 0.669293 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.669293 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028764 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9470
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199420
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015218
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2420 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1874 % / 0.5705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4427
|
|||
|
|
|||
|
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 | | 0.695053 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.695053 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.036144 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199241
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1120 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4684 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1612 % / 0.3703 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.6793
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | 0.667151 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.667151 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.003081 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004442 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.003670 |
|
|||
|
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003112 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004778 |
|
|||
|
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.006603 |
|
|||
|
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.003540 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003074 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.005319 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | 0.003165 |
|
|||
|
| 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | -0.003131 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.004808 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004158 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004377 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003457 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004354 |
|
|||
|
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | 0.003120 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003540 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004767 |
|
|||
|
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.003689 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.003307 |
|
|||
|
| 2 1 2 1 | 2 7 2 5 | 240 179 | (+) 28859 | 0.003232 |
|
|||
|
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003371 |
|
|||
|
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | 0.003073 |
|
|||
|
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003229 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.003081 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004442 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.003670 |
|
|||
|
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003112 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004778 |
|
|||
|
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.006603 |
|
|||
|
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.003540 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003074 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.005319 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | 0.003165 |
|
|||
|
| 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | -0.003131 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.004808 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004158 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004377 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003457 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004354 |
|
|||
|
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.003120 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003540 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004767 |
|
|||
|
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.003689 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.003307 |
|
|||
|
| 3 1 3 1 | 2 7 2 5 | 286 179 | (+) 40934 | 0.003232 |
|
|||
|
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003371 |
|
|||
|
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | -0.003073 |
|
|||
|
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003229 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009966 |
|
|||
|
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | 0.002930 |
|
|||
|
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | 0.003306 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005014 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.007218 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004826 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007249 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004704 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | 0.002998 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004826 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007249 |
|
|||
|
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007124 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003241 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004027 |
|
|||
|
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.004675 |
|
|||
|
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007124 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003241 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004027 |
|
|||
|
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003588 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004704 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | -0.002998 |
|
|||
|
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003588 |
|
|||
|
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.004675 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009966 |
|
|||
|
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | 0.002930 |
|
|||
|
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | 0.003306 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005014 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003771 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004345 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.004358 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.003419 |
|
|||
|
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.004606 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.011010 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.003104 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005287 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.007393 |
|
|||
|
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003245 |
|
|||
|
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.003930 |
|
|||
|
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.007030 |
|
|||
|
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003447 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004778 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.011010 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005287 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (+) 69950 | 0.003120 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.007393 |
|
|||
|
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.003930 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | -0.003073 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.007030 |
|
|||
|
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003732 |
|
|||
|
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010320 |
|
|||
|
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003414 |
|
|||
|
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.010320 |
|
|||
|
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003414 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003732 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003771 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004345 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.004358 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004778 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.011010 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005287 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (+) 80349 | 0.003120 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.007393 |
|
|||
|
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.003930 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | -0.003073 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.007030 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.003419 |
|
|||
|
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.004606 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.011010 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.003104 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005287 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.007393 |
|
|||
|
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003245 |
|
|||
|
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.003930 |
|
|||
|
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.007030 |
|
|||
|
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003447 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003732 |
|
|||
|
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003732 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9452
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199468
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002916
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3785459825 10.3007601700
|
|||
|
2 0.4522910512 12.3074655683
|
|||
|
3 0.5037858748 13.7087109994
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.701030628761771
|
|||
|
@@ 2 2 -459.627285560050780
|
|||
|
@@ 2 3 -459.575790736401984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3008 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9403 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6287
|
|||
|
|
|||
|
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 | | 0.966725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.076824 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.058194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196917
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4131 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1365
|
|||
|
|
|||
|
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 | | 0.803033 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.496447 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.216620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.038207 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.040000 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.048559 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197396
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0992 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7856
|
|||
|
|
|||
|
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 | | -0.545498 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.785480 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.037853 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.052512 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | -0.035071 |
|
|||
|
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.034575 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.045502 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9608
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034064
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3691036479 10.0438211767
|
|||
|
2 0.4167751445 11.3410285875
|
|||
|
3 0.4916468504 13.3783913408
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.710472963314146
|
|||
|
@@ 2 2 -459.662801466680150
|
|||
|
@@ 2 3 -459.587929760865279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0891 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2509 % / 0.6600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4298
|
|||
|
|
|||
|
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 | | 0.963471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.030690 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.022123 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028504 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3813 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1506 % / 0.4680 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6742
|
|||
|
|
|||
|
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 | | 0.668387 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.633277 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.307750 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.017604 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1295 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2288 % / 0.6417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6713
|
|||
|
|
|||
|
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 | | 0.708022 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.659122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.019875 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.022463 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.025962 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199128
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018660
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3785459825 10.3007601700
|
|||
|
2 0.4522910512 12.3074655683
|
|||
|
3 0.5037858748 13.7087109994
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.701030628761771
|
|||
|
@@ 3 2 -459.627285560050780
|
|||
|
@@ 3 3 -459.575790736401871
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.3008 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.9403 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.0597 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.6287
|
|||
|
|
|||
|
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 | | 0.966725 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.076824 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.058194 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9715
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196917
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034984
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.3075 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.4131 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.5869 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.1365
|
|||
|
|
|||
|
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 | | 0.803033 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.496447 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.216620 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.038207 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.048559 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.040000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9714
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197396
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032168
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.7087 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.0992 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.9008 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.7856
|
|||
|
|
|||
|
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 | | -0.545498 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.785480 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.037853 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.045502 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | -0.035071 |
|
|||
|
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.034575 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.052512 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9608
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197078
|
|||
|
|
|||
|
Printed all double excitations greater than 0.034064
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3691036479 10.0438211767
|
|||
|
2 0.4167751445 11.3410285875
|
|||
|
3 0.4916468504 13.3783913408
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.710472963314146
|
|||
|
@@ 3 2 -459.662801466680150
|
|||
|
@@ 3 3 -459.587929760865165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0438 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0891 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2509 % / 0.6600 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.4298
|
|||
|
|
|||
|
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 | | 0.963471 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.030690 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028504 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.022123 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9646
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199087
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019088
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.3410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3813 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1506 % / 0.4680 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.6742
|
|||
|
|
|||
|
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 | | 0.668387 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.633277 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.307750 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.017604 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9710
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199380
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015731
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3784 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1295 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2288 % / 0.6417 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6713
|
|||
|
|
|||
|
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 | | 0.708022 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.659122 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.022463 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.025962 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.019875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9681
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199128
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018660
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 80
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5243010273 14.2669566959
|
|||
|
2 0.5279430320 14.3660606852
|
|||
|
3 0.5783955751 15.7389442195
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.555275583913499
|
|||
|
@@ 4 2 -459.551633579210375
|
|||
|
@@ 4 3 -459.501181036122773
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2670 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.1603 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.8397 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.8494
|
|||
|
|
|||
|
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 | | 0.692626 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.692625 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050351 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044800 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044800 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050351 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197140
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033703
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.3025 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.6975 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.0060
|
|||
|
|
|||
|
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 | | -0.691871 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.691874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.042121 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.042121 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.042121 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.042121 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197284
|
|||
|
|
|||
|
Printed all double excitations greater than 0.032848
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.7389 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6616 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.3384 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4626
|
|||
|
|
|||
|
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 | | -0.692302 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.692298 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | 0.007261 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | -0.007261 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009556 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008961 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009556 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008961 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.006208 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008605 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.023984 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.012002 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.011459 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.023984 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.011459 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.008584 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.010553 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.017885 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.006960 |
|
|||
|
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.007949 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.014845 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.017886 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.007949 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.014845 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.023985 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.017885 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.011459 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.007949 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.014845 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.006208 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.008584 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008605 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.010553 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.023985 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.017885 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.012003 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.006960 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.011459 |
|
|||
|
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.007949 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.014845 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008227 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012632 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.007709 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007839 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007839 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008226 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008225 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008226 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.012632 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007839 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.007709 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.012632 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012632 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007839 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.007709 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.007709 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.008243 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.009530 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.010737 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.008769 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.008243 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.008970 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.010308 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016673 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011200 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008781 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.012969 |
