15533 lines
641 KiB
Plaintext
15533 lines
641 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) : Thu Jan 23 20:04:57 2020
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Host name : nazare053.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/N2/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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||
Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icc
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3 3 3 3 3
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3 3 3 3 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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N2/Scan
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Dalton Run w/o symmetry
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AtomTypes=1 Charge=0 Cartesian
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Charge=7.0 Atoms=2
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N 0.0000000 0.0000000000 0.000
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N 0.00000000 0.0000000000 1.000
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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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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
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|
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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: N2/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: 7.00000
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Number of symmetry independent centers: 2
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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 = 7 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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SYMADD: Requested addition of symmetry
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--------------------------------------
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Symmetry test threshold: 5.00E-06
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
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Symmetry class found: D(oo,h)
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Symmetry Independent Centres
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----------------------------
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7 : 0.00000000 0.00000000 0.50000000 Isotope 1
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The following elements were found: X Y Z
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SYMGRP: Point group information
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-------------------------------
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@ Full point group is: D(oo,h)
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@ Represented as: D2h
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@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
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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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Reflection in the xy-plane
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* Group multiplication table
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||
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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E | E C2z C2y C2x i Oxy Oxz Oyz
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C2z | C2z E C2x C2y Oxy i Oyz Oxz
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C2y | C2y C2x E C2z Oxz Oyz i Oxy
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C2x | C2x C2y C2z E Oyz Oxz Oxy i
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i | i Oxy Oxz Oyz E C2z C2y C2x
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Oxy | Oxy i Oyz Oxz C2z E C2x C2y
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Oxz | Oxz Oyz i Oxy C2y C2x E C2z
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Oyz | Oyz Oxz Oxy i C2x C2y C2z E
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|
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* Character table
|
||
|
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| E C2z C2y C2x i Oxy Oxz Oyz
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-----+----------------------------------------
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Ag | 1 1 1 1 1 1 1 1
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B3u | 1 -1 -1 1 -1 1 1 -1
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B2u | 1 -1 1 -1 -1 1 -1 1
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B1g | 1 1 -1 -1 1 1 -1 -1
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B1u | 1 1 -1 -1 -1 -1 1 1
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B2g | 1 -1 1 -1 1 -1 1 -1
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B3g | 1 -1 -1 1 1 -1 -1 1
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Au | 1 1 1 1 -1 -1 -1 -1
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||
|
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* Direct product table
|
||
|
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| Ag B3u B2u B1g B1u B2g B3g Au
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-----+----------------------------------------
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Ag | Ag B3u B2u B1g B1u B2g B3g Au
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B3u | B3u Ag B1g B2u B2g B1u Au B3g
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||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
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||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
N _1 14.003074
|
||
N _2 14.003074
|
||
|
||
Total mass: 28.006148 amu
|
||
Natural abundance: 99.261 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
N 2 7.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
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
|
||
N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5000000000
|
||
N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5000000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 N x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 N y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 N z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 N x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 N y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
N _1 N _2
|
||
------ ------
|
||
N _1: 0.000000
|
||
N _2: 0.529177 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
between atoms 2 and 1, "N _2" and "N _1".
|
||
|
||
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: N _2 N _1 0.529177
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.960630 0.000000 1.000000 0.000000
|
||
IC 1.960630 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 257763.57 MHz ( 8.598067 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 49.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 30 16 16 8 30 16 16 8
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 N s 1 + 2
|
||
2 N s 3 + 4
|
||
3 N s 5 + 6
|
||
4 N s 7 + 8
|
||
5 N s 9 + 10
|
||
6 N pz 15 - 16
|
||
7 N pz 21 - 22
|
||
8 N pz 27 - 28
|
||
9 N pz 33 - 34
|
||
10 N dxx 35 + 36
|
||
11 N dyy 41 + 42
|
||
12 N dzz 45 + 46
|
||
13 N dxx 47 + 48
|
||
14 N dyy 53 + 54
|
||
15 N dzz 57 + 58
|
||
16 N dxx 59 + 60
|
||
17 N dyy 65 + 66
|
||
18 N dzz 69 + 70
|
||
19 N fxxz 75 - 76
|
||
20 N fyyz 85 - 86
|
||
21 N fzzz 89 - 90
|
||
22 N fxxz 95 - 96
|
||
23 N fyyz 105 - 106
|
||
24 N fzzz 109 - 110
|
||
25 N g500 111 + 112
|
||
26 N g500 117 + 118
|
||
27 N g500 121 + 122
|
||
28 N g500 131 + 132
|
||
29 N g500 135 + 136
|
||
30 N g500 139 + 140
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
31 N px 11 + 12
|
||
32 N px 17 + 18
|
||
33 N px 23 + 24
|
||
34 N px 29 + 30
|
||
35 N dxz 39 - 40
|
||
36 N dxz 51 - 52
|
||
37 N dxz 63 - 64
|
||
38 N fxxx 71 + 72
|
||
39 N fxyy 77 + 78
|
||
40 N fxzz 81 + 82
|
||
41 N fxxx 91 + 92
|
||
42 N fxyy 97 + 98
|
||
43 N fxzz 101 + 102
|
||
44 N g500 115 - 116
|
||
45 N g500 125 - 126
|
||
46 N g500 129 - 130
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
47 N py 13 + 14
|
||
48 N py 19 + 20
|
||
49 N py 25 + 26
|
||
50 N py 31 + 32
|
||
51 N dyz 43 - 44
|
||
52 N dyz 55 - 56
|
||
53 N dyz 67 - 68
|
||
54 N fxxy 73 + 74
|
||
55 N fyyy 83 + 84
|
||
56 N fyzz 87 + 88
|
||
57 N fxxy 93 + 94
|
||
58 N fyyy 103 + 104
|
||
59 N fyzz 107 + 108
|
||
60 N g500 119 - 120
|
||
61 N g500 133 - 134
|
||
62 N g500 137 - 138
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
63 N dxy 37 + 38
|
||
64 N dxy 49 + 50
|
||
65 N dxy 61 + 62
|
||
66 N fxyz 79 - 80
|
||
67 N fxyz 99 - 100
|
||
68 N g500 113 + 114
|
||
69 N g500 123 + 124
|
||
70 N g500 127 + 128
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
71 N s 1 - 2
|
||
72 N s 3 - 4
|
||
73 N s 5 - 6
|
||
74 N s 7 - 8
|
||
75 N s 9 - 10
|
||
76 N pz 15 + 16
|
||
77 N pz 21 + 22
|
||
78 N pz 27 + 28
|
||
79 N pz 33 + 34
|
||
80 N dxx 35 - 36
|
||
81 N dyy 41 - 42
|
||
82 N dzz 45 - 46
|
||
83 N dxx 47 - 48
|
||
84 N dyy 53 - 54
|
||
85 N dzz 57 - 58
|
||
86 N dxx 59 - 60
|
||
87 N dyy 65 - 66
|
||
88 N dzz 69 - 70
|
||
89 N fxxz 75 + 76
|
||
90 N fyyz 85 + 86
|
||
91 N fzzz 89 + 90
|
||
92 N fxxz 95 + 96
|
||
93 N fyyz 105 + 106
|
||
94 N fzzz 109 + 110
|
||
95 N g500 111 - 112
|
||
96 N g500 117 - 118
|
||
97 N g500 121 - 122
|
||
98 N g500 131 - 132
|
||
99 N g500 135 - 136
|
||
100 N g500 139 - 140
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
101 N px 11 - 12
|
||
102 N px 17 - 18
|
||
103 N px 23 - 24
|
||
104 N px 29 - 30
|
||
105 N dxz 39 + 40
|
||
106 N dxz 51 + 52
|
||
107 N dxz 63 + 64
|
||
108 N fxxx 71 - 72
|
||
109 N fxyy 77 - 78
|
||
110 N fxzz 81 - 82
|
||
111 N fxxx 91 - 92
|
||
112 N fxyy 97 - 98
|
||
113 N fxzz 101 - 102
|
||
114 N g500 115 + 116
|
||
115 N g500 125 + 126
|
||
116 N g500 129 + 130
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
117 N py 13 - 14
|
||
118 N py 19 - 20
|
||
119 N py 25 - 26
|
||
120 N py 31 - 32
|
||
121 N dyz 43 + 44
|
||
122 N dyz 55 + 56
|
||
123 N dyz 67 + 68
|
||
124 N fxxy 73 - 74
|
||
125 N fyyy 83 - 84
|
||
126 N fyzz 87 - 88
|
||
127 N fxxy 93 - 94
|
||
128 N fyyy 103 - 104
|
||
129 N fyzz 107 - 108
|
||
130 N g500 119 + 120
|
||
131 N g500 133 + 134
|
||
132 N g500 137 + 138
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
133 N dxy 37 - 38
|
||
134 N dxy 49 - 50
|
||
135 N dxy 61 - 62
|
||
136 N fxyz 79 + 80
|
||
137 N fxyz 99 + 100
|
||
138 N g500 113 - 114
|
||
139 N g500 123 - 124
|
||
140 N g500 127 - 128
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(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
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 6230657 ( 12.8% )
|
||
HERMIT - Megabytes written: 71.348
|
||
|
||
Time used in TWOINT is 2.43 seconds
|
||
Total CPU time used in HERMIT: 2.62 seconds
|
||
Total wall time used in HERMIT: 0.66 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-16.348879 -1.433010 -0.191877
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.789252
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.789252
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-15.543917 -0.747379 -0.012537
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.228148
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.228148
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:04:57 2020
|
||
Host name : nazare053.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/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 EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 140 | 30 16 16 8 30 16 16 8
|
||
@ Number of basis functions 140 | 30 16 16 8 30 16 16 8
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.23 seconds
|
||
WALL time used in FORMSUP is 0.23 seconds
|
||
@ 1 -100.814299841 8.09D+00 -1.01D+02 2 1 1 0 2 0 1 0
|
||
Virial theorem: -V/T = 1.897457
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -104.200786310 4.12D+00 -3.39D+00 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.815911
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -104.543804764 5.71D-01 -3.43D-01 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.858428
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -104.557455707 9.07D-02 -1.37D-02 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.863546
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -104.558230982 1.70D-02 -7.75D-04 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.863787
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -104.558260678 3.75D-03 -2.97D-05 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.863830
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -104.558261456 3.27D-04 -7.78D-07 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.863802
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -104.558261467 6.22D-05 -1.07D-08 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.863803
|
||
@ MULPOP N _1 -0.00; N _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -104.558261467 5.98D-06 -3.68D-10 3 1 1 0 2 0 0 0
|
||
Virial theorem: -V/T = 1.863802
|
||
@ MULPOP N _1 0.00; N _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -104.558261467 7.26D-07 -4.97D-12 3 1 1 0 2 0 0 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -104.558261466966 7.26D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 3 1 1 0 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -16.06125280 -1.43311152 -0.59184284 0.28464700 0.39864857
|
||
0.80046776 1.09052168 1.14960586 1.96075007 2.52089519
|
||
2.80261107 3.08313393 3.23411761 3.70363235 5.51986266
|
||
6.18656979 6.73677678 6.78073789 8.15630215 8.24650427
|
||
9.16926370 9.93415268 10.35534118
|
||
|
||
2 B3u -1.13302773 0.28604237 1.10609822 1.19636493 2.50011758
|
||
2.69251727 2.92761017 4.74727456 7.19494062 7.59776493
|
||
8.54285798 8.63070210 9.58075790 14.00832992 16.52843182
|
||
25.91974157
|
||
|
||
3 B2u -1.13302774 0.28604237 1.10609822 1.19636493 2.50011758
|
||
2.69251727 2.92761017 4.74727456 7.19494061 7.59776493
|
||
8.54285798 8.63070210 9.58075790 14.00832992 16.52843182
|
||
25.91974157
|
||
|
||
4 B1g 0.80046776 2.52089519 3.23411761 6.73677678 6.78073789
|
||
8.24650427 9.93415268 11.76956105
|
||
|
||
5 B1u -15.52756088 -0.54798333 0.27145901 0.62797477 1.02870191
|
||
1.15859850 1.43778939 2.24688332 2.68695568 2.78611907
|
||
3.58458467 4.19554415 4.61120411 5.04074425 6.97968894
|
||
7.88196998 7.94491967 8.14130096 8.15656800 10.24681907
|
||
10.87252949 14.05455249
|
||
|
||
6 B2g 0.34615617 0.79408835 1.51162814 2.49840094 3.17157404
|
||
3.23971998 3.99125172 5.84367933 7.89829544 8.37477696
|
||
9.66720052 11.51223978 11.86433581 14.54812693 20.33238682
|
||
30.79912271
|
||
|
||
7 B3g 0.34615617 0.79408835 1.51162813 2.49840094 3.17157404
|
||
3.23971998 3.99125172 5.84367933 7.89829544 8.37477696
|
||
9.66720051 11.51223978 11.86433581 14.54812692 20.33238682
|
||
30.79912270
|
||
|
||
8 Au 1.15859850 2.78611907 5.04074425 7.94491967 8.15656800
|
||
10.24681907 14.81470236 18.50157512
|
||
|
||
E(LUMO) : 0.27145901 au (symmetry 5)
|
||
- E(HOMO) : -0.54798333 au (symmetry 5)
|
||
------------------------------------------
|
||
gap : 0.81944234 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.615 0.325
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -104.558261466966
|
||
@ Nuclear repulsion: 49.000000000000
|
||
@ Electronic energy: -153.558261466966
|
||
|
||
@ Final gradient norm: 0.000000725760
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:04:58 2020
|
||
Host name : nazare053.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 23Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7047 -0.0122 -0.0044 0.0377 -0.0260 0.0000 -0.0359
|
||
2 N :s 0.0722 1.0389 -0.2819 0.0173 0.0480 -0.0000 -0.2645
|
||
3 N :s 0.0293 -0.0977 0.0717 -0.1829 1.1102 -0.0000 2.6061
|
||
4 N :s -0.0256 -0.3273 0.2966 2.0188 1.8178 0.0000 8.2398
|
||
5 N :s -0.0164 -0.2545 0.3368 2.9168 -1.3581 0.0000 0.2213
|
||
6 N :pz -0.1315 -0.5735 1.2135 -0.3405 -0.2126 -0.0000 0.6191
|
||
7 N :pz 0.0786 0.0419 -0.1186 -0.2366 -0.2718 -0.0000 -1.6628
|
||
8 N :pz 0.0276 0.3141 -0.3473 2.9234 4.0919 0.0000 16.4316
|
||
9 N :pz 0.0317 0.1379 -0.1449 0.9571 3.8171 0.0000 3.7510
|
||
10 N :dxx -0.0067 0.0018 0.0088 -0.0150 0.0120 0.0937 0.0234
|
||
11 N :dyy -0.0067 0.0018 0.0088 -0.0150 0.0120 -0.0937 0.0234
|
||
12 N :dzz 0.0136 0.0038 -0.0221 0.0385 0.0030 0.0000 0.0519
|
||
13 N :dxx 0.0074 0.0023 -0.0110 -0.2046 0.0494 -0.4354 -0.2069
|
||
14 N :dyy 0.0074 0.0023 -0.0110 -0.2046 0.0494 0.4354 -0.2069
|
||
15 N :dzz -0.0806 0.0169 0.0772 -0.9595 -0.1049 -0.0000 -1.9469
|
||
16 N :dxx -0.0024 0.0052 -0.0093 -0.4761 0.5147 0.3044 0.4539
|
||
17 N :dyy -0.0024 0.0052 -0.0093 -0.4761 0.5147 -0.3044 0.4539
|
||
18 N :dzz -0.0005 -0.0055 -0.0086 -1.3288 -0.7992 -0.0000 -4.1538
|
||
19 N :fxxz -0.0006 -0.0028 -0.0010 0.0100 -0.0054 -0.0043 -0.0124
|
||
20 N :fyyz -0.0006 -0.0028 -0.0010 0.0100 -0.0054 0.0043 -0.0124
|
||
21 N :fzzz -0.0000 -0.0026 0.0000 0.0606 -0.0001 0.0000 0.0979
|
||
22 N :fxxz 0.0055 -0.0138 0.0057 -0.1141 -0.2021 -0.0113 -0.8705
|
||
23 N :fyyz 0.0055 -0.0138 0.0057 -0.1141 -0.2021 0.0113 -0.8705
|
||
24 N :fzzz 0.0083 -0.0121 0.0032 -0.0111 -0.0838 -0.0000 -0.4228
|
||
25 N :g500 -0.0011 0.0003 0.0013 -0.0016 0.0065 0.0409 0.0141
|
||
26 N :g500 -0.0021 0.0005 0.0025 -0.0032 0.0131 0.0000 0.0283
|
||
27 N :g500 0.0057 -0.0006 -0.0064 0.0536 0.0040 0.0514 0.0972
|
||
28 N :g500 -0.0011 0.0003 0.0013 -0.0016 0.0065 -0.0409 0.0141
|
||
29 N :g500 0.0057 -0.0006 -0.0064 0.0536 0.0040 -0.0514 0.0972
|
||
30 N :g500 0.0066 -0.0009 -0.0078 0.0375 -0.0062 0.0000 0.0480
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 N :s 0.0994 -0.2080 0.0000 0.0459 -0.2775 0.0000
|
||
2 N :s 0.8406 -0.7203 0.0000 -0.5193 -0.9511 0.0000
|
||
3 N :s -1.5990 5.7811 -0.0000 -3.0642 1.8247 -0.0000
|
||
4 N :s 4.8030 16.2090 0.0000 14.5070 1.8138 -0.0000
|
||
5 N :s 3.7512 -0.0255 0.0000 3.3714 -0.7554 0.0000
|
||
6 N :pz 0.2348 -0.6065 0.0000 0.2559 0.6468 -0.0000
|
||
7 N :pz -0.5350 -5.8871 0.0000 -2.7181 -3.9911 0.0000
|
||
8 N :pz 2.9640 44.0285 -0.0000 11.9961 17.2353 -0.0000
|
||
9 N :pz -1.1517 3.0451 -0.0000 -0.9725 -0.6982 0.0000
|
||
10 N :dxx -0.0326 0.0426 0.2010 -0.0620 0.0743 -0.0396
|
||
11 N :dyy -0.0326 0.0426 -0.2010 -0.0620 0.0743 0.0396
|
||
12 N :dzz 0.0826 0.3295 -0.0000 0.2590 0.2008 -0.0000
|
||
13 N :dxx -0.5138 -0.4633 -1.3902 -1.1607 0.1538 0.5133
|
||
14 N :dyy -0.5138 -0.4633 1.3902 -1.1607 0.1538 -0.5133
|
||
15 N :dzz -1.9900 -5.5974 -0.0000 -5.4733 -1.6189 0.0000
|
||
16 N :dxx -1.3391 0.6743 0.2720 -1.4987 0.4346 -0.0824
|
||
17 N :dyy -1.3391 0.6743 -0.2720 -1.4987 0.4346 0.0824
|
||
18 N :dzz -1.5936 -7.1774 -0.0000 -2.5053 -0.8761 0.0000
|
||
19 N :fxxz 0.0184 -0.0664 -0.0058 0.0126 -0.0934 -0.0370
|
||
20 N :fyyz 0.0184 -0.0664 0.0058 0.0126 -0.0934 0.0370
|
||
21 N :fzzz 0.1325 0.2531 0.0000 0.3228 0.0233 0.0000
|
||
22 N :fxxz -0.1311 -2.7831 0.0374 -0.8942 -1.4939 0.5633
|
||
23 N :fyyz -0.1311 -2.7831 -0.0374 -0.8942 -1.4939 -0.5633
|
||
24 N :fzzz -0.0399 -1.9460 0.0000 -0.7380 -1.7566 0.0000
|
||
25 N :g500 -0.0092 0.0266 0.1073 -0.0204 0.0141 -0.0135
|
||
26 N :g500 -0.0185 0.0533 -0.0000 -0.0407 0.0283 -0.0000
|
||
27 N :g500 0.1125 0.3127 0.1373 0.3081 0.1129 -0.0816
|
||
28 N :g500 -0.0092 0.0266 -0.1073 -0.0204 0.0141 0.0135
|
||
29 N :g500 0.1125 0.3127 -0.1373 0.3081 0.1129 0.0816
|
||
30 N :g500 0.0869 0.2169 0.0000 0.2530 0.1219 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.9628 -0.2322 0.5639 -0.3652 -0.0000 0.0696 0.5879
|
||
2 N :px -0.0565 0.5481 1.1136 -1.6447 0.0000 0.4144 -2.4350
|
||
3 N :px -0.3153 -2.2702 -6.3231 3.7703 0.0000 4.5902 6.7063
|
||
4 N :px -0.2060 0.9635 0.7203 -0.2250 -0.0000 -0.4645 -0.5827
|
||
5 N :dxz -0.0533 0.0015 -0.0948 -0.0027 0.0000 0.0153 -0.0241
|
||
6 N :dxz 0.0716 0.0615 0.2472 -0.0814 -0.0000 -0.1692 -0.1835
|
||
7 N :dxz -0.0168 -0.0435 -1.1214 -1.8936 0.0000 1.8234 -1.1036
|
||
8 N :fxxx -0.0014 0.0154 0.0349 -0.0165 0.0128 -0.0501 -0.0590
|
||
9 N :fxyy -0.0014 0.0154 0.0349 -0.0165 -0.0383 -0.0501 -0.0590
|
||
10 N :fxzz 0.0067 0.0046 0.0341 0.0290 -0.0000 -0.1312 0.0039
|
||
11 N :fxxx 0.0079 0.2484 0.6003 -0.5586 -0.1167 -0.3738 -1.1243
|
||
12 N :fxyy 0.0079 0.2484 0.6003 -0.5586 0.3500 -0.3738 -1.1243
|
||
13 N :fxzz 0.0043 0.2593 0.8675 -0.0646 -0.0000 -1.6389 -0.3243
|
||
14 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 -0.0020 0.0336 -0.0000
|
||
15 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 0.0061 0.0336 -0.0000
|
||
16 N :g500 -0.0112 -0.0017 -0.0509 -0.0587 0.0000 0.1458 -0.0693
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :px 0.0320 -2.7823 0.0000 1.9306
|
||
2 N :px 2.2117 2.5916 -0.0000 1.1941
|
||
3 N :px 1.5210 5.9345 -0.0000 -1.9576
|
||
4 N :px -0.1614 0.3844 -0.0000 -0.4529
|
||
5 N :dxz 0.1438 0.2622 -0.0000 0.0214
|
||
6 N :dxz 0.9804 -0.2415 0.0000 -0.2051
|
||
7 N :dxz 1.4236 0.5676 -0.0000 0.8542
|
||
8 N :fxxx -0.0211 -0.0836 0.0549 -0.1655
|
||
9 N :fxyy -0.0211 -0.0836 -0.1647 -0.1655
|
||
10 N :fxzz -0.1767 -0.4513 0.0000 -0.0024
|
||
11 N :fxxx 0.0347 -0.6223 -0.0424 0.3065
|
||
12 N :fxyy 0.0347 -0.6223 0.1271 0.3065
|
||
13 N :fxzz -1.6233 -1.2430 0.0000 -0.5785
|
||
14 N :g500 0.0799 -0.0188 -0.1084 0.0097
|
||
15 N :g500 0.0799 -0.0188 0.3251 0.0097
|
||
16 N :g500 0.2205 0.3971 -0.0000 0.3643
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.9628 -0.2322 0.5639 -0.3652 -0.0000 -0.0696 0.5879
|
||
2 N :py -0.0565 0.5481 1.1136 -1.6447 -0.0000 -0.4144 -2.4350
|
||
3 N :py -0.3153 -2.2702 -6.3231 3.7703 -0.0000 -4.5902 6.7063
|
||
4 N :py -0.2060 0.9635 0.7203 -0.2250 0.0000 0.4645 -0.5827
|
||
5 N :dyz -0.0533 0.0015 -0.0948 -0.0027 -0.0000 -0.0153 -0.0241
|
||
6 N :dyz 0.0716 0.0615 0.2472 -0.0814 0.0000 0.1692 -0.1835
|
||
7 N :dyz -0.0168 -0.0435 -1.1214 -1.8936 -0.0000 -1.8234 -1.1036
|
||
8 N :fxxy -0.0014 0.0154 0.0349 -0.0165 -0.0383 0.0501 -0.0590
|
||
9 N :fyyy -0.0014 0.0154 0.0349 -0.0165 0.0128 0.0501 -0.0590
|
||
10 N :fyzz 0.0067 0.0046 0.0341 0.0290 0.0000 0.1312 0.0039
|
||
11 N :fxxy 0.0079 0.2484 0.6003 -0.5586 0.3500 0.3738 -1.1243
|
||
12 N :fyyy 0.0079 0.2484 0.6003 -0.5586 -0.1167 0.3738 -1.1243
|
||
13 N :fyzz 0.0043 0.2593 0.8675 -0.0646 0.0000 1.6389 -0.3243
|
||
14 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 0.0061 -0.0336 -0.0000
|
||
15 N :g500 -0.0104 -0.0054 -0.0366 -0.0019 -0.0020 -0.0336 -0.0000
|
||
16 N :g500 -0.0112 -0.0017 -0.0509 -0.0587 -0.0000 -0.1458 -0.0693
|
||
|
||
Orbital 8 9 10 11
|
||
1 N :py 0.0320 -2.7823 0.0000 1.9306
|
||
2 N :py 2.2117 2.5916 0.0000 1.1941
|
||
3 N :py 1.5210 5.9345 -0.0000 -1.9576
|
||
4 N :py -0.1614 0.3844 -0.0000 -0.4529
|
||
5 N :dyz 0.1438 0.2622 -0.0000 0.0214
|
||
6 N :dyz 0.9804 -0.2415 0.0000 -0.2051
|
||
7 N :dyz 1.4236 0.5676 0.0000 0.8542
|
||
8 N :fxxy -0.0211 -0.0836 -0.1647 -0.1655
|
||
9 N :fyyy -0.0211 -0.0836 0.0549 -0.1655
|
||
10 N :fyzz -0.1767 -0.4513 0.0000 -0.0024
|
||
11 N :fxxy 0.0347 -0.6223 0.1271 0.3065
|
||
12 N :fyyy 0.0347 -0.6223 -0.0424 0.3065
|
||
13 N :fyzz -1.6233 -1.2430 -0.0000 -0.5785
|
||
14 N :g500 0.0799 -0.0188 0.3251 0.0097
|
||
15 N :g500 0.0799 -0.0188 -0.1084 0.0097
|
||
16 N :g500 0.2205 0.3971 0.0000 0.3643
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.1874 -0.4020 -0.0791 -0.0000 2.0098 -0.2047 -1.5419
|
||
2 N :dxy -0.8707 2.7805 1.0267 0.0000 -9.4356 -0.5557 10.4463
|
||
3 N :dxy 0.6087 -0.5440 -0.1647 -0.0000 0.7015 0.0373 -0.5122
|
||
4 N :fxyz -0.0086 0.0116 -0.0740 0.0000 -0.1455 0.5563 0.0491
|
||
5 N :fxyz -0.0226 -0.0749 1.1266 0.0000 -0.2699 -0.8366 -0.1083
|
||
6 N :g500 0.0818 -0.2145 -0.0270 -0.1672 0.9069 -0.0502 -1.1970
|
||
7 N :g500 0.0818 -0.2145 -0.0270 0.1672 0.9069 -0.0502 -1.1970
|
||
8 N :g500 0.1028 -0.2747 -0.1633 -0.0000 1.3379 0.5789 -1.1086
|
||
|
||
Orbital 8
|
||
1 N :dxy 1.6980
|
||
2 N :dxy -4.1396
|
||
3 N :dxy 0.2449
|
||
4 N :fxyz 0.4802
|
||
5 N :fxyz 0.3739
|
||
6 N :g500 0.5591
|
||
7 N :g500 0.5591
|
||
8 N :g500 -0.2574
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :s 0.7138 -0.0011 0.0196 -0.0805 -0.0965 0.0000 0.0982
|
||
2 N :s -0.0112 0.5416 0.2698 -0.5051 -0.1054 0.0000 0.1560
|
||
3 N :s 0.0040 -0.0321 1.3566 -10.0800 -11.8556 0.0000 13.1355
|
||
4 N :s -0.0216 -0.2772 17.8234 -65.0496-105.8789 0.0000 48.4812
|
||
5 N :s -0.0207 -1.1423 69.7155 159.8367 -15.6681 0.0000-158.3191
|
||
6 N :pz -0.0472 0.4038 0.1985 -0.1384 0.0599 -0.0000 -0.3314
|
||
7 N :pz 0.0374 0.0695 -2.7651 -3.8254 5.0225 -0.0000 9.1118
|
||
8 N :pz 0.0073 -0.0288 -3.8769 38.6137 41.8741 -0.0000 -49.1542
|
||
9 N :pz 0.0146 0.2173 -12.3609 -23.2763 4.0931 -0.0000 21.8280
|
||
10 N :dxx -0.0022 0.0010 0.0068 0.0558 0.0275 -0.0252 -0.0896
|
||
11 N :dyy -0.0022 0.0010 0.0068 0.0558 0.0275 0.0252 -0.0896
|
||
12 N :dzz 0.0027 0.0007 -0.0241 0.0103 0.0652 -0.0000 -0.0072
|
||
13 N :dxx 0.0005 0.0154 -0.4314 -0.9043 0.5392 -0.3751 1.8621
|
||
14 N :dyy 0.0005 0.0154 -0.4314 -0.9043 0.5392 0.3751 1.8621
|
||
15 N :dzz -0.0143 -0.0022 0.6701 -1.1882 -2.8220 0.0000 0.9698
|
||
16 N :dxx 0.0035 0.0611 -1.8854 -8.1754 -1.1376 -1.4336 12.3298
|
||
17 N :dyy 0.0035 0.0611 -1.8854 -8.1754 -1.1376 1.4336 12.3298
|
||
18 N :dzz 0.0032 0.0396 -0.8291 -9.7473 -5.6631 0.0000 12.2226
|
||
19 N :fxxz -0.0006 -0.0007 0.0392 0.0308 -0.0860 0.0487 -0.0910
|
||
20 N :fyyz -0.0006 -0.0007 0.0392 0.0308 -0.0860 -0.0487 -0.0910
|
||
21 N :fzzz -0.0011 0.0001 0.0044 -0.0053 -0.0158 0.0000 0.0050
|
||
22 N :fxxz 0.0040 0.0174 -0.4227 -2.7277 -0.8897 0.4143 4.5863
|
||
23 N :fyyz 0.0040 0.0174 -0.4227 -2.7277 -0.8897 -0.4143 4.5863
|
||
24 N :fzzz 0.0038 0.0175 -0.4651 -2.6057 -0.6654 -0.0000 4.4935
|
||
25 N :g500 -0.0004 -0.0003 0.0162 0.0431 -0.0120 -0.0023 -0.0828
|
||
26 N :g500 -0.0008 -0.0006 0.0324 0.0863 -0.0240 0.0000 -0.1656
|
||
27 N :g500 0.0005 0.0006 -0.0358 -0.0197 0.0833 -0.0447 0.0672
|
||
28 N :g500 -0.0004 -0.0003 0.0162 0.0431 -0.0120 0.0023 -0.0828
|
||
29 N :g500 0.0005 0.0006 -0.0358 -0.0197 0.0833 0.0447 0.0672
|
||
30 N :g500 0.0011 0.0006 -0.0504 -0.0483 0.1016 -0.0000 0.1238
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 N :s -0.1930 -0.1779 -0.0000 -0.1397 0.1560
|
||
2 N :s -1.1656 -1.0294 -0.0000 -0.5202 0.1252
|
||
3 N :s -18.1215 -19.7079 -0.0000 23.8611 35.1384
|
||
4 N :s -178.1421 -15.2817 -0.0000-171.8779 156.4350
|
||
5 N :s -21.2870 132.0722 0.0000 -13.1746 42.5812
|
||
6 N :pz -0.3846 -0.3926 -0.0000 0.2877 0.5878
|
||
7 N :pz 9.1657 -16.1700 -0.0000 -1.9808 -24.5469
|
||