|
|||
|
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007397 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011832 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.012441 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.007364 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.010736 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.021775 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011320 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.011096 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.012969 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007919 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008136 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008284 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.007543 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.012440 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.007364 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.010737 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.008243 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.012440 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.011766 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.007200 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.007364 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.013188 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.009256 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.012969 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011033 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009864 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007812 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.012969 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.009531 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.010737 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.008770 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.008243 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011321 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.011096 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.012969 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007919 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.008970 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.010308 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011034 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009864 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007811 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.012969 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.012969 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011831 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.013188 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008136 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008284 |
|
|||
|
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007396 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.012440 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.011766 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.007200 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.007364 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.009256 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.012969 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.021774 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016674 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011200 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008781 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.007543 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9874
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197648
|
|||
|
|
|||
|
Printed all double excitations greater than 0.006117
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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. 80
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5123715383 13.9423387862
|
|||
|
2 0.5291300629 14.3983614375
|
|||
|
3 0.5509258178 14.9914540988
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.567205072956199
|
|||
|
@@ 4 2 -459.550446548369791
|
|||
|
@@ 4 3 -459.528650793449856
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.9423 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2421 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1874 % / 0.5705 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.4427
|
|||
|
|
|||
|
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 | | 0.695053 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.695052 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019444 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019444 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9833
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199241
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3984 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1307 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1968 % / 0.6725 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6784
|
|||
|
|
|||
|
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 | | -0.699097 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.699099 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.024131 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.024130 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9893
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199129
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018648
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.9915 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4510 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1250 % / 0.4240 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.4595
|
|||
|
|
|||
|
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 | | 0.692027 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.692094 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003652 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003652 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004700 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.004381 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004699 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.004380 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003230 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004238 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006471 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003012 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004097 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004400 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.011175 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005517 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005116 |
|
|||
|
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003532 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | 0.003201 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003500 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004098 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.007640 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.003793 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006645 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004400 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.011175 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004097 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.007638 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005516 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.003792 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006646 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003230 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004238 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006471 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005115 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003012 |
|
|||
|
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003532 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004096 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | 0.003201 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003500 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | -0.003223 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005088 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003663 |
|
|||
|
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004902 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003664 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.004380 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.003295 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004485 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.004381 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.006111 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.003850 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003882 |
|
|||
|
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004901 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006323 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.006110 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | 0.003223 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004849 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.003849 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.003980 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005087 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003265 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003882 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004547 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005530 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003186 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005255 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004309 |
|
|||
|
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003383 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | -0.003094 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.004054 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003528 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004272 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (+) 74466 | -0.003223 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.004961 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006537 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005537 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004345 |
|
|||
|
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | 0.003398 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004554 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.010875 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.004054 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005142 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004382 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003359 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003912 |
|
|||
|
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | 0.003108 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003170 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004049 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003684 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005698 |
|
|||
|
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003547 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005473 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.006125 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.005751 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.003519 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003646 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.006296 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004159 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003814 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004487 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.006390 |
|
|||
|
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | 0.003287 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005056 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | 0.003941 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | -0.003141 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004545 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005527 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003185 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005254 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004308 |
|
|||
|
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003383 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | 0.003093 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.004054 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.004053 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005142 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004382 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003527 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004271 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (+) 88588 | -0.003223 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.004961 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005055 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | 0.003941 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | -0.003140 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | -0.003286 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004554 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005697 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.006294 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003359 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003912 |
|
|||
|
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | 0.003108 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003170 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004049 |
|
|||
|
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | 0.003398 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005473 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.006124 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.005751 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.003518 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003645 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004487 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.006389 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.010872 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004158 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006536 |
|
|||
|
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003814 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003546 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005536 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004344 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003683 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199450
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.002964
|
|||
|
|
|||
|
|
|||
|
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 : -460.0795766112281626
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -460.0889645572797804
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -460.0931277235010839
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -460.0930522998891092
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -460.0930267621596954
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -460.0930332421131652
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -460.0930327231823185
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -460.0930327079012159
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -460.0930327577208345
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -460.0930327502978798
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -460.093032750298
|
|||
|
Final 2-norm of the CC vector function: 4.01153262D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.7177880075
|
|||
|
|
|||
|
Total RSTAR energy: -460.0795766112
|
|||
|
|
|||
|
Total CCSD energy: -460.0930327503
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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 0.5213878037 14.1876838476
|
|||
|
2 0.5620792545 15.2949545507
|
|||
|
3 0.5681404680 15.4598885607
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.571644946645847
|
|||
|
@@ 1 2 -459.530953495795814
|
|||
|
@@ 1 3 -459.524892282270685
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1877 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.8499 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.1501 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.5449
|
|||
|
|
|||
|
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 | | -0.691281 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.691281 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.053459 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.053459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9805
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196825
|
|||
|
|
|||
|
Printed all double excitations greater than 0.035497
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.2950 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.9557 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.0443 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3387
|
|||
|
|
|||
|
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 | | 0.886667 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.246252 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.246252 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.051348 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.056609 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.048026 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.056609 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.048026 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9597
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194890
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044919
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4599 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4116 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5884 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5600
|
|||
|
|
|||
|
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 | | 0.358344 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.280990 |
|
|||
|
| 2 2 | 1 2 | 239 | | -0.601523 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.601523 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.046716 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.067471 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.046716 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9695
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195358
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042841
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.4899391488 13.3319224172
|
|||
|
2 0.5103604348 13.8876138774
|
|||
|
3 0.5153273354 14.0227701161
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.603093601507055
|
|||
|
@@ 1 2 -459.582672315478874
|
|||
|
@@ 1 3 -459.577705414946365
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3319 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2917 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2687 % / 0.4397 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8395
|
|||
|
|
|||
|
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 | | 0.665802 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.665802 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031716 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9421
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199290
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0689 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1707 % / 0.7604 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3149
|
|||
|
|
|||
|
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 | | 0.693582 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.693582 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.039827 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199067
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0228 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2889 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1725 % / 0.5386 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.8163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | 0.663837 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.663837 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004055 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.003965 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.004881 |
|
|||
|
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003937 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004439 |
|
|||
|
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.008187 |
|
|||
|
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004350 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.006348 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.004524 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.004044 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004333 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005188 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003650 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005358 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003976 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005714 |
|
|||
|
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004359 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004223 |
|
|||
|
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003579 |
|
|||
|
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003486 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004055 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.003965 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.004881 |
|
|||
|
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003937 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004439 |
|
|||
|
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.008187 |
|
|||
|
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004350 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.006348 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.004524 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.004044 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004333 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005188 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003650 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005358 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003976 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005714 |
|
|||
|
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004359 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004223 |
|
|||
|
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003579 |
|
|||
|