8 N :pz 69.0567 65.4221 0.0000 41.7282 -48.8376
|
||
9 N :pz 4.5856 -17.0732 -0.0000 1.8032 -6.8240
|
||
10 N :dxx 0.0297 0.1538 0.0200 0.0457 -0.0359
|
||
11 N :dyy 0.0297 0.1538 -0.0200 0.0457 -0.0359
|
||
12 N :dzz 0.1654 -0.0362 -0.0000 0.3548 -0.1101
|
||
13 N :dxx 0.9947 -3.0006 1.0171 -0.6948 -3.2475
|
||
14 N :dyy 0.9947 -3.0006 -1.0171 -0.6948 -3.2475
|
||
15 N :dzz -4.7661 -1.0819 -0.0000 1.4353 9.1991
|
||
16 N :dxx -0.6741 -14.7758 1.3578 2.0724 -2.6778
|
||
17 N :dyy -0.6741 -14.7758 -1.3578 2.0724 -2.6778
|
||
18 N :dzz -6.6438 -14.6446 -0.0000 -0.5173 2.4844
|
||
19 N :fxxz -0.1340 0.1429 -0.1360 0.2813 0.3792
|
||
20 N :fyyz -0.1340 0.1429 0.1360 0.2813 0.3792
|
||
21 N :fzzz -0.0190 -0.0142 -0.0000 0.0236 0.0406
|
||
22 N :fxxz -1.0566 -7.6941 -1.1076 3.4758 -0.0999
|
||
23 N :fyyz -1.0566 -7.6941 1.1076 3.4758 -0.0999
|
||
24 N :fzzz -0.8267 -7.4480 -0.0000 0.5706 -1.1779
|
||
25 N :g500 -0.0230 0.1367 -0.0051 0.0630 0.1054
|
||
26 N :g500 -0.0460 0.2734 0.0000 0.1259 0.2108
|
||
27 N :g500 0.1594 -0.1217 0.1002 0.0485 -0.3155
|
||
28 N :g500 -0.0230 0.1367 0.0051 0.0630 0.1054
|
||
29 N :g500 0.1594 -0.1217 -0.1002 0.0485 -0.3155
|
||
30 N :g500 0.2047 -0.2300 -0.0000 0.2005 -0.4035
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :px 0.1189 -0.5150 0.5482 -0.8805 0.0000 0.6502 0.6357
|
||
2 N :px 0.9354 1.5914 1.3055 -6.0609 -0.0000 -8.2900 -13.0617
|
||
3 N :px 3.9553 8.6537 30.9479 67.6245 -0.0000 1.0232 76.9408
|
||
4 N :px 4.1936 4.3416 4.2875 2.5014 -0.0000 -2.4624 0.9208
|
||
5 N :dxz 0.0193 0.0004 0.0316 -0.1135 -0.0000 -0.0628 -0.3012
|
||
6 N :dxz -1.1462 -2.1661 -4.1921 -3.0794 0.0000 6.2432 2.9697
|
||
7 N :dxz -1.4991 -3.2608 -7.6896 -10.6650 0.0000 2.4177 -9.8887
|
||
8 N :fxxx -0.0171 -0.0331 -0.0792 -0.1110 -0.0027 0.0643 -0.0522
|
||
9 N :fxyy -0.0171 -0.0331 -0.0792 -0.1110 0.0081 0.0643 -0.0522
|
||
10 N :fxzz 0.0562 0.1035 0.1539 -0.0264 -0.0000 -0.3701 -0.4349
|
||
11 N :fxxx -0.0100 -0.1032 -1.0944 -4.1327 -0.3241 -1.1475 -6.2006
|
||
12 N :fxyy -0.0100 -0.1032 -1.0944 -4.1327 0.9723 -1.1475 -6.2006
|
||
13 N :fxzz 0.1748 0.2764 -0.2405 -3.0683 -0.0000 -2.4891 -4.9495
|
||
14 N :g500 0.0583 0.0968 0.1236 -0.1762 0.0505 -0.4089 -0.5946
|
||
15 N :g500 0.0583 0.0968 0.1236 -0.1762 -0.1515 -0.4089 -0.5946
|
||
16 N :g500 0.0377 0.0598 0.0769 -0.1163 -0.0000 -0.2242 -0.4574
|
||
|
||
Orbital 8 9 10
|
||
1 N :px -1.2046 0.0000 2.1416
|
||
2 N :px -22.8315 -0.0000 -7.2350
|
||
3 N :px 22.5085 -0.0000 -23.1795
|
||
4 N :px -1.4073 -0.0000 -1.5470
|
||
5 N :dxz -0.3300 -0.0000 0.0026
|
||
6 N :dxz 19.3398 0.0000 9.2989
|
||
7 N :dxz 0.1033 0.0000 3.7330
|
||
8 N :fxxx 0.2309 -0.0144 0.1784
|
||
9 N :fxyy 0.2309 0.0433 0.1784
|
||
10 N :fxzz -1.0797 -0.0000 -0.2976
|
||
11 N :fxxx -3.5681 -0.2581 1.3183
|
||
12 N :fxyy -3.5681 0.7743 1.3183
|
||
13 N :fxzz -5.0894 -0.0000 -0.1923
|
||
14 N :g500 -1.1936 0.2564 -0.7681
|
||
15 N :g500 -1.1936 -0.7692 -0.7681
|
||
16 N :g500 -0.7869 -0.0000 -0.1192
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :py 0.1189 0.5150 0.5482 -0.8805 -0.0000 0.6502 0.6357
|
||
2 N :py 0.9354 -1.5914 1.3055 -6.0609 0.0000 -8.2900 -13.0617
|
||
3 N :py 3.9553 -8.6537 30.9479 67.6245 0.0000 1.0232 76.9408
|
||
4 N :py 4.1936 -4.3416 4.2875 2.5014 0.0000 -2.4624 0.9208
|
||
5 N :dyz 0.0193 -0.0004 0.0316 -0.1135 -0.0000 -0.0628 -0.3012
|
||
6 N :dyz -1.1462 2.1661 -4.1921 -3.0794 -0.0000 6.2432 2.9697
|
||
7 N :dyz -1.4991 3.2608 -7.6896 -10.6650 -0.0000 2.4177 -9.8887
|
||
8 N :fxxy -0.0171 0.0331 -0.0792 -0.1110 0.0081 0.0643 -0.0522
|
||
9 N :fyyy -0.0171 0.0331 -0.0792 -0.1110 -0.0027 0.0643 -0.0522
|
||
10 N :fyzz 0.0562 -0.1035 0.1539 -0.0264 0.0000 -0.3701 -0.4349
|
||
11 N :fxxy -0.0100 0.1032 -1.0944 -4.1327 0.9723 -1.1475 -6.2006
|
||
12 N :fyyy -0.0100 0.1032 -1.0944 -4.1327 -0.3241 -1.1475 -6.2006
|
||
13 N :fyzz 0.1748 -0.2764 -0.2405 -3.0683 0.0000 -2.4891 -4.9495
|
||
14 N :g500 0.0583 -0.0968 0.1236 -0.1762 -0.1515 -0.4089 -0.5946
|
||
15 N :g500 0.0583 -0.0968 0.1236 -0.1762 0.0505 -0.4089 -0.5946
|
||
16 N :g500 0.0377 -0.0598 0.0769 -0.1163 0.0000 -0.2242 -0.4574
|
||
|
||
Orbital 8 9 10
|
||
1 N :py -1.2046 -0.0000 2.1416
|
||
2 N :py -22.8315 0.0000 -7.2350
|
||
3 N :py 22.5085 0.0000 -23.1795
|
||
4 N :py -1.4073 0.0000 -1.5470
|
||
5 N :dyz -0.3300 0.0000 0.0026
|
||
6 N :dyz 19.3398 -0.0000 9.2989
|
||
7 N :dyz 0.1033 -0.0000 3.7330
|
||
8 N :fxxy 0.2309 0.0433 0.1784
|
||
9 N :fyyy 0.2309 -0.0144 0.1784
|
||
10 N :fyzz -1.0797 0.0000 -0.2976
|
||
11 N :fxxy -3.5681 0.7743 1.3183
|
||
12 N :fyyy -3.5681 -0.2581 1.3183
|
||
13 N :fyzz -5.0894 0.0000 -0.1923
|
||
14 N :g500 -1.1936 -0.7692 -0.7681
|
||
15 N :g500 -1.1936 0.2564 -0.7681
|
||
16 N :g500 -0.7869 0.0000 -0.1192
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 N :dxy 0.0504 0.0400 0.1842 -0.0913 0.0000 0.0141 1.1677
|
||
2 N :dxy 0.7502 2.0342 3.8519 6.9443 -0.0000 -0.0867 -21.4855
|
||
3 N :dxy 2.8672 2.7157 1.8348 1.3228 -0.0000 0.9347 -1.0930
|
||
4 N :fxyz -0.0975 -0.2721 -0.3927 -0.7960 0.0000 -0.8665 3.5767
|
||
5 N :fxyz -0.8286 -2.2153 -2.5168 -2.1349 0.0000 -1.3833 3.4319
|
||
6 N :g500 0.0046 -0.0101 0.0496 -0.4070 0.2858 0.3675 1.5546
|
||
7 N :g500 0.0046 -0.0101 0.0496 -0.4070 -0.2858 0.3675 1.5546
|
||
8 N :g500 0.0894 0.2004 0.2899 0.5835 -0.0000 0.6615 0.2784
|
||
|
||
Orbital 8
|
||
1 N :dxy -5.1943
|
||
2 N :dxy 28.1049
|
||
3 N :dxy -0.0867
|
||
4 N :fxyz -0.3065
|
||
5 N :fxyz -2.3131
|
||
6 N :g500 -2.5819
|
||
7 N :g500 -2.5819
|
||
8 N :g500 -2.2602
|
||
|
||
Total CPU time used in SIRIUS : 0.66 seconds
|
||
Total wall time used in SIRIUS : 0.34 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 20:04:58 2020
|
||
Host name : nazare053.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -104.9852601633846234
|
||
Iter. 1: Coupled cluster CC2 energy : -104.9852548093877118
|
||
Iter. 2: Coupled cluster CC2 energy : -104.9864878584746322
|
||
Iter. 3: Coupled cluster CC2 energy : -104.9865914352379548
|
||
Iter. 4: Coupled cluster CC2 energy : -104.9865593314605974
|
||
Iter. 5: Coupled cluster CC2 energy : -104.9865577907285399
|
||
Iter. 6: Coupled cluster CC2 energy : -104.9865599418073856
|
||
Iter. 7: Coupled cluster CC2 energy : -104.9865599291067184
|
||
Iter. 8: Coupled cluster CC2 energy : -104.9865598522925438
|
||
Iter. 9: Coupled cluster CC2 energy : -104.9865598609177795
|
||
|
||
CC2 energy converged to within 0.10D-07 is -104.986559860918
|
||
Final 2-norm of the CC vector function: 6.32777781D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -104.5582614670
|
||
|
||
Total MP2 energy: -104.9852601634
|
||
|
||
Total CC2 energy: -104.9865598609
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5430986813 14.7784668803
|
||
2 0.5678252753 15.4513117299
|
||
3 0.6626503290 18.0316326989
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -104.443461179635733
|
||
@@ 1 2 -104.418734585632578
|
||
@@ 1 3 -104.323909531933282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9660 %
|
||
|
||
Double Excitation Contribution : 4.0340 %
|
||
|
||
||T1||/||T2|| : 4.8774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.949075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.082554 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.049331 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.195924
|
||
|
||
Printed all double excitations greater than 0.040170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8713 %
|
||
|
||
Double Excitation Contribution : 3.1287 %
|
||
|
||
||T1||/||T2|| : 5.5644
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.959311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.082403 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.064443 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.045530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.196846
|
||
|
||
Printed all double excitations greater than 0.035376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1817 %
|
||
|
||
Double Excitation Contribution : 4.8183 %
|
||
|
||
||T1||/||T2|| : 4.4446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.944237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.102070 |
|
||
| 1 1 1 1 | 4 2 3 3 | 58 56 | 1709 | 0.047668 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.064643 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.195122
|
||
|
||
Printed all double excitations greater than 0.043901
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4780432990 13.0082198788
|
||
2 0.5524282796 15.0323381641
|
||
3 0.6501798042 17.6922924584
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -104.508516561893103
|
||
@@ 1 2 -104.434131581338107
|
||
@@ 1 3 -104.336380056691198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2340 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2605 % / 0.5055 %
|
||
|
||
||T1||/||T2|| : 11.3823
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.822407 |
|
||
| 5 5 | 1 2 | 140 | | -0.527435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.018053 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.020998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.017504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7720 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3301 % / 0.8979 %
|
||
|
||
||T1||/||T2|| : 8.9684
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.520519 |
|
||
| 1 1 | 2 3 | 56 | | -0.262151 |
|
||
| 5 5 | 1 2 | 140 | | 0.796345 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.044183 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
|
||
Printed all single excitations greater than 0.198768
|
||
|
||
|
||
Printed all double excitations greater than 0.022163
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.6923 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5487 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3873 % / 1.0640 %
|
||
|
||
||T1||/||T2|| : 8.2404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.944595 |
|
||
| 5 5 | 1 2 | 140 | | 0.241249 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039804 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.035554 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198543
|
||
|
||
|
||
Printed all double excitations greater than 0.024094
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 98
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5235881684 14.2475588188
|
||
2 0.6046053128 16.4521474624
|
||
3 0.9763003109 26.5664828639
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -104.462971692494378
|
||
@@ 2 2 -104.381954548103081
|
||
@@ 2 3 -104.010259550027456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5179 %
|
||
|
||
Double Excitation Contribution : 4.4821 %
|
||
|
||
||T1||/||T2|| : 4.6164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.964453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.100532 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.059749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195466
|
||
|
||
Printed all double excitations greater than 0.042342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9237 %
|
||
|
||
Double Excitation Contribution : 3.0763 %
|
||
|
||
||T1||/||T2|| : 5.6131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.968576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.060233 |
|
||
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.044099 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.062811 |
|
||
| 5 5 2 1 | 6 21 1 2 | 54 49 | 32070 | -0.035584 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.043751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.196900
|
||
|
||
Printed all double excitations greater than 0.035079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1989 %
|
||
|
||
Double Excitation Contribution : 2.8011 %
|
||
|
||
||T1||/||T2|| : 5.8907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 2 2 | 98 | | 0.957389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.053320 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.041326 |
|
||
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.042794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.197179
|
||
|
||
Printed all double excitations greater than 0.033473
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 98
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5054022299 13.7526942587
|
||
2 0.5633208219 15.3287393181
|
||
3 0.8993255430 24.4718928797
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -104.481157631006781
|
||
@@ 2 2 -104.423239039020970
|
||
@@ 2 3 -104.087234317945018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2823 % / 0.8215 %
|
||
|
||
||T1||/||T2|| : 9.4652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.892081 |
|
||
| 6 5 | 1 2 | 97 | | 0.406324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033410 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.025493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.021013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2483 % / 0.7018 %
|
||
|
||
||T1||/||T2|| : 10.2103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.405954 |
|
||
| 6 5 | 1 2 | 97 | | 0.863381 |
|
||
| 6 5 | 2 2 | 98 | | -0.268831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.030213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1955 % / 0.5937 %
|
||
|
||
||T1||/||T2|| : 11.2126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.286603 |
|
||
| 6 5 | 2 2 | 98 | | 0.931157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.026613 |
|
||
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.018090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.199209
|
||
|
||
|
||
Printed all double excitations greater than 0.017767
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 98
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5235881682 14.2475588122
|
||
2 0.6046053128 16.4521474613
|
||
3 0.9763003109 26.5664828633
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -104.462971692736389
|
||
@@ 3 2 -104.381954548142943
|
||
@@ 3 3 -104.010259550049454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5179 %
|
||
|
||
Double Excitation Contribution : 4.4821 %
|
||
|
||
||T1||/||T2|| : 4.6164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.964453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.100532 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.059749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195466
|
||
|
||
Printed all double excitations greater than 0.042342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9237 %
|
||
|
||
Double Excitation Contribution : 3.0763 %
|
||
|
||
||T1||/||T2|| : 5.6131
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.968576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.060233 |
|
||
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.044099 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.062811 |
|
||
| 5 5 3 1 | 14 21 1 2 | 70 49 | 32086 | 0.035584 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.043751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
Printed all single excitations greater than 0.196900
|
||
|
||
Printed all double excitations greater than 0.035079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5665 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1989 %
|
||
|
||
Double Excitation Contribution : 2.8011 %
|
||
|
||
||T1||/||T2|| : 5.8907
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 2 2 | 98 | | 0.957389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | -0.053320 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.041326 |
|
||
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | 0.042794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9607
|
||
|
||
Printed all single excitations greater than 0.197179
|
||
|
||
Printed all double excitations greater than 0.033473
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 97
|
||
Start vector guessed from diagonal
|
||
... selected element no. 98
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5054022299 13.7526942571
|
||
2 0.5633208218 15.3287393163
|
||
3 0.8993255429 24.4718928788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -104.481157631064661
|
||
@@ 3 2 -104.423239039085601
|
||
@@ 3 3 -104.087234317976041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7527 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8961 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2823 % / 0.8215 %
|
||
|
||
||T1||/||T2|| : 9.4652
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.892081 |
|
||
| 7 5 | 1 2 | 97 | | 0.406324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033410 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.025493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198893
|
||
|
||
|
||
Printed all double excitations greater than 0.021013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3287 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2483 % / 0.7018 %
|
||
|
||
||T1||/||T2|| : 10.2103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.405954 |
|
||
| 7 5 | 1 2 | 97 | | 0.863381 |
|
||
| 7 5 | 2 2 | 98 | | 0.268831 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.030213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199048
|
||
|
||
|
||
Printed all double excitations greater than 0.019495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4719 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1955 % / 0.5937 %
|
||
|
||
||T1||/||T2|| : 11.2126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | -0.286603 |
|
||
| 7 5 | 2 2 | 98 | | 0.931157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.026613 |
|
||
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.018090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.199209
|
||
|
||
|
||
Printed all double excitations greater than 0.017767
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9297034432 25.2985175934
|
||
2 1.0423148891 28.3628309160
|
||
3 1.0468685961 28.4867435850
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -104.056856417750197
|
||
@@ 4 2 -103.944244971783064
|
||
@@ 4 3 -103.939691264849500
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3404 %
|
||
|
||
Double Excitation Contribution : 3.6596 %
|
||
|
||
||T1||/||T2|| : 5.1308
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.974872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.069665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.196306
|
||
|
||
Printed all double excitations greater than 0.038260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3628 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9149 %
|
||
|
||
Double Excitation Contribution : 4.0851 %
|
||
|
||
||T1||/||T2|| : 4.8455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.687887 |
|
||
| 3 2 | 1 1 | 25 | | 0.687887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.054952 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.041605 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.041605 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.054952 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9777
|
||
|
||
Printed all single excitations greater than 0.195872
|
||
|
||
Printed all double excitations greater than 0.040423
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4867 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9690 %
|
||
|
||
Double Excitation Contribution : 4.0310 %
|
||
|
||
||T1||/||T2|| : 4.8793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.688585 |
|
||
| 3 2 | 1 1 | 25 | | -0.688585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.055215 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.041784 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.041784 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.055215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.195928
|
||
|
||
Printed all double excitations greater than 0.040155
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9239280425 25.1413609479
|
||
2 1.0362056480 28.1965900093
|
||
3 1.0476311905 28.5074948343
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -104.062631818377909
|
||
@@ 4 2 -103.950354212880399
|
||
@@ 4 3 -103.938928670445833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9316 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2657 % / 0.8026 %
|
||
|
||
||T1||/||T2|| : 9.6229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.984988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.030911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198929
|
||
|
||
|
||
Printed all double excitations greater than 0.020672
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1966 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4954 % / 0.9688 %
|
||
|
||
||T1||/||T2|| : 8.2033
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.693889 |
|
||
| 3 2 | 1 1 | 25 | | 0.693889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.027571 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.027571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.198530
|
||
|
||
|
||
Printed all double excitations greater than 0.024201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4533 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5167 % / 1.0301 %
|
||
|
||
||T1||/||T2|| : 7.9783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.697527 |
|
||
| 3 2 | 1 1 | 25 | | -0.697527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.027989 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.027989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.024874
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.144
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.145
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5255126022 14.2999253251
|
||
2 0.5548551648 15.0983770693
|
||
3 0.6618102479 18.0087729302
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -104.461047258737281
|
||
@@ 5 2 -104.431704696153176
|
||
@@ 5 3 -104.324749612999597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3486 %
|
||
|
||
Double Excitation Contribution : 3.6514 %
|
||
|
||
||T1||/||T2|| : 5.1368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.837432 |
|
||
| 5 1 | 1 3 | 57 | | -0.497871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.068640 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.051421 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.061754 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.083038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.196315
|
||
|
||
Printed all double excitations greater than 0.038217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5198 %
|
||
|
||
Double Excitation Contribution : 4.4802 %
|
||
|
||
||T1||/||T2|| : 4.6174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.497764 |
|
||
| 1 5 | 2 2 | 145 | | -0.227821 |
|
||
| 5 1 | 1 3 | 57 | | 0.801889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.067104 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.081866 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.050550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.195468
|
||
|
||
Printed all double excitations greater than 0.042333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0088 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7223 %
|
||
|
||
Double Excitation Contribution : 3.2777 %
|
||
|
||
||T1||/||T2|| : 5.4322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.952939 |
|
||
| 5 1 | 1 3 | 57 | | 0.197195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.076916 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.043569 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.064608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.196695
|
||
|
||
Printed all double excitations greater than 0.036209
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.144
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no.145
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4797294818 13.0541032460
|
||
2 0.5543553604 15.0847767007
|
||
3 0.6515138161 17.7285927670
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -104.506830379123485
|
||
@@ 5 2 -104.432204500516320
|
||
@@ 5 3 -104.335046044855616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1578 % / 0.4471 %
|
||
|
||
||T1||/||T2|| : 12.8187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.826613 |
|
||
| 5 1 | 1 3 | 57 | | -0.523812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 13 2 1 2 | 13 29 | (-) 4773 | 0.003296 |
|
||
| 5 1 1 1 | 14 2 1 2 | 14 29 | (-) 4774 | -0.003798 |
|
||
| 5 1 1 1 | 2 2 3 2 | 58 29 | (+) 4818 | 0.003239 |
|
||
| 5 1 1 1 | 2 2 2 3 | 30 56 | (+) 9380 | 0.004864 |
|
||
| 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.004494 |
|
||
| 5 1 1 1 | 5 2 2 3 | 33 56 | (-) 9383 | -0.003312 |
|
||
| 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.005522 |
|
||
| 5 1 1 1 | 6 2 2 3 | 34 56 | (-) 9384 | 0.005579 |
|
||
| 5 1 1 1 | 9 2 2 3 | 37 56 | (-) 9387 | -0.004017 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.013028 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.006792 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.012651 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.005278 |
|
||
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.006640 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.009501 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.005181 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007220 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006007 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007549 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004791 |
|
||
| 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.004386 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009501 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007549 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004791 |
|
||
| 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.004386 |
|
||
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.006301 |
|
||
| 1 1 5 1 | 1 1 2 2 | 144 28 | (-) 4734 | -0.004644 |
|
||
| 1 1 5 1 | 3 1 2 2 | 146 28 | (-) 4736 | 0.003412 |
|
||
| 1 1 5 1 | 25 1 2 2 | 168 28 | (-) 4758 | 0.003296 |
|
||
| 1 1 5 1 | 26 1 2 2 | 169 28 | (-) 4759 | -0.003798 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.010451 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (+) 9493 | 0.004854 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.009459 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006059 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.009504 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.007578 |
|
||
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | 0.003659 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005094 |