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003486 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012810 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005898 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.008335 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005932 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008150 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004559 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005932 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008150 |
|
|||
|
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.007549 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004177 |
|
|||
|
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005004 |
|
|||
|
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.007549 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004177 |
|
|||
|
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003695 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004559 |
|
|||
|
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003695 |
|
|||
|
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005004 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012810 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005898 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003863 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004200 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005050 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004361 |
|
|||
|
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005380 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.013313 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.004028 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006848 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.009931 |
|
|||
|
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.003763 |
|
|||
|
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005210 |
|
|||
|
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.008635 |
|
|||
|
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004343 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004439 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013313 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006848 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.009931 |
|
|||
|
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005210 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008635 |
|
|||
|
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003851 |
|
|||
|
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010774 |
|
|||
|
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003648 |
|
|||
|
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.010774 |
|
|||
|
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003648 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003851 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003863 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004200 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005050 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004439 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013313 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006848 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.009931 |
|
|||
|
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005210 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008635 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004361 |
|
|||
|
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005380 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.013313 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.004028 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006848 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.009931 |
|
|||
|
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.003763 |
|
|||
|
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005210 |
|
|||
|
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.008635 |
|
|||
|
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004343 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003851 |
|
|||
|
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003851 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9410
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199288
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003373
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3779061604 10.2833497256
|
|||
|
2 0.4489047829 12.2153205207
|
|||
|
3 0.5009316049 13.6310423645
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.715126589909232
|
|||
|
@@ 2 2 -459.644127967414761
|
|||
|
@@ 2 3 -459.592101145373022
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3425 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1323
|
|||
|
|
|||
|
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 | | 0.962160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.080568 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.057341 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196308
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038249
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4734 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2303
|
|||
|
|
|||
|
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 | | 0.787175 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.506923 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.223500 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.037798 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.042658 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.052533 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196442
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0229
|
|||
|
|
|||
|
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 | | -0.558155 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.769318 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.039275 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058969 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.049422 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196150
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039051
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3682184747 10.0197343887
|
|||
|
2 0.4138769998 11.2621660584
|
|||
|
3 0.4895237187 13.3206179894
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.724814275582332
|
|||
|
@@ 2 2 -459.679155750453333
|
|||
|
@@ 2 3 -459.603509031597412
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9617 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2290 % / 0.8093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7627
|
|||
|
|
|||
|
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 | | 0.960644 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.202588 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.032625 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.020985 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.029050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1936 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1486 % / 0.6578 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0912
|
|||
|
|
|||
|
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 | | 0.662317 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.634638 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.312789 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.019695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2140 % / 0.8362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7067
|
|||
|
|
|||
|
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 | | 0.711227 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.652769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.023560 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.028087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198947
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020496
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3779061604 10.2833497257
|
|||
|
2 0.4489047829 12.2153205207
|
|||
|
3 0.5009316049 13.6310423645
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.715126589908721
|
|||
|
@@ 3 2 -459.644127967414363
|
|||
|
@@ 3 3 -459.592101145372681
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2833 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.3425 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.6575 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1323
|
|||
|
|
|||
|
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 | | 0.962160 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.080568 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.057341 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9672
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196308
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038249
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.2153 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4734 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5266 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2303
|
|||
|
|
|||
|
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 | | 0.787175 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.506923 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.223500 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.037798 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.052533 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.042658 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9657
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196442
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.6310 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.1875 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.8125 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0229
|
|||
|
|
|||
|
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 | | -0.558155 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.769318 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.039275 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.049422 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058969 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9544
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196150
|
|||
|
|
|||
|
Printed all double excitations greater than 0.039051
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.3682184747 10.0197343887
|
|||
|
2 0.4138769998 11.2621660585
|
|||
|
3 0.4895237187 13.3206179895
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.724814275581878
|
|||
|
@@ 3 2 -459.679155750452708
|
|||
|
@@ 3 3 -459.603509031597014
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.0197 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9617 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2290 % / 0.8093 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7627
|
|||
|
|
|||
|
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 | | 0.960644 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.202588 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.032625 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.029050 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.020985 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9830
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198959
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020379
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2622 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1936 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1486 % / 0.6578 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0912
|
|||
|
|
|||
|
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 | | 0.662317 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.634638 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.312789 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.019695 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9694
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199192
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.017959
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3206 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9498 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2140 % / 0.8362 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.7067
|
|||
|
|
|||
|
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 | | 0.711227 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.652769 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.023560 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.028087 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9661
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198947
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020496
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5213879240 14.1876871230
|
|||
|
2 0.5250557293 14.2874931807
|
|||
|
3 0.5723262282 15.5737888877
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.571644826276952
|
|||
|
@@ 4 2 -459.567977021032732
|
|||
|
@@ 4 3 -459.520706522145360
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1877 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2207 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7793 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0458
|
|||
|
|
|||
|
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 | | 0.689031 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.689031 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.057795 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048775 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048775 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.057795 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196184
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2875 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4181 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5819 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.1883
|
|||
|
|
|||
|
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 | | -0.688079 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.688079 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.045875 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.045875 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.045875 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.045875 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9774
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196385
|
|||
|
|
|||
|
Printed all double excitations greater than 0.037852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5738 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.4589 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.5411 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.2192
|
|||
|
|
|||
|
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 | | -0.687435 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.687431 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.008686 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010173 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.008686 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010173 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010276 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.028508 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015643 |
|
|||
|
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008013 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.014791 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.028509 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.014791 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.011381 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.013417 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.023613 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.010358 |
|
|||
|
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.007960 |
|
|||
|
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.010687 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017833 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.023613 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.010687 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.017833 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.028509 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.023613 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.014791 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.010687 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.017833 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.011381 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010276 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.013417 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.028509 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.023613 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015643 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.010358 |
|
|||
|
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.007960 |
|
|||
|
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008013 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.014791 |
|
|||
|
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.010687 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017833 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012004 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.014479 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009074 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.007807 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.007807 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012004 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012004 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012004 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.014479 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007807 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009074 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.014479 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.014479 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007807 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009074 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009074 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.010690 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.012304 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.017673 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.011288 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.008045 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.010690 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.009310 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.011558 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018624 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011360 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009132 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018209 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013311 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.018008 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011040 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.017673 |
|
|||
|
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | 0.008045 |
|
|||
|
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009769 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.029434 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015525 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.013415 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018209 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011742 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.007646 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.008862 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.008295 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.018008 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011040 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.017673 |
|
|||
|
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | -0.008045 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.010690 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.018008 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.015547 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009108 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011040 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.014002 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.009243 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018209 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010214 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008209 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007967 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018209 |
|
|||
|
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009769 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.012304 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.017673 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.011288 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.008045 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.010690 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015525 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.013415 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018209 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011742 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.009310 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.011558 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010215 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008209 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007967 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018209 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018209 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013311 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.014003 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.007646 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.008863 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.018008 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.015547 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009108 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011040 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.009243 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018209 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.029434 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018624 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011360 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009132 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.008295 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9856
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196427
|
|||
|
|
|||
|
Printed all double excitations greater than 0.007527
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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 0.5103605204 13.8876162053
|
|||
|
2 0.5256963436 14.3049251830
|
|||
|
3 0.5468269380 14.8799179050
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.582672229929642
|
|||
|
@@ 4 2 -459.567336406715356
|
|||
|
@@ 4 3 -459.546205812343430
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8876 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0689 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1707 % / 0.7604 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.3151
|
|||
|
|
|||
|
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 | | 0.693581 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.693581 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021726 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021726 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9814
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199067
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019299
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.3049 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8926 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1838 % / 0.9237 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.4499
|
|||
|
|
|||
|
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 | | -0.698046 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.698046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.027757 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.027757 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9880
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198889
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021047
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8799 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.2341 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1260 % / 0.6399 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.3828
|
|||
|
|
|||
|
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 | | 0.690743 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.690788 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003786 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003786 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004776 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005217 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004775 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005217 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004036 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.004809 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006944 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.003959 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004905 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004068 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014282 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007450 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005412 |
|
|||
|
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.003792 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004166 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004346 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011052 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005327 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008468 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004068 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014281 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004346 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011051 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007449 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005326 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008468 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004036 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.004808 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006943 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005412 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.003959 |
|
|||
|
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.003791 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004904 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004166 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005521 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003708 |
|
|||
|
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005078 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003709 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.006508 |
|
|||
|
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004085 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.004876 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.006508 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.007357 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004152 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004703 |
|
|||
|
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005077 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006147 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.007357 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005178 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004151 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004142 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005521 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004703 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.005974 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.005752 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003600 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009083 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005642 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004067 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005512 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004713 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.005869 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.006950 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.005796 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004706 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.004824 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.014642 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005325 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006334 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005908 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.003881 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003566 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.003959 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004678 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004304 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.004758 |
|
|||
|
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003587 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003619 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005508 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009289 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.007867 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004596 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005567 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007232 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004439 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003626 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004702 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009248 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005071 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003726 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.005974 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.005751 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003600 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.009082 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005641 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004066 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005512 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005325 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006333 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005908 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.003881 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004712 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.005869 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005071 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003727 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.004824 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.004757 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007231 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003566 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.003958 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004678 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003619 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005507 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009288 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.007866 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004596 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005567 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003626 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004701 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009247 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.014641 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004439 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.006949 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003587 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.005795 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004706 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004304 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9793
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199233
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003501
|
|||
|
|
|||
|
|
|||
|
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 : -460.0930327502978798
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -460.1030391902431234
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -460.1034077598908993
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -460.1035506000636701
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -460.1035522874643675
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -460.1035485271750645
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -460.1035490983836098
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -460.1035491567193958
|
|||
|
Iter. 8: Coupled cluster CC3 energy : -460.1035491537415965
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -460.103549153742
|
|||
|
Final 2-norm of the CC vector function: 6.36667961D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.7177880075
|
|||
|
|
|||
|
Total RSTAR energy: -460.0930327503
|
|||
|
|
|||
|
Total CC3 energy: -460.1035491537
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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= 0.568140
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5191080683 14.1256490923
|
|||
|
2 0.5585046389 15.1976843117
|
|||
|
3 0.5641093389 15.3501959566
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.584441085466267
|
|||
|
@@ 1 2 -459.545044514858546
|
|||
|
@@ 1 3 -459.539439814864522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1256 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2581 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0719
|
|||
|
|
|||
|
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 | | -0.689243 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.689243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060101 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038688
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1977 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4404 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5596 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7742
|
|||
|
|
|||
|
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 | | 0.892156 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.221906 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.221906 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060468 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.069632 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.057143 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.069632 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.057143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193329
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3168 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6832 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0738
|
|||
|
|
|||
|
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 | | 0.294875 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.273912 |
|
|||
|
| 2 2 | 1 2 | 239 | | -0.616419 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.616419 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.054896 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.084133 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.054896 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194234
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047679
|
|||
|
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= 0.564109
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.519110 14.125702
|
|||
|
2 0.558506 15.197719
|
|||
|
3 0.564110 15.350215
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.539439130935307
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1257 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2581 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0719
|
|||
|
|
|||
|
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 | | -0.689243 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.689243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060101 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038688
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1977 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4406 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7743
|
|||
|
|
|||
|
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 | | 0.892136 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.221947 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.221947 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060467 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.069631 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.057142 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.069631 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.057142 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193329
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051223
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.3502 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 94.3164 %
|
|||
|
|
|||
|
Double Excitation Contribution : 5.6836 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.0736
|
|||
|
|
|||
|
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 | | 0.295021 |
|
|||
|
| 1 1 | 2 5 | 174 | | -0.273904 |
|
|||
|
| 2 2 | 1 2 | 239 | | -0.616384 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.616384 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.054892 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.084128 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.054892 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9670
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194233
|
|||
|
|
|||
|
Printed all double excitations greater than 0.047681
|
|||
|
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= 0.558506
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.519113 14.125775
|
|||
|
2 0.558517 15.198033
|
|||
|
|
|||
|
Converged root to diff. -0.000012 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.545031717342795
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1258 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2581 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7419 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0719
|
|||
|
|
|||
|
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 | | -0.689243 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.689243 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.060101 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.060101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9784
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196222
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038688
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.1980 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 93.4458 %
|
|||
|
|
|||
|
Double Excitation Contribution : 6.5542 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.7759
|
|||
|
|
|||
|
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 | | 0.892168 |
|
|||
|
| 2 2 | 1 2 | 239 | | 0.221943 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.221943 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | -0.060437 |
|
|||
|
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.069579 |
|
|||
|
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.057114 |
|
|||
|
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.069579 |
|
|||
|
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.057114 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9562
|
|||
|
|
|||
|
Printed all single excitations greater than 0.193335
|
|||
|
|
|||
|
Printed all double excitations greater than 0.051202
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.519113
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.519167 14.127252
|
|||
|
|
|||
|
Converged root to diff. -0.000054 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.584382162831957
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1273 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.2688 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.7312 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.0795
|
|||
|
|
|||
|
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 | | -0.689283 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.689283 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.059963 |
|
|||
|
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.059963 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9785
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196233
|
|||
|
|
|||
|
Printed all double excitations greater than 0.038632
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.515327
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4891272685 13.3098300305
|
|||
|
2 0.5086576240 13.8412780393
|
|||
|
3 0.5150604048 14.0155065652
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -459.614421885251090
|
|||
|
@@ 1 2 -459.594891529694451
|
|||
|
@@ 1 3 -459.588488748983082
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1574 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3404 % / 0.5021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8484
|
|||
|
|
|||
|
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 | | 0.666845 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.666845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9438
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018358
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8703 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2064 % / 0.9233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3553
|
|||
|
|
|||
|
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 | | 0.693354 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.693354 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198867
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0155 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1863 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1988 % / 0.6149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0404
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | 0.664657 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.664657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004526 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004388 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005482 |
|
|||
|
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004161 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004772 |
|
|||
|
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.008920 |
|
|||
|
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004612 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003775 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.007301 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005194 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.004545 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004799 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005621 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003858 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005552 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004318 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.006168 |
|
|||
|
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004540 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004567 |
|
|||
|
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003775 |
|
|||
|
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003689 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004526 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004388 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005482 |
|
|||
|
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004161 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004772 |
|
|||
|
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.008920 |
|
|||
|
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004612 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003775 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.007301 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005194 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.004545 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004799 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005621 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003858 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005552 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004318 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.006168 |
|
|||
|
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004540 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004567 |
|
|||
|
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003775 |
|
|||
|
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003689 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014376 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006266 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.009422 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007118 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009511 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004804 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007118 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009511 |
|
|||
|
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008312 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003646 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004543 |
|
|||
|
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005261 |
|
|||
|
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008312 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003646 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004543 |
|
|||
|
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003882 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004804 |
|
|||
|
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003882 |
|
|||
|
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005261 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014376 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006266 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003938 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004428 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005206 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004686 |
|
|||
|
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005909 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.014351 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.004287 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007160 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003702 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.010944 |
|
|||
|
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004035 |
|
|||
|