|
||
| 1 1 5 1 | 23 3 1 3 | 139 57 | (-) 9659 | 0.003341 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | 0.004049 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.003236 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004723 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003459 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (+) 14223 | -0.003323 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.006216 |
|
||
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | 0.004501 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (+) 14083 | 0.003272 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.005643 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.007246 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.010818 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.005780 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.007184 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (+) 14584 | -0.003199 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.003933 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (+) 16895 | 0.003323 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.006216 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004723 |
|
||
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | 0.004501 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003459 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (+) 16755 | 0.003272 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.005643 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.007246 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.010818 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.005780 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.007184 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (+) 17256 | -0.003199 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.003933 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.007815 |
|
||
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.004335 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.004299 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.009754 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.011572 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.008379 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.009379 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.005621 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006620 |
|
||
| 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | 0.003164 |
|
||
| 6 5 2 5 | 13 6 1 2 | 97 145 | (-) 24577 | 0.003466 |
|
||
| 7 5 3 5 | 10 2 1 2 | 110 141 | (-) 23910 | -0.003311 |
|
||
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.004781 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.005522 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.009320 |
|
||
| 1 5 5 5 | 23 2 1 2 | 139 141 | (-) 23939 | -0.006703 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.007941 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.007815 |
|
||
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.004335 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.004299 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.006328 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.004029 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009353 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.010675 |
|
||
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005909 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.004349 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (+) 33864 | -0.003342 |
|
||
| 6 1 1 2 | 3 4 1 1 | 3 49 | (+) 33865 | 0.003250 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.009210 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.007432 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.004010 |
|
||
| 5 1 2 2 | 6 3 1 1 | 54 48 | (+) 33802 | 0.003558 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.004958 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.005766 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.004551 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.007493 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006210 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.003450 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | 0.003450 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.004349 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.009210 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.007432 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.004010 |
|
||
| 7 1 1 3 | 6 3 3 1 | 38 56 | (+) 47466 | 0.003558 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (+) 47528 | 0.003342 |
|
||
| 3 1 5 3 | 2 3 2 1 | 101 56 | (+) 47529 | 0.003250 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.004958 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.005766 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.004551 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | 0.003450 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.007493 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006210 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.003450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199394
|
||
|
||
|
||
Printed all double excitations greater than 0.003111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3717 % / 1.0631 %
|
||
|
||
||T1||/||T2|| : 8.2883
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.532822 |
|
||
| 1 5 | 2 2 | 145 | | -0.256110 |
|
||
| 5 1 | 1 3 | 57 | | 0.788983 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.044114 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.029282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9873
|
||
|
||
|
||
Printed all single excitations greater than 0.198560
|
||
|
||
|
||
Printed all double excitations greater than 0.023957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2373 % / 0.7439 %
|
||
|
||
||T1||/||T2|| : 10.0455
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.952811 |
|
||
| 5 1 | 1 3 | 57 | | 0.229917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.036002 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019811
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5183136744 14.1040325351
|
||
2 0.5825930808 15.8531641606
|
||
3 0.9273681963 25.2349722927
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -104.468246186527011
|
||
@@ 6 2 -104.403966780084517
|
||
@@ 6 3 -104.059191664651635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9124 %
|
||
|
||
Double Excitation Contribution : 3.0876 %
|
||
|
||
||T1||/||T2|| : 5.6025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.940192 |
|
||
| 6 1 | 1 3 | 33 | | 0.275282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049935 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.050686 |
|
||
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.037499 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.064397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196888
|
||
|
||
Printed all double excitations greater than 0.035143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8095 %
|
||
|
||
Double Excitation Contribution : 4.1905 %
|
||
|
||
||T1||/||T2|| : 4.7816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.279828 |
|
||
| 6 1 | 1 3 | 33 | | 0.908765 |
|
||
| 6 1 | 2 3 | 34 | | -0.211994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.085434 |
|
||
| 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.042812 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.054045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195765
|
||
|
||
Printed all double excitations greater than 0.040941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4466 %
|
||
|
||
Double Excitation Contribution : 3.5534 %
|
||
|
||
||T1||/||T2|| : 5.2098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.207318 |
|
||
| 6 1 | 2 3 | 34 | | 0.936347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.059125 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.042551 |
|
||
| 2 1 5 1 | 10 22 1 2 | 94 49 | 24606 | -0.043878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.196414
|
||
|
||
Printed all double excitations greater than 0.037701
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5093924271 13.8612730482
|
||
2 0.5667944322 15.4232610625
|
||
3 0.8944921109 24.3403685022
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -104.477167433789859
|
||
@@ 6 2 -104.419765428722414
|
||
@@ 6 3 -104.092067750029074
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1800 % / 0.5890 %
|
||
|
||
||T1||/||T2|| : 11.3592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.891627 |
|
||
| 6 1 | 1 3 | 33 | | 0.415179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.020869 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.027875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199229
|
||
|
||
|
||
Printed all double excitations greater than 0.017539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3239 % / 0.9268 %
|
||
|
||
||T1||/||T2|| : 8.8857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.428625 |
|
||
| 6 1 | 1 3 | 33 | | 0.849367 |
|
||
| 6 1 | 2 3 | 34 | | -0.269654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.033312 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.025666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198745
|
||
|
||
|
||
Printed all double excitations greater than 0.022367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3031 % / 0.8855 %
|
||
|
||
||T1||/||T2|| : 9.1177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.284352 |
|
||
| 6 1 | 2 3 | 34 | | 0.927797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.025510 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.023988 |
|
||
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.027642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.021805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5183136743 14.1040325328
|
||
2 0.5825930807 15.8531641576
|
||
3 0.9273681962 25.2349722897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -104.468246186611168
|
||
@@ 7 2 -104.403966780195830
|
||
@@ 7 3 -104.059191664763304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9124 %
|
||
|
||
Double Excitation Contribution : 3.0876 %
|
||
|
||
||T1||/||T2|| : 5.6025
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.940192 |
|
||
| 7 1 | 1 3 | 33 | | 0.275282 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049935 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.050686 |
|
||
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.037499 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.064397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196888
|
||
|
||
Printed all double excitations greater than 0.035143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8095 %
|
||
|
||
Double Excitation Contribution : 4.1905 %
|
||
|
||
||T1||/||T2|| : 4.7816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.279828 |
|
||
| 7 1 | 1 3 | 33 | | 0.908765 |
|
||
| 7 1 | 2 3 | 34 | | 0.211994 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.085434 |
|
||
| 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.042812 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.054045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.195765
|
||
|
||
Printed all double excitations greater than 0.040941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4466 %
|
||
|
||
Double Excitation Contribution : 3.5534 %
|
||
|
||
||T1||/||T2|| : 5.2098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | -0.207318 |
|
||
| 7 1 | 2 3 | 34 | | 0.936347 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.059125 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.042551 |
|
||
| 3 1 5 1 | 10 22 1 2 | 94 49 | 32586 | -0.043878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
Printed all single excitations greater than 0.196414
|
||
|
||
Printed all double excitations greater than 0.037701
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.100
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5093924271 13.8612730469
|
||
2 0.5667944321 15.4232610608
|
||
3 0.8944921108 24.3403685009
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -104.477167433839284
|
||
@@ 7 2 -104.419765428786604
|
||
@@ 7 3 -104.092067750076396
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1800 % / 0.5890 %
|
||
|
||
||T1||/||T2|| : 11.3592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.891627 |
|
||
| 7 1 | 1 3 | 33 | | 0.415179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.020869 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.027875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199229
|
||
|
||
|
||
Printed all double excitations greater than 0.017539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7493 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3239 % / 0.9268 %
|
||
|
||
||T1||/||T2|| : 8.8857
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.428625 |
|
||
| 7 1 | 1 3 | 33 | | 0.849367 |
|
||
| 7 1 | 2 3 | 34 | | 0.269654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.033312 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.025666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9898
|
||
|
||
|
||