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005457 |
|
|||
|
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.009000 |
|
|||
|
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004507 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004772 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014351 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007160 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.010944 |
|
|||
|
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005457 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.009000 |
|
|||
|
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003975 |
|
|||
|
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011398 |
|
|||
|
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003763 |
|
|||
|
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.011398 |
|
|||
|
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003763 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003975 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003938 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004428 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005206 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004772 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014351 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007160 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.010944 |
|
|||
|
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005457 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.009000 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004686 |
|
|||
|
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005909 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.014351 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.004287 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007160 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003702 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.010944 |
|
|||
|
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004035 |
|
|||
|
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005457 |
|
|||
|
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.009000 |
|
|||
|
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004507 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003975 |
|
|||
|
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9426
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199185
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003608
|
|||
|
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= 0.515060
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.489127 13.309829
|
|||
|
2 0.508658 13.841276
|
|||
|
3 0.515060 14.015508
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -459.588488698705930
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1574 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3404 % / 0.5021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8484
|
|||
|
|
|||
|
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 | | 0.666845 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.666845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9438
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018358
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8413 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8703 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2064 % / 0.9233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3553
|
|||
|
|
|||
|
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 | | 0.693354 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.693354 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198867
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021257
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.0155 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1863 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1988 % / 0.6149 %
|
|||
|
|
|||
|
||T1||/||T2|| : 11.0404
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 2 | 2 2 | 240 | | 0.664657 |
|
|||
|
| 3 3 | 2 2 | 286 | | 0.664657 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004526 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | 0.004388 |
|
|||
|
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | 0.005482 |
|
|||
|
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004161 |
|
|||
|
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004772 |
|
|||
|
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | 0.008920 |
|
|||
|
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | -0.004612 |
|
|||
|
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003774 |
|
|||
|
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.007301 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | -0.005194 |
|
|||
|
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | -0.004545 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004799 |
|
|||
|
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005621 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003858 |
|
|||
|
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005552 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004318 |
|
|||
|
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.006168 |
|
|||
|
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004540 |
|
|||
|
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004567 |
|
|||
|
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003775 |
|
|||
|
| 2 1 2 1 | 2 13 2 5 | 240 185 | (+) 28865 | -0.003689 |
|
|||
|
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004526 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | 0.004388 |
|
|||
|
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | 0.005482 |
|
|||
|
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004161 |
|
|||
|
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004772 |
|
|||
|
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | 0.008920 |
|
|||
|
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | -0.004612 |
|
|||
|
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003774 |
|
|||
|
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.007301 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | -0.005194 |
|
|||
|
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | -0.004545 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004799 |
|
|||
|
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005621 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003858 |
|
|||
|
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005552 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004318 |
|
|||
|
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.006168 |
|
|||
|
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004540 |
|
|||
|
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004567 |
|
|||
|
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003775 |
|
|||
|
| 3 1 3 1 | 2 13 2 5 | 286 185 | (+) 40940 | -0.003689 |
|
|||
|
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014376 |
|
|||
|
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006266 |
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.009422 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.007118 |
|
|||
|
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009511 |
|
|||
|
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | -0.004804 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.007118 |
|
|||
|
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009511 |
|
|||
|
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | -0.008312 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003646 |
|
|||
|
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004543 |
|
|||
|
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | -0.005261 |
|
|||
|
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | -0.008312 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003646 |
|
|||
|
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004543 |
|
|||
|
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | 0.003882 |
|
|||
|
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | -0.004804 |
|
|||
|
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | 0.003882 |
|
|||
|
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | -0.005261 |
|
|||
|
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014376 |
|
|||
|
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006266 |
|
|||
|
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003938 |
|
|||
|
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004428 |
|
|||
|
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | -0.005206 |
|
|||
|
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004686 |
|
|||
|
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | -0.005909 |
|
|||
|
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.014351 |
|
|||
|
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | -0.004287 |
|
|||
|
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.007160 |
|
|||
|
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003702 |
|
|||
|
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.010944 |
|
|||
|
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | -0.004035 |
|
|||
|
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005457 |
|
|||
|
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | 0.009000 |
|
|||
|
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004507 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004772 |
|
|||
|
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.014351 |
|
|||
|
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.007160 |
|
|||
|
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.010944 |
|
|||
|
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005457 |
|
|||
|
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.009000 |
|
|||
|
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | 0.003975 |
|
|||
|
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011398 |
|
|||
|
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003763 |
|
|||
|
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | 0.011398 |
|
|||
|
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | -0.003763 |
|
|||
|
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003975 |
|
|||
|
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003938 |
|
|||
|
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004428 |
|
|||
|
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | -0.005206 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004772 |
|
|||
|
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.014351 |
|
|||
|
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.007160 |
|
|||
|
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.010944 |
|
|||
|
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005457 |
|
|||
|
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.009000 |
|
|||
|
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004686 |
|
|||
|
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | -0.005909 |
|
|||
|
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.014351 |
|
|||
|
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | -0.004287 |
|
|||
|
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.007160 |
|
|||
|
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003702 |
|
|||
|
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.010944 |
|
|||
|
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | -0.004035 |
|
|||
|
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005457 |
|
|||
|
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | -0.009000 |
|
|||
|
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004507 |
|
|||
|
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003975 |
|
|||
|
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | 0.003975 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9426
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199185
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003608
|
|||
|
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= 0.508658
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.489126 13.309796
|
|||
|
2 0.508656 13.841233
|
|||
|
|
|||
|
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -459.594893181591942
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3098 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1574 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3404 % / 0.5021 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8484
|
|||
|
|
|||
|
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 | | 0.666845 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.666845 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037714 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9438
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199156
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018358
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8412 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8703 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2064 % / 0.9233 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3553
|
|||
|
|
|||
|
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 | | 0.693354 |
|
|||
|
| 3 3 | 1 2 | 285 | | -0.693354 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | -0.046833 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198867
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021257
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.489126
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.489144 13.310275
|
|||
|
|
|||
|
Converged root to diff. -0.000018 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -459.614405544691465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.3103 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1586 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.3397 % / 0.5016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.8560
|
|||
|
|
|||
|
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 | | 0.666852 |
|
|||
|
| 3 3 | 1 2 | 285 | | 0.666852 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037659 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9438
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199157
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018345
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.500932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3752782414 10.2118404127
|
|||
|
2 0.4470926538 12.1660099803
|
|||
|
3 0.4985364366 13.5658665201
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.728270912330231
|
|||
|
@@ 2 2 -459.656456499931721
|
|||
|
@@ 2 3 -459.605012717100635
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4984 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6059
|
|||
|
|
|||
|
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 | | 0.957923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092848 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195447
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8840 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8266
|
|||
|
|
|||
|
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 | | 0.790507 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.498878 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.219874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.045759 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049234 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060212 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195841
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4283 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5688
|
|||
|
|
|||
|
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 | | -0.547874 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.771364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046517 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.067045 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055379 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195375
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042763
|
|||
|
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= 0.498536
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.375279 10.211866
|
|||
|
2 0.447095 12.166063
|
|||
|
3 0.498538 13.565907
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.605011216994967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4984 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6059
|
|||
|
|
|||
|
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 | | 0.957923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092848 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195447
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8840 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8266
|
|||
|
|
|||
|
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 | | 0.790511 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.498874 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.219873 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.045759 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049234 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060213 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195841
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4283 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5688
|
|||
|
|
|||
|
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 | | -0.547866 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.771370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | 0.046517 |
|
|||
|
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.067045 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | 0.055379 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195375
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042763
|
|||
|
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= 0.447095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.375336 10.213410
|
|||
|
2 0.447156 12.167723
|
|||
|
|
|||
|
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.656393557830938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6162
|
|||
|
|
|||
|
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 | | 0.958024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092538 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069210 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195466
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8949 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1051 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8332
|
|||
|
|
|||
|
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 | | 0.790585 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.498881 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.219835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.045583 |
|
|||
|
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.049101 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.060053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040522
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.375336
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.375412 10.215472
|
|||
|
|
|||
|
Converged root to diff. -0.000076 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.728137464701092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2155 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5414 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6291
|
|||
|
|
|||
|
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 | | 0.958147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092151 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068813 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042231
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.489524
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3661906840 9.9645553953
|
|||
|
2 0.4131753589 11.2430734382
|
|||
|
3 0.4875619229 13.2672348113
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -459.737358469783430
|
|||
|
@@ 2 2 -459.690373794802099
|
|||
|
@@ 2 3 -459.615987230799306
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7065 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2962 % / 0.9973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7356
|
|||
|
|
|||
|
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 | | 0.960072 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.198791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037857 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026036 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.035160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0583 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1773 % / 0.7644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2561
|
|||
|
|
|||
|
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 | | 0.667944 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.630957 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.309437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.022771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199056
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2732 % / 1.0188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7405
|
|||
|
|
|||
|
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 | | 0.706204 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.656437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.024208 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027987 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.032270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022734
|
|||
|
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= 0.487562
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.366189 9.964513
|
|||
|
2 0.413176 11.243077
|
|||
|
3 0.487561 13.267206
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -459.615988301156165
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7065 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2962 % / 0.9973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7356
|
|||
|
|
|||
|
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 | | 0.960073 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.198787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037858 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.026036 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.035160 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0583 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1773 % / 0.7644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2561
|
|||
|
|
|||
|
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 | | 0.667947 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.630956 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.309436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.022771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199056
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2732 % / 1.0188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7405
|
|||
|
|
|||
|
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 | | 0.706199 |
|
|||
|
| 1 2 | 3 2 | 161 | | -0.656442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.024208 |
|
|||
|
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027987 |
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.032270 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022734
|
|||
|
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= 0.413176
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.366257 9.966348
|
|||
|
2 0.413243 11.244921
|
|||
|
|
|||
|
Converged root to diff. -0.000068 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -459.690305895766130
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7145 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2940 % / 0.9914 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7632
|
|||
|
|
|||
|
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 | | 0.960116 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.198781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037672 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025844 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034941 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198710
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0613 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1766 % / 0.7621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2730
|
|||
|
|
|||
|
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 | | 0.667992 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.630952 |
|
|||
|
| 1 2 | 5 2 | 163 | | 0.309406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.022696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199059
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019377
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.366257
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.366299 9.967499
|
|||
|
|
|||
|
Converged root to diff. -0.000042 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -459.737250299916980
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9675 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7190 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2928 % / 0.9882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7786
|
|||
|
|
|||
|
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 | | 0.960142 |
|
|||
|
| 1 2 | 3 2 | 161 | | 0.198771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037575 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025749 |
|
|||
|
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034830 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198715
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022636
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.500932
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3752782414 10.2118404127
|
|||
|
2 0.4470926538 12.1660099803
|
|||
|
3 0.4985364366 13.5658665201
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.728270912330572
|
|||
|
@@ 3 2 -459.656456499932176
|
|||
|
@@ 3 3 -459.605012717101772
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2118 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4984 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6059
|
|||
|
|
|||
|
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 | | 0.957923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092848 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195447
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1660 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8840 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8266
|
|||
|
|
|||
|
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 | | 0.790507 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.498878 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.219874 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.045759 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060212 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195841
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4283 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5688
|
|||
|
|
|||
|
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 | | -0.547874 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.771364 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046517 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055379 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.067045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195375
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042763
|
|||
|
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= 0.498536
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.375279 10.211866
|
|||
|
2 0.447095 12.166063
|
|||
|
3 0.498538 13.565907
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.605011216994455
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2119 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4984 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5016 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6059
|
|||
|
|
|||
|
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 | | 0.957923 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092848 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069525 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9649
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195447
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042434
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1661 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8840 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1160 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8266
|
|||
|
|
|||
|
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 | | 0.790511 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.498874 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.219873 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.045759 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060213 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049234 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195841
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.5659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4283 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5717 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5688
|
|||
|
|
|||
|
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 | | -0.547866 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.771370 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | 0.046517 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | 0.055379 |
|
|||
|
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.067045 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9513
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195375
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042763
|
|||
|
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= 0.447095
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.375336 10.213410
|
|||
|
2 0.447156 12.167723
|
|||
|
|
|||
|
Converged root to diff. -0.000061 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.656393557830881
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2134 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5175 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4825 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6162
|
|||
|
|
|||
|
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 | | 0.958024 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092538 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069210 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195466
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042344
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1677 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.8949 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.1051 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8332
|
|||
|
|
|||
|
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 | | 0.790585 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.498881 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.219835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.045583 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.060053 |
|
|||
|
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.049101 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9645
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195852
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040522
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.375336
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.375412 10.215472
|
|||
|
|
|||
|
Converged root to diff. -0.000076 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.728137464701092
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.2155 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.5414 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.4586 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6291
|
|||
|
|
|||
|
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 | | 0.958147 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092151 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068813 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9650
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195491
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042231
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.489524
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.3661906840 9.9645553953
|
|||
|
2 0.4131753589 11.2430734382
|
|||
|
3 0.4875619229 13.2672348114
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -459.737358469783715
|
|||
|
@@ 3 2 -459.690373794802440
|
|||
|
@@ 3 3 -459.615987230797941
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9646 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7065 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2962 % / 0.9973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7356
|
|||
|
|
|||
|
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 | | 0.960072 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.198791 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037857 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.035160 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0583 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1773 % / 0.7644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2561
|
|||
|
|
|||
|
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 | | 0.667944 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.630957 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.309437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.022771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199056
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2732 % / 1.0188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7405
|
|||
|
|
|||
|
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 | | 0.706204 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.656437 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027987 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.032270 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.024208 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022734
|
|||
|
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= 0.487562
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.366189 9.964513
|
|||
|
2 0.413176 11.243077
|
|||
|
3 0.487561 13.267206
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -459.615988301155767
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9645 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7065 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2962 % / 0.9973 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7356
|
|||
|
|
|||
|
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 | | 0.960073 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.198787 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037858 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.035160 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.026036 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9821
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022746
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2431 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0583 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1773 % / 0.7644 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2561
|
|||
|
|
|||
|
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 | | 0.667947 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.630956 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.309436 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.022771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199056
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019409
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.2672 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7079 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2732 % / 1.0188 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7405
|
|||
|
|
|||
|
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 | | 0.706199 |
|
|||
|
| 1 3 | 3 2 | 183 | | -0.656442 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027987 |
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.032270 |
|
|||
|
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.024208 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9654
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198704
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022734
|
|||
|
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= 0.413176
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.366257 9.966348
|
|||
|
2 0.413243 11.244921
|
|||
|
|
|||
|
Converged root to diff. -0.000068 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -459.690305895766471
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9663 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7145 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2940 % / 0.9914 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7632
|
|||
|
|
|||
|
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 | | 0.960116 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.198781 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037672 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034941 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025844 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198710
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022676
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.2449 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.0613 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1766 % / 0.7621 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.2730
|
|||
|
|
|||
|
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 | | 0.667992 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.630952 |
|
|||
|
| 1 3 | 5 2 | 185 | | 0.309406 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.022696 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9698
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199059
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.019377
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.366257
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.366299 9.967499
|
|||
|
|
|||
|
Converged root to diff. -0.000042 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -459.737250299917207
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 9.9675 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7190 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2928 % / 0.9882 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7786
|
|||
|
|
|||
|
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 | | 0.960142 |
|
|||
|
| 1 3 | 3 2 | 183 | | 0.198771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037575 |
|
|||
|
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034830 |
|
|||
|
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025749 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9822
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198715
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022636
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.572326
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5191031855 14.1255162262
|
|||
|
2 0.5228189379 14.2266269906
|
|||
|
3 0.5713544033 15.5473441891
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.584445968205728
|
|||
|
@@ 4 2 -459.580730215874212
|
|||
|
@@ 4 3 -459.532194750411122
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1255 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4705 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5910
|
|||
|
|
|||
|
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 | | 0.686418 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.686418 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063464 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056269 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056269 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042565
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6474 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3526 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6877
|
|||
|
|
|||
|
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 | | -0.685543 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.685543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053518 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053518 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053518 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195599
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041726
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5473 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9819 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8875
|
|||
|
|
|||
|
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 | | -0.686042 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.686042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009048 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010419 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009048 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010419 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.008044 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011202 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.030408 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.016567 |
|
|||
|
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008303 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015320 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.030408 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015320 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012817 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.015085 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.025776 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011114 |
|
|||
|
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008511 |
|
|||
|
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.011166 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.018586 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.025776 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.011166 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018586 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.030408 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.025776 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015320 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.011166 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018586 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.008044 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012817 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011202 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.015085 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.030408 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.025776 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.016567 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.011115 |
|
|||
|
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008511 |
|
|||
|
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008303 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015320 |
|
|||
|
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.011166 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.018586 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013465 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015555 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009392 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008355 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008355 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.013465 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013465 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.013465 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.015555 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008355 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009392 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.015555 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015555 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008355 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009392 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009392 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011093 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014055 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.019422 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012242 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.008503 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.011093 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010211 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.012519 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020356 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012009 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009551 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018842 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013972 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.019246 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011514 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.019422 |
|
|||
|
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | 0.008503 |
|
|||
|
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009868 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.033111 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016750 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014249 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018842 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012122 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008048 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009235 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.008657 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.019246 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011514 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.019422 |
|
|||
|
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | -0.008503 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011093 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.019246 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.016654 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009509 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011514 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.016764 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010113 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018842 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011150 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008511 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008229 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018842 |
|
|||
|