Printed all single excitations greater than 0.198745
|
||
|
||
|
||
Printed all double excitations greater than 0.022367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8114 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3031 % / 0.8855 %
|
||
|
||
||T1||/||T2|| : 9.1177
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | -0.284352 |
|
||
| 7 1 | 2 3 | 34 | | 0.927797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.025510 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.023988 |
|
||
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.027642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
|
||
Printed all single excitations greater than 0.198808
|
||
|
||
|
||
Printed all double excitations greater than 0.021805
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 65
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9374725816 25.5099266035
|
||
2 1.0962516884 29.8305258847
|
||
3 1.0982111943 29.8838467505
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -104.049087279343794
|
||
@@ 8 2 -103.890308172488531
|
||
@@ 8 3 -103.888348666665763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.5099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4650 %
|
||
|
||
Double Excitation Contribution : 2.5350 %
|
||
|
||
||T1||/||T2|| : 6.2007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.984146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 2 | 17 12 1 1 | 17 36 | 5967 | -0.031991 |
|
||
| 1 2 5 3 | 1 3 1 1 | 117 42 | 7087 | 0.031991 |
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.038062 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.044630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197449
|
||
|
||
Printed all double excitations greater than 0.031843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0125 %
|
||
|
||
Double Excitation Contribution : 3.9875 %
|
||
|
||
||T1||/||T2|| : 4.9070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.668642 |
|
||
| 7 2 | 1 1 | 25 | | 0.668642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.050969 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
Printed all single excitations greater than 0.195972
|
||
|
||
Printed all double excitations greater than 0.039938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1705 %
|
||
|
||
Double Excitation Contribution : 3.8295 %
|
||
|
||
||T1||/||T2|| : 5.0113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.667161 |
|
||
| 7 2 | 1 1 | 25 | | -0.667160 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.050727 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.039698 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.050727 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.039698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.196133
|
||
|
||
Printed all double excitations greater than 0.039138
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 65
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 41
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9235186896 25.1302218869
|
||
2 1.0866162089 29.5683311500
|
||
3 1.0989258409 29.9032932751
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -104.063041171351756
|
||
@@ 8 2 -103.899943651987812
|
||
@@ 8 3 -103.887634020015142
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1423 % / 0.5132 %
|
||
|
||
||T1||/||T2|| : 12.3109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.986592 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.021803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
|
||
Printed all single excitations greater than 0.199343
|
||
|
||
|
||
Printed all double excitations greater than 0.016192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5683 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6518 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4525 % / 0.8958 %
|
||
|
||
||T1||/||T2|| : 8.5540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.663535 |
|
||
| 6 3 | 2 1 | 42 | | -0.211158 |
|
||
| 7 2 | 1 1 | 25 | | 0.663535 |
|
||
| 7 2 | 2 1 | 26 | | 0.211158 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.024685 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.024685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5003 % / 0.9966 %
|
||
|
||
||T1||/||T2|| : 8.1119
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.675327 |
|
||
| 7 2 | 1 1 | 25 | | -0.675327 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.025692 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.025692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.198497
|
||
|
||
|
||
Printed all double excitations greater than 0.024470
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -104.9865598609177795
|
||
Iter. 1: Coupled cluster CCSD energy : -104.9928343418333725
|
||
Iter. 2: Coupled cluster CCSD energy : -104.9965057180255883
|
||
Iter. 3: Coupled cluster CCSD energy : -104.9965890076011021
|
||
Iter. 4: Coupled cluster CCSD energy : -104.9965344157345299
|
||
Iter. 5: Coupled cluster CCSD energy : -104.9965409101298235
|
||
Iter. 6: Coupled cluster CCSD energy : -104.9965425334992375
|
||
Iter. 7: Coupled cluster CCSD energy : -104.9965423712513513
|
||
Iter. 8: Coupled cluster CCSD energy : -104.9965423882828333
|
||
Iter. 9: Coupled cluster CCSD energy : -104.9965424123037820
|
||
Iter. 10: Coupled cluster CCSD energy : -104.9965424129917295
|
||
|
||
CCSD energy converged to within 0.10D-07 is -104.996542412992
|
||
Final 2-norm of the CC vector function: 2.74000419D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -104.5582614670
|
||
|
||
Total RSTAR energy: -104.9865598609
|
||
|
||
Total CCSD energy: -104.9965424130
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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 0.5486432192 14.9293414311
|
||
2 0.5696243368 15.5002666847
|
||
3 0.6694352598 18.2162600588
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -104.447899193819083
|
||
@@ 1 2 -104.426918076165819
|
||
@@ 1 3 -104.327107153165514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8144 %
|
||
|
||
Double Excitation Contribution : 4.1856 %
|
||
|
||
||T1||/||T2|| : 4.7845
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.948677 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.081106 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.042538 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.052395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.195770
|
||
|
||
Printed all double excitations greater than 0.040918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3945 %
|
||
|
||
Double Excitation Contribution : 3.6055 %
|
||
|
||
||T1||/||T2|| : 5.1706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.958010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.086332 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.067177 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.047627 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9654
|
||
|
||
Printed all single excitations greater than 0.196361
|
||
|
||
Printed all double excitations greater than 0.037976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2062 %
|
||
|
||
Double Excitation Contribution : 4.7938 %
|
||
|
||
||T1||/||T2|| : 4.4565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.941697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.098859 |
|
||
| 1 1 1 1 | 4 2 3 3 | 58 56 | 1709 | 0.053383 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.062097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.195147
|
||
|
||
Printed all double excitations greater than 0.043789
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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 0.4788759664 13.0308779102
|
||
2 0.5561023963 15.1323159647
|
||
3 0.6548691819 17.8198969152
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -104.517666446606853
|
||
@@ 1 2 -104.440440016733689
|
||
@@ 1 3 -104.341673231118378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2584 % / 0.5318 %
|
||
|
||
||T1||/||T2|| : 11.2051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.812095 |
|
||
| 5 5 | 1 2 | 140 | | -0.541001 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.025698 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.199208
|
||
|
||
|
||
Printed all double excitations greater than 0.017778
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2803 % / 0.9784 %
|
||
|
||
||T1||/||T2|| : 8.8569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.537306 |
|
||
| 1 1 | 2 3 | 56 | | -0.272972 |
|
||
| 5 5 | 1 2 | 140 | | 0.781379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.046084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9879
|
||
|
||
|
||
Printed all single excitations greater than 0.198737
|
||
|
||
|
||
Printed all double excitations greater than 0.022439
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3157 % / 1.0860 %
|
||
|
||
||T1||/||T2|| : 8.3871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.940523 |
|
||
| 5 5 | 1 2 | 140 | | 0.252045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037939 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.037082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
|
||
Printed all single excitations greater than 0.198593
|
||
|
||
|
||
Printed all double excitations greater than 0.023678
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.5270640598 14.3421426336
|
||
2 0.6052273346 16.4690735357
|
||
3 0.9744476968 26.5160706714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -104.469478353224432
|
||
@@ 2 2 -104.391315078408567
|
||
@@ 2 3 -104.022094716144551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3612 %
|
||
|
||
Double Excitation Contribution : 4.6388 %
|
||
|
||
||T1||/||T2|| : 4.5340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.961577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.097990 |
|
||
| 2 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.044288 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.062091 |
|
||
| 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.043695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195306
|
||
|
||
Printed all double excitations greater than 0.043076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3643 %
|
||
|
||
Double Excitation Contribution : 3.6357 %
|
||
|
||
||T1||/||T2|| : 5.1483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.963112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.065759 |
|
||
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.049068 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.066543 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.045126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.196331
|
||
|
||
Printed all double excitations greater than 0.038135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1517 %
|
||
|
||
Double Excitation Contribution : 3.8483 %
|
||
|
||
||T1||/||T2|| : 4.9986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 2 2 | 98 | | 0.951533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.073602 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.039856 |
|
||
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.051843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.196114
|
||
|
||
Printed all double excitations greater than 0.039234
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.5059434942 13.7674228104
|
||
2 0.5649610934 15.3733733759
|
||
3 0.8983518652 24.4453977591
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -104.490598918748745
|
||
@@ 2 2 -104.431581319602799
|
||
@@ 2 3 -104.098190547813047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.9073 %
|
||
|
||
||T1||/||T2|| : 9.2708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.880665 |
|
||
| 6 5 | 1 2 | 97 | | 0.427359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033986 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198847
|
||
|
||
|
||
Printed all double excitations greater than 0.021449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2223 % / 0.8122 %
|
||
|
||
||T1||/||T2|| : 9.7806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.431838 |
|
||
| 6 5 | 1 2 | 97 | | 0.849829 |
|
||
| 6 5 | 2 2 | 98 | | -0.269581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.033169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198963
|
||
|
||
|
||
Printed all double excitations greater than 0.020343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1985 % / 0.8009 %
|
||
|
||
||T1||/||T2|| : 9.9530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.291293 |
|
||
| 6 5 | 2 2 | 98 | | 0.928441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.020864 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.032972 |
|
||
| 6 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.021962 |
|
||
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.029503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198998
|
||
|
||
|
||
Printed all double excitations greater than 0.019994
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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 0.5270640598 14.3421426351
|
||
2 0.6052273346 16.4690735362
|
||
3 0.9744476969 26.5160706716
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -104.469478353169464
|
||
@@ 3 2 -104.391315078389070
|
||
@@ 3 3 -104.022094716136365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3612 %