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009868 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014055 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.019422 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012242 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.008503 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.011093 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016750 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014249 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018842 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012122 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010211 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.012519 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011150 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008511 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008229 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018842 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018842 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013972 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.016764 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008048 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009235 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.019246 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.016654 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009509 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011514 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010113 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018842 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.033111 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020356 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012009 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009551 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.008657 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195941
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008018
|
|||
|
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= 0.571354
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.519104 14.125537
|
|||
|
2 0.522820 14.226644
|
|||
|
3 0.571355 15.547366
|
|||
|
|
|||
|
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 -459.532193945132519
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1255 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4705 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5295 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5910
|
|||
|
|
|||
|
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 | | 0.686418 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.686418 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063464 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056269 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056269 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063464 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9781
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195418
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042565
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2266 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6474 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3526 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6877
|
|||
|
|
|||
|
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 | | -0.685543 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.685543 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053518 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053518 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053518 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053518 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195599
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041726
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5474 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9819 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0181 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8875
|
|||
|
|
|||
|
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 | | -0.686042 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.686042 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | 0.009048 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010419 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | -0.009048 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010419 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | 15770 | -0.008044 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.011202 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | 0.030408 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.016567 |
|
|||
|
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008303 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | -0.015320 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | -0.030408 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | 0.015320 |
|
|||
|
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | 0.012817 |
|
|||
|
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.015085 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | -0.025776 |
|
|||
|
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011114 |
|
|||
|
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | 0.008511 |
|
|||
|
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | 0.011166 |
|
|||
|
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.018586 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | 0.025776 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | -0.011166 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | 0.018586 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | 0.030408 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | -0.025776 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | -0.015320 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | 0.011166 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | -0.018586 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | 40434 | 0.008044 |
|
|||
|
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | -0.012817 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.011202 |
|
|||
|
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.015085 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | 0.030408 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | -0.025776 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.016567 |
|
|||
|
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.011115 |
|
|||
|
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | -0.008511 |
|
|||
|
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008303 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | -0.015320 |
|
|||
|
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | 0.011166 |
|
|||
|
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.018586 |
|
|||
|
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013465 |
|
|||
|
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015555 |
|
|||
|
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | -0.009392 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | -0.008355 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | 0.008355 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.013465 |
|
|||
|
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013465 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.013465 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.015555 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008355 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | -0.009392 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.015555 |
|
|||
|
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015555 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008355 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | -0.009392 |
|
|||
|
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | 0.009392 |
|
|||
|
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | 0.011093 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | 0.014055 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | -0.019422 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | 0.012242 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | 0.008503 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.011093 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | -0.010211 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | -0.012519 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020356 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012009 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009551 |
|
|||
|
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | 0.018842 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013972 |
|
|||
|
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | 0.019246 |
|
|||
|
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | -0.011514 |
|
|||
|
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | -0.019422 |
|
|||
|
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | 0.008503 |
|
|||
|
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | 0.009868 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | -0.033111 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016750 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | 0.014249 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | -0.018842 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.012122 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008048 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | -0.009235 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | -0.008657 |
|
|||
|
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | -0.019246 |
|
|||
|
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | 0.011514 |
|
|||
|
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | 0.019422 |
|
|||
|
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | -0.008503 |
|
|||
|
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | -0.011093 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | 0.019246 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.016654 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009509 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | -0.011514 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | -0.016764 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | 0.010113 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | 0.018842 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011150 |
|
|||
|
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008511 |
|
|||
|
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008229 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | -0.018842 |
|
|||
|
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | -0.009868 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | -0.014055 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | -0.019422 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | -0.012242 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | 0.008503 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.011093 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016750 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | -0.014249 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | 0.018842 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.012122 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | 0.010211 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | 0.012519 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011150 |
|
|||
|
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008511 |
|
|||
|
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008229 |
|
|||
|
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | -0.018842 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | 0.018842 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013972 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | 0.016764 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008048 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | 0.009235 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | 0.019246 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.016654 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009509 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | -0.011514 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | -0.010113 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | -0.018842 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | 0.033111 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020356 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012009 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009551 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | 0.008657 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9857
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195941
|
|||
|
|
|||
|
Printed all double excitations greater than 0.008018
|
|||
|
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= 0.522820
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.519163 14.127131
|
|||
|
2 0.522870 14.228009
|
|||
|
|
|||
|
Converged root to diff. -0.000050 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.580679430132761
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1271 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4849 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5151 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5987
|
|||
|
|
|||
|
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 | | 0.686470 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.686470 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063342 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056115 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056115 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063342 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195433
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042498
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2280 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6614 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3386 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6956
|
|||
|
|
|||
|
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 | | -0.685594 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.685594 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.053368 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.053368 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | 0.053368 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | 0.053368 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9754
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195613
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041659
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.519163
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.519165 14.127209
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.584383773745742
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.1272 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.4849 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.5151 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.5987
|
|||
|
|
|||
|
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 | | 0.686470 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.686470 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063342 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056115 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056115 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063342 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9782
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195433
|
|||
|
|
|||
|
Printed all double excitations greater than 0.042498
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
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= 0.546827
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.5086286307 13.8404890905
|
|||
|
2 0.5237975914 14.2532575079
|
|||
|
3 0.5466208101 14.8743088809
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -459.594920523030908
|
|||
|
@@ 4 2 -459.579751562340959
|
|||
|
@@ 4 3 -459.556928343637026
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2068 % / 0.9252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3455
|
|||
|
|
|||
|
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 | | 0.693344 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.693345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025573 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021356 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021356 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198865
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6552 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2266 % / 1.1182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5650
|
|||
|
|
|||
|
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 | | -0.697353 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.697353 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030835 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198651
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1464 % / 0.7285 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6443
|
|||
|
|
|||
|
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 | | 0.691221 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.691220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003830 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003830 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004944 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005346 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004944 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005346 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004274 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005214 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007403 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004185 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005084 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004294 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015255 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007741 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005993 |
|
|||
|
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004103 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004344 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004689 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012117 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005563 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008828 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004294 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015255 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004689 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012117 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007741 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005563 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008828 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004274 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005214 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007403 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005993 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004185 |
|
|||
|
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004103 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005084 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004344 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005786 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003923 |
|
|||
|
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005371 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003923 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003901 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007361 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004149 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003901 |
|
|||
|
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004944 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005654 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007361 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.007977 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004339 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004877 |
|
|||
|
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005371 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006805 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.007977 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005548 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004339 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004404 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005786 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004877 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006812 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006556 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003974 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010040 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006093 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004321 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005743 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005153 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.006357 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007633 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006133 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004914 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005090 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016621 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005829 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006790 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006157 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004050 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003833 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004173 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004868 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004493 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005788 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.003974 |
|
|||
|
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003860 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003949 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005893 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.010006 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.008428 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004808 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005839 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008446 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004888 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003928 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005092 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009598 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005489 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003810 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.003974 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006812 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006556 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003974 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010040 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006093 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004321 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005743 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005829 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006790 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006157 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004050 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005153 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.006357 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005489 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003810 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005090 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005788 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008446 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003833 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004173 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004868 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003949 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005893 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.010006 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.008428 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004808 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005839 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003928 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005092 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009598 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016621 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004888 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007633 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003860 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006133 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004914 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003741
|
|||
|
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= 0.546621
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.508629 13.840488
|
|||
|
2 0.523798 14.253256
|
|||
|
3 0.546621 14.874310
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -459.556928301582559
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8405 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8680 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2068 % / 0.9252 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3455
|
|||
|
|
|||
|
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 | | 0.693345 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.693345 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025573 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021356 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021356 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025573 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198865
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021279
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2533 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6552 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2266 % / 1.1182 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5650
|
|||
|
|
|||
|
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 | | -0.697353 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.697353 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030835 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030835 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198651
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023193
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.8743 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1251 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.1464 % / 0.7285 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.6443
|
|||
|
|
|||
|
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 | | 0.691221 |
|
|||
|
| 3 2 | 2 2 | 80 | | 0.691220 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003830 |
|
|||
|
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003830 |
|
|||
|
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004944 |
|
|||
|
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | 0.005346 |
|
|||
|
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004944 |
|
|||
|
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | -0.005346 |
|
|||
|
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004274 |
|
|||
|
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | 0.005214 |
|
|||
|
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007403 |
|
|||
|
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | 0.004185 |
|
|||
|
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.005084 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004294 |
|
|||
|
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.015255 |
|
|||
|
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007741 |
|
|||
|
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005993 |
|
|||
|
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | 0.004103 |
|
|||
|
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004344 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004689 |
|
|||
|
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012117 |
|
|||
|
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005563 |
|
|||
|
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008828 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004294 |
|
|||
|
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.015255 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004689 |
|
|||
|
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012117 |
|
|||
|
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007741 |
|
|||
|
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005563 |
|
|||
|
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008828 |
|
|||
|
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004274 |
|
|||
|
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | -0.005214 |
|
|||
|
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007403 |
|
|||
|
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005993 |
|
|||
|
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | -0.004185 |
|
|||
|
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | -0.004103 |
|
|||
|
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.005084 |
|
|||
|
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004344 |
|
|||
|
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | -0.005786 |
|
|||
|
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003923 |
|
|||
|
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005371 |
|
|||
|
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003923 |
|
|||
|
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003901 |
|
|||
|
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | -0.007361 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004149 |
|
|||
|
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003901 |
|
|||
|
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004944 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | -0.005654 |
|
|||
|
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | -0.007361 |
|
|||
|
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | -0.007977 |
|
|||
|
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | -0.004339 |
|
|||
|
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004877 |
|
|||
|
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005371 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | 0.006805 |
|
|||
|
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | -0.007977 |
|
|||
|
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005548 |
|
|||
|
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | 0.004339 |
|
|||
|
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004404 |
|
|||
|
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | -0.005786 |
|
|||
|
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004877 |
|
|||
|
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006812 |
|
|||
|
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | -0.006556 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003974 |
|
|||
|
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010040 |
|
|||
|
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006093 |
|
|||
|
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004321 |
|
|||
|
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | -0.005743 |
|
|||
|
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.005153 |
|
|||
|
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.006357 |
|
|||
|
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | 0.007633 |
|
|||
|
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | 0.006133 |
|
|||
|
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | -0.004914 |
|
|||
|
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | 0.005090 |
|
|||
|
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016621 |
|
|||
|
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | 0.005829 |
|
|||
|
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006790 |
|
|||
|
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006157 |
|
|||
|
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | 0.004050 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | 0.003833 |
|
|||
|
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | -0.004173 |
|
|||
|
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004868 |
|
|||
|
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004493 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005788 |
|
|||
|
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.003974 |
|
|||
|
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | 0.003860 |
|
|||
|
| 2 1 3 1 | 4 37 2 4 | 128 166 | (-) 74112 | -0.003949 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005893 |
|
|||
|
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.010006 |
|
|||
|
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | 0.008428 |
|
|||
|
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | -0.004808 |
|
|||
|
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005839 |
|
|||
|
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008446 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | 0.004888 |
|
|||
|
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | 0.003928 |
|
|||
|
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005092 |
|
|||
|
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009598 |
|
|||
|
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | 0.005489 |
|
|||
|
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003810 |
|
|||
|
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.003974 |
|
|||
|
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006812 |
|
|||
|
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | -0.006556 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003974 |
|
|||
|
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010040 |
|
|||
|
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006093 |
|
|||
|
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004321 |
|
|||
|
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | 0.005743 |
|
|||
|
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | 0.005829 |
|
|||
|
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006790 |
|
|||
|
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006157 |
|
|||
|
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | 0.004050 |
|
|||
|
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.005153 |
|
|||
|
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.006357 |
|
|||
|
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | 0.005489 |
|
|||
|
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003810 |
|
|||
|
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | 0.005090 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005788 |
|
|||
|
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008446 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | 0.003833 |
|
|||
|
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | -0.004173 |
|
|||
|
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004868 |
|
|||
|
| 2 3 3 3 | 14 1 2 1 | 138 262 | (-) 88234 | -0.003949 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005893 |
|
|||
|
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.010006 |
|
|||
|
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | 0.008428 |
|
|||
|
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | -0.004808 |
|
|||
|
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005839 |
|
|||
|
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | 0.003928 |
|
|||
|
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005092 |
|
|||
|
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009598 |
|
|||
|
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016621 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | -0.004888 |
|
|||
|
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | 0.007633 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | -0.003860 |
|
|||
|
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | 0.006133 |
|
|||
|
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | -0.004914 |
|
|||
|
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004493 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9804
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.003741
|
|||
|
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= 0.523798
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.508650 13.841062
|
|||
|
2 0.523822 14.253927
|
|||
|
|
|||
|
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -459.579726966549345
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8411 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8696 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2065 % / 0.9239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3521
|
|||
|
|
|||
|
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 | | 0.693351 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.693351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025540 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021327 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021327 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198866
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021264
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 14.2539 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.6572 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2262 % / 1.1166 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.5714
|
|||
|
|
|||
|
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 | | -0.697361 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.697361 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.030805 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | -0.030805 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9872
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198653
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.023176
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.508650
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.508646 13.840959
|
|||
|
|
|||
|
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -459.594903266910421
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 13.8410 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.8696 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.2065 % / 0.9239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.3521
|
|||
|
|
|||
|
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 | | 0.693351 |
|
|||
|
| 3 2 | 1 2 | 79 | | 0.693351 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025540 |
|
|||
|
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021327 |
|
|||
|
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021327 |
|
|||
|
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025540 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198866
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.021264
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.7177880075
|
|||
|
Total MP2 energy: -460.0784451367
|
|||
|
Total CC2 energy: -460.0795766112
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5243010 | 14.26696 | 115070.764 | 97.66 |
|
|||
|
| ^1A1 | 2 | 0.5656873 | 15.39313 | 124154.009 | 96.70 |
|
|||
|
| ^1A1 | 3 | 0.5711473 | 15.54171 | 125352.333 | 96.05 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4912669 | 13.36805 | 107820.620 | 99.42 |
|
|||
|
| ^3A1 | 2 | 0.5123715 | 13.94234 | 112452.556 | 99.24 |
|
|||
|
| ^3A1 | 3 | 0.5186049 | 14.11196 | 113820.626 | 99.47 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3785460 | 10.30076 | 83081.239 | 96.94 |
|
|||
|
| ^1B1 | 2 | 0.4522911 | 12.30747 | 99266.411 | 97.41 |
|
|||
|
| ^1B1 | 3 | 0.5037859 | 13.70871 | 110568.218 | 97.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3691036 | 10.04382 | 81008.886 | 99.09 |
|
|||
|
| ^3B1 | 2 | 0.4167751 | 11.34103 | 91471.570 | 99.38 |
|
|||
|
| ^3B1 | 3 | 0.4916469 | 13.37839 | 107904.010 | 99.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3785460 | 10.30076 | 83081.239 | 96.94 |
|
|||
|
| ^1B2 | 2 | 0.4522911 | 12.30747 | 99266.411 | 97.41 |
|
|||
|
| ^1B2 | 3 | 0.5037859 | 13.70871 | 110568.218 | 97.10 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3691036 | 10.04382 | 81008.886 | 99.09 |
|
|||
|
| ^3B2 | 2 | 0.4167751 | 11.34103 | 91471.570 | 99.38 |
|
|||
|
| ^3B2 | 3 | 0.4916469 | 13.37839 | 107904.010 | 99.13 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5243010 | 14.26696 | 115070.774 | 97.16 |
|
|||
|
| ^1A2 | 2 | 0.5279430 | 14.36606 | 115870.101 | 97.30 |
|
|||
|
| ^1A2 | 3 | 0.5783956 | 15.73894 | 126943.154 | 97.66 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.5123715 | 13.94234 | 112452.553 | 99.24 |
|
|||
|
| ^3A2 | 2 | 0.5291301 | 14.39836 | 116130.624 | 99.13 |
|
|||
|
| ^3A2 | 3 | 0.5509258 | 14.99145 | 120914.240 | 99.45 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.5552756276
|
|||
|
2 ^1A1 -459.5138893181
|
|||
|
3 ^1A1 -459.5084293534
|
|||
|
1 ^3A1 -459.5883097154
|
|||
|
2 ^3A1 -459.5672050614
|
|||
|
3 ^3A1 -459.5609716746
|
|||
|
1 ^1B1 -459.7010306288
|
|||
|
2 ^1B1 -459.6272855601
|
|||
|
3 ^1B1 -459.5757907364
|
|||
|
1 ^3B1 -459.7104729633
|
|||
|
2 ^3B1 -459.6628014667
|
|||
|
3 ^3B1 -459.5879297609
|
|||
|
1 ^1B2 -459.7010306288
|
|||
|
2 ^1B2 -459.6272855601
|
|||
|
3 ^1B2 -459.5757907364
|
|||
|
1 ^3B2 -459.7104729633
|
|||
|
2 ^3B2 -459.6628014667
|
|||
|
3 ^3B2 -459.5879297609
|
|||
|
1 ^1A2 -459.5552755839
|
|||
|
2 ^1A2 -459.5516335792
|
|||
|
3 ^1A2 -459.5011810361
|
|||
|
1 ^3A2 -459.5672050730
|
|||
|
2 ^3A2 -459.5504465484
|
|||
|
3 ^3A2 -459.5286507934
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.7177880075
|
|||
|
Total RSTAR energy: -460.0795766112
|
|||
|
Total CCSD energy: -460.0930327503
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5213878 | 14.18768 | 114431.395 | 96.85 |
|
|||
|
| ^1A1 | 2 | 0.5620793 | 15.29495 | 123362.136 | 94.96 |
|
|||
|
| ^1A1 | 3 | 0.5681405 | 15.45989 | 124692.419 | 95.41 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4899391 | 13.33192 | 107529.213 | 99.29 |
|
|||
|
| ^3A1 | 2 | 0.5103604 | 13.88761 | 112011.167 | 99.07 |
|
|||
|
| ^3A1 | 3 | 0.5153273 | 14.02277 | 113101.276 | 99.29 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3779062 | 10.28335 | 82940.814 | 96.34 |
|
|||
|
| ^1B1 | 2 | 0.4489048 | 12.21532 | 98523.211 | 96.47 |
|
|||
|
| ^1B1 | 3 | 0.5009316 | 13.63104 | 109941.778 | 96.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3682185 | 10.01973 | 80814.613 | 98.96 |
|
|||
|
| ^3B1 | 2 | 0.4138770 | 11.26217 | 90835.501 | 99.19 |
|
|||
|
| ^3B1 | 3 | 0.4895237 | 13.32062 | 107438.037 | 98.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3779062 | 10.28335 | 82940.814 | 96.34 |
|
|||
|
| ^1B2 | 2 | 0.4489048 | 12.21532 | 98523.211 | 96.47 |
|
|||
|
| ^1B2 | 3 | 0.5009316 | 13.63104 | 109941.778 | 96.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3682185 | 10.01973 | 80814.613 | 98.96 |
|
|||
|
| ^3B2 | 2 | 0.4138770 | 11.26217 | 90835.501 | 99.19 |
|
|||
|
| ^3B2 | 3 | 0.4895237 | 13.32062 | 107438.037 | 98.95 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5213879 | 14.18769 | 114431.421 | 96.22 |
|
|||
|
| ^1A2 | 2 | 0.5250557 | 14.28749 | 115236.412 | 96.42 |
|
|||
|
| ^1A2 | 3 | 0.5723262 | 15.57379 | 125611.087 | 96.46 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.5103605 | 13.88762 | 112011.186 | 99.07 |
|
|||
|
| ^3A2 | 2 | 0.5256963 | 14.30493 | 115377.010 | 98.89 |
|
|||
|
| ^3A2 | 3 | 0.5468269 | 14.87992 | 120014.640 | 99.23 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.5716449466
|
|||
|
2 ^1A1 -459.5309534958
|
|||
|
3 ^1A1 -459.5248922823
|
|||
|
1 ^3A1 -459.6030936015
|
|||
|
2 ^3A1 -459.5826723155
|
|||
|
3 ^3A1 -459.5777054149
|
|||
|
1 ^1B1 -459.7151265899
|
|||
|
2 ^1B1 -459.6441279674
|
|||
|
3 ^1B1 -459.5921011454
|
|||
|
1 ^3B1 -459.7248142756
|
|||
|
2 ^3B1 -459.6791557505
|
|||
|
3 ^3B1 -459.6035090316
|
|||
|
1 ^1B2 -459.7151265899
|
|||
|
2 ^1B2 -459.6441279674
|
|||
|
3 ^1B2 -459.5921011454
|
|||
|
1 ^3B2 -459.7248142756
|
|||
|
2 ^3B2 -459.6791557505
|
|||
|
3 ^3B2 -459.6035090316
|
|||
|
1 ^1A2 -459.5716448263
|
|||
|
2 ^1A2 -459.5679770210
|
|||
|
3 ^1A2 -459.5207065221
|
|||
|
1 ^3A2 -459.5826722299
|
|||
|
2 ^3A2 -459.5673364067
|
|||
|
3 ^3A2 -459.5462058123
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -459.7177880075
|
|||
|
Total RSTAR energy: -460.0930327503
|
|||
|
Total CC3 energy: -460.1035491537
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.5191670 | 14.12725 | 113943.983 | 96.27 |
|
|||
|
| ^1A1 | 2 | 0.5585174 | 15.19803 | 122580.407 | 93.45 |
|
|||
|
| ^1A1 | 3 | 0.5641100 | 15.35021 | 123807.838 | 94.32 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.4891436 | 13.31027 | 107354.612 | 99.16 |
|
|||
|
| ^3A1 | 2 | 0.5086560 | 13.84123 | 111637.081 | 98.87 |
|
|||
|
| ^3A1 | 3 | 0.5150605 | 14.01551 | 113042.702 | 99.19 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.3754117 | 10.21547 | 82393.341 | 95.54 |
|
|||
|
| ^1B1 | 2 | 0.4471556 | 12.16772 | 98139.309 | 95.89 |
|
|||
|
| ^1B1 | 3 | 0.4985379 | 13.56591 | 109416.429 | 95.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.3662989 | 9.96750 | 80393.305 | 98.72 |
|
|||
|
| ^3B1 | 2 | 0.4132433 | 11.24492 | 90696.411 | 99.06 |
|
|||
|
| ^3B1 | 3 | 0.4875609 | 13.26721 | 107007.237 | 98.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.3754117 | 10.21547 | 82393.341 | 95.54 |
|
|||
|
| ^1B2 | 2 | 0.4471556 | 12.16772 | 98139.309 | 95.89 |
|
|||
|
| ^1B2 | 3 | 0.4985379 | 13.56591 | 109416.429 | 95.43 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.3662989 | 9.96750 | 80393.305 | 98.72 |
|
|||
|
| ^3B2 | 2 | 0.4132433 | 11.24492 | 90696.411 | 99.06 |
|
|||
|
| ^3B2 | 3 | 0.4875609 | 13.26721 | 107007.237 | 98.71 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.5191654 | 14.12721 | 113943.629 | 95.48 |
|
|||
|
| ^1A2 | 2 | 0.5228697 | 14.22801 | 114756.639 | 95.66 |
|
|||
|
| ^1A2 | 3 | 0.5713552 | 15.54737 | 125397.973 | 95.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.5086459 | 13.84096 | 111634.867 | 98.87 |
|
|||
|
| ^3A2 | 2 | 0.5238222 | 14.25393 | 114965.680 | 98.66 |
|
|||
|
| ^3A2 | 3 | 0.5466209 | 14.87431 | 119969.409 | 99.13 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -459.5843821628
|
|||
|
2 ^1A1 -459.5450317173
|
|||
|
3 ^1A1 -459.5394391309
|
|||
|
1 ^3A1 -459.6144055447
|
|||
|
2 ^3A1 -459.5948931816
|
|||
|
3 ^3A1 -459.5884886987
|
|||
|
1 ^1B1 -459.7281374647
|
|||
|
2 ^1B1 -459.6563935578
|
|||
|
3 ^1B1 -459.6050112170
|
|||
|
1 ^3B1 -459.7372502999
|
|||
|
2 ^3B1 -459.6903058958
|
|||
|
3 ^3B1 -459.6159883012
|
|||
|
1 ^1B2 -459.7281374647
|
|||
|
2 ^1B2 -459.6563935578
|
|||
|
3 ^1B2 -459.6050112170
|
|||
|
1 ^3B2 -459.7372502999
|
|||
|
2 ^3B2 -459.6903058958
|
|||
|
3 ^3B2 -459.6159883012
|
|||
|
1 ^1A2 -459.5843837737
|
|||
|
2 ^1A2 -459.5806794301
|
|||
|
3 ^1A2 -459.5321939451
|
|||
|
1 ^3A2 -459.5949032669
|
|||
|
2 ^3A2 -459.5797269665
|
|||
|
3 ^3A2 -459.5569283016
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 39029.200 10662.962
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:03:18 2020
|
|||
|
Host name : nazare074.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 10 hours 50 minutes 33 seconds
|
|||
|
Total wall time used in DALTON: 2 hours 57 minutes 44 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Jan 22 22:03:18 2020
|
|||
|
Host name : nazare074.cluster
|