|
||
|
||
Double Excitation Contribution : 4.6388 %
|
||
|
||
||T1||/||T2|| : 4.5340
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.961577 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.097990 |
|
||
| 3 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.044288 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.062091 |
|
||
| 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.043695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.195306
|
||
|
||
Printed all double excitations greater than 0.043076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3643 %
|
||
|
||
Double Excitation Contribution : 3.6357 %
|
||
|
||
||T1||/||T2|| : 5.1483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.963112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.065759 |
|
||
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.049068 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.066543 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.045126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.196331
|
||
|
||
Printed all double excitations greater than 0.038135
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1517 %
|
||
|
||
Double Excitation Contribution : 3.8483 %
|
||
|
||
||T1||/||T2|| : 4.9986
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 2 2 | 98 | | 0.951533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | -0.073602 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.039856 |
|
||
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | 0.051843 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.196114
|
||
|
||
Printed all double excitations greater than 0.039234
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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 0.5059434943 13.7674228116
|
||
2 0.5649610934 15.3733733773
|
||
3 0.8983518652 24.4453977595
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -104.490598918704436
|
||
@@ 3 2 -104.431581319550318
|
||
@@ 3 3 -104.098190547798779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2428 % / 0.9073 %
|
||
|
||
||T1||/||T2|| : 9.2708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.880665 |
|
||
| 7 5 | 1 2 | 97 | | 0.427359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.033986 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.027222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198847
|
||
|
||
|
||
Printed all double excitations greater than 0.021449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9654 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2223 % / 0.8122 %
|
||
|
||
||T1||/||T2|| : 9.7806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.431838 |
|
||
| 7 5 | 1 2 | 97 | | 0.849829 |
|
||
| 7 5 | 2 2 | 98 | | 0.269581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.033169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9912
|
||
|
||
|
||
Printed all single excitations greater than 0.198963
|
||
|
||
|
||
Printed all double excitations greater than 0.020343
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0006 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1985 % / 0.8009 %
|
||
|
||
||T1||/||T2|| : 9.9530
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | -0.291293 |
|
||
| 7 5 | 2 2 | 98 | | 0.928441 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | 0.020864 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.032972 |
|
||
| 7 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.021962 |
|
||
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.029503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198998
|
||
|
||
|
||
Printed all double excitations greater than 0.019994
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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 0.9258323460 25.1931796809
|
||
2 1.0458233104 28.4582999150
|
||
3 1.0498944250 28.5690805796
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -104.070710066995233
|
||
@@ 4 2 -103.950719102591592
|
||
@@ 4 3 -103.946647987955515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4781 %
|
||
|
||
Double Excitation Contribution : 4.5219 %
|
||
|
||
||T1||/||T2|| : 4.5951
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.970762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.044998 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.077993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.195426
|
||
|
||
Printed all double excitations greater than 0.042529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4583 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6273 %
|
||
|
||
Double Excitation Contribution : 4.3727 %
|
||
|
||
||T1||/||T2|| : 4.6764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.686221 |
|
||
| 3 2 | 1 1 | 25 | | 0.686221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.049360 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.041969 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.041969 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.049360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
Printed all single excitations greater than 0.195578
|
||
|
||
Printed all double excitations greater than 0.041822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5691 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5945 %
|
||
|
||
Double Excitation Contribution : 4.4055 %
|
||
|
||
||T1||/||T2|| : 4.6582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.686500 |
|
||
| 3 2 | 1 1 | 25 | | -0.686500 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.049282 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.042020 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.042020 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.049282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.195545
|
||
|
||
Printed all double excitations greater than 0.041979
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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 0.9199963259 25.0343734950
|
||
2 1.0388439310 28.2683813404
|
||
3 1.0506585260 28.5898728254
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -104.076546087123305
|
||
@@ 4 2 -103.957698482000851
|
||
@@ 4 3 -103.945883886956452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7272 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2582 % / 1.0145 %
|
||
|
||
||T1||/||T2|| : 8.8074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.984255 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.022642 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.034738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.2684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4070 % / 1.0657 %
|
||
|
||
||T1||/||T2|| : 8.1794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.693343 |
|
||
| 3 2 | 1 1 | 25 | | 0.693343 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.025446 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025446 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.198522
|
||
|
||
|
||
Printed all double excitations greater than 0.024271
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.5899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4196 % / 1.1328 %
|
||
|
||
||T1||/||T2|| : 7.9634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.696743 |
|
||
| 3 2 | 1 1 | 25 | | -0.696743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.025337 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.025337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
|
||
Printed all double excitations greater than 0.024919
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5255473185 14.3008700034
|
||
2 0.5610267082 15.2663133090
|
||
3 0.6633849781 18.0516235180
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -104.470995094521939
|
||
@@ 5 2 -104.435515704785885
|
||
@@ 5 3 -104.333157434900471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6446 %
|
||
|
||
Double Excitation Contribution : 4.3554 %
|
||
|
||
||T1||/||T2|| : 4.6862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.855625 |
|
||
| 5 1 | 1 3 | 57 | | -0.457910 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.064470 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.050121 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.072807 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.096241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195596
|
||
|
||
Printed all double excitations greater than 0.041739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3996 %
|
||
|
||
Double Excitation Contribution : 4.6004 %
|
||
|
||
||T1||/||T2|| : 4.5538
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.451204 |
|
||
| 1 5 | 2 2 | 145 | | -0.254583 |
|
||
| 5 1 | 1 3 | 57 | | 0.819901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.068714 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | 9410 | 0.044855 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.079662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195345
|
||
|
||
Printed all double excitations greater than 0.042897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0516 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2367 %
|
||
|
||
Double Excitation Contribution : 3.7633 %
|
||
|
||
||T1||/||T2|| : 5.0569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.942396 |
|
||
| 5 1 | 1 3 | 57 | | 0.227164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.082604 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.042334 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.067893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.196201
|
||
|
||
Printed all double excitations greater than 0.038798
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4799167805 13.0591999028
|
||
2 0.5595100892 15.2250440066
|
||
3 0.6531076065 17.7719620116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -104.516625632497536
|
||
@@ 5 2 -104.437032323789737
|
||
@@ 5 3 -104.343434806465183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3366 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1326 % / 0.5308 %
|
||
|
||
||T1||/||T2|| : 12.2369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.833814 |
|
||
| 5 1 | 1 3 | 57 | | -0.510634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 2 3 | 30 56 | (+) 9380 | 0.004030 |
|
||
| 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.003639 |
|
||
| 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.004827 |
|
||
| 5 1 1 1 | 6 2 2 3 | 34 56 | (-) 9384 | 0.005381 |
|
||
| 5 1 1 1 | 9 2 2 3 | 37 56 | (-) 9387 | -0.003883 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.013501 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.005755 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.012561 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.006621 |
|
||
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.006805 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.008124 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.003916 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007274 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006482 |
|
||
| 5 1 1 1 | 2 11 2 3 | 30 65 | (-) 10910 | 0.003394 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.006606 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004338 |
|
||
| 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.004011 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.008124 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.006606 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004338 |
|
||
| 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.004011 |
|
||
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.004454 |
|
||
| 1 1 5 1 | 1 1 2 2 | 144 28 | (-) 4734 | -0.004013 |
|
||
| 1 1 5 1 | 3 1 2 2 | 146 28 | (-) 4736 | 0.003352 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.011209 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (+) 9493 | 0.004484 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.009885 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.005446 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.010280 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.008279 |
|
||
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | 0.003355 |
|
||
| 1 1 5 1 | 4 2 2 3 | 147 56 | (-) 9497 | -0.003381 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.005798 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | 0.004065 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.003582 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.004844 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003667 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003442 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007091 |
|
||
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | 0.005178 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.006100 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.006840 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.011806 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.005426 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.007845 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004269 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003442 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.007091 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.004844 |
|
||
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | 0.005178 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003667 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.006100 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.006840 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.011806 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.005426 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.007845 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004269 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.007963 |
|
||
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003730 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.004622 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.012711 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.013327 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.009602 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.011110 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.006821 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.006865 |
|
||
| 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | 0.003731 |
|
||
| 6 5 2 5 | 13 6 1 2 | 97 145 | (-) 24577 | 0.003577 |
|
||
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.005168 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.006334 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.013584 |
|
||
| 1 5 5 5 | 23 2 1 2 | 139 141 | (-) 23939 | -0.007232 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.010508 |
|
||
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | 0.004595 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.007963 |
|
||
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003730 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.004622 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.006432 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.005242 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.009334 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.010726 |
|
||
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005501 |
|
||
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004035 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.003984 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.006439 |
|
||
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | 0.003419 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003508 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.007563 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.006192 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003360 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.006488 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.007805 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.005679 |
|
||
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.003737 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.007258 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.005784 |
|
||
| 5 6 2 5 | 20 6 1 2 | 68 102 | (-) 39972 | -0.003273 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.003742 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | 0.003742 |
|
||
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | 0.004035 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.003984 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.006439 |
|
||
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | 0.003419 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.007563 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006192 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003360 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003508 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.006488 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.007805 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.005679 |
|
||
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.003737 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | 0.003742 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.007258 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.005784 |
|
||
| 5 7 3 5 | 20 6 1 2 | 76 102 | (-) 52748 | 0.003273 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.003742 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199336
|
||
|
||
|
||
Printed all double excitations greater than 0.003258
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2250 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2908 % / 1.0965 %
|
||
|
||
||T1||/||T2|| : 8.4310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.514833 |
|
||
| 1 5 | 2 2 | 145 | | -0.287463 |
|
||
| 5 1 | 1 3 | 57 | | 0.789923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.040722 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.028532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198608
|
||
|
||
|
||
Printed all double excitations greater than 0.023557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7720 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9289 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2049 % / 0.8662 %
|
||
|
||
||T1||/||T2|| : 9.6104
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.941834 |
|
||
| 5 1 | 1 3 | 57 | | 0.261322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.020818 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.039915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
|
||
Printed all single excitations greater than 0.198926
|
||
|
||
|
||
Printed all double excitations greater than 0.020699
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5176526605 14.0860454333
|
||
2 0.5868274553 15.9683873503
|
||
3 0.9296990913 25.2983991735
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -104.478889752451664
|
||
@@ 6 2 -104.409714957721221
|
||
@@ 6 3 -104.066843321675577
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2876 %
|
||
|
||
Double Excitation Contribution : 3.7124 %
|
||
|
||
||T1||/||T2|| : 5.0928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.938192 |
|
||
| 6 1 | 1 3 | 33 | | 0.269606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049588 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.040525 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.058535 |
|
||
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.042500 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.069314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196253
|
||
|
||
Printed all double excitations greater than 0.038535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6626 %
|
||
|
||
Double Excitation Contribution : 4.3374 %
|
||
|
||
||T1||/||T2|| : 4.6963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.273425 |
|
||
| 6 1 | 1 3 | 33 | | 0.907057 |
|
||
| 6 1 | 2 3 | 34 | | -0.224875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.084611 |
|
||
| 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.046735 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.053313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195615
|
||
|
||
Printed all double excitations greater than 0.041653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1879 %
|
||
|
||
Double Excitation Contribution : 3.8121 %
|
||
|
||
||T1||/||T2|| : 5.0232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.224242 |
|
||
| 6 1 | 2 3 | 34 | | 0.930563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 2 2 | 14 12 1 1 | 98 57 | 9618 | -0.040457 |
|
||
| 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.046110 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.058740 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.040237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.196151
|
||
|
||
Printed all double excitations greater than 0.039049
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5083219398 13.8321436072
|
||
2 0.5695348492 15.4978316030
|
||
3 0.8959476691 24.3799762562
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -104.488220473158691
|
||
@@ 6 2 -104.427007563776016
|
||
@@ 6 3 -104.100594743882212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1518 % / 0.7449 %
|
||
|
||
||T1||/||T2|| : 10.5125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.895379 |
|
||
| 6 1 | 1 3 | 33 | | 0.405037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.024839 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.033789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2639 % / 0.9973 %
|
||
|
||
||T1||/||T2|| : 8.8483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.416944 |
|
||
| 6 1 | 1 3 | 33 | | 0.850309 |
|
||
| 6 1 | 2 3 | 34 | | -0.284235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.032079 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.026772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2483 % / 1.0309 %
|
||
|
||
||T1||/||T2|| : 8.7849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.301347 |
|
||
| 6 1 | 2 3 | 34 | | 0.921303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.025941 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.029092 |
|
||
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.030521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022620
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5176526606 14.0860454339
|
||
2 0.5868274553 15.9683873509
|
||
3 0.9296990913 25.2983991736
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -104.478889752427719
|
||
@@ 7 2 -104.409714957699620
|
||
@@ 7 3 -104.066843321670362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2876 %
|
||
|
||
Double Excitation Contribution : 3.7124 %
|
||
|
||
||T1||/||T2|| : 5.0928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.938192 |
|
||
| 7 1 | 1 3 | 33 | | 0.269606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.049588 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.040525 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.058535 |
|
||
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.042500 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.069314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196253
|
||
|
||
Printed all double excitations greater than 0.038535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6626 %
|
||
|
||
Double Excitation Contribution : 4.3374 %
|
||
|
||
||T1||/||T2|| : 4.6963
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.273425 |
|
||
| 7 1 | 1 3 | 33 | | 0.907057 |
|
||
| 7 1 | 2 3 | 34 | | 0.224875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.084611 |
|
||
| 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.046735 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.053313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.195615
|
||
|
||
Printed all double excitations greater than 0.041653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1879 %
|
||
|
||
Double Excitation Contribution : 3.8121 %
|
||
|
||
||T1||/||T2|| : 5.0232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | -0.224242 |
|
||
| 7 1 | 2 3 | 34 | | 0.930563 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 3 | 20 15 1 1 | 20 68 | 11410 | 0.040457 |
|
||
| 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.046110 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.058740 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.040237 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9618
|
||
|
||
Printed all single excitations greater than 0.196151
|
||
|
||
Printed all double excitations greater than 0.039049
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5083219398 13.8321436070
|
||
2 0.5695348493 15.4978316043
|
||
3 0.8959476691 24.3799762565
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -104.488220473162912
|
||
@@ 7 2 -104.427007563726235
|
||
@@ 7 3 -104.100594743868456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8321 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1518 % / 0.7449 %
|
||
|
||
||T1||/||T2|| : 10.5125
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.895379 |
|
||
| 7 1 | 1 3 | 33 | | 0.405037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.024839 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.033789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.018940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2639 % / 0.9973 %
|
||
|
||
||T1||/||T2|| : 8.8483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.416944 |
|
||
| 7 1 | 1 3 | 33 | | 0.850309 |
|
||
| 7 1 | 2 3 | 34 | | 0.284235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.032079 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.026772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022460
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.3800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2483 % / 1.0309 %
|
||
|
||
||T1||/||T2|| : 8.7849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | -0.301347 |
|
||
| 7 1 | 2 3 | 34 | | 0.921303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.025941 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.029092 |
|
||
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.030521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198717
|
||
|
||
|
||
Printed all double excitations greater than 0.022620
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9330105835 25.3885094593
|
||
2 1.0991353936 29.9089954940
|
||
3 1.1030351466 30.0151131708
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -104.063531829501656
|
||
@@ 8 2 -103.897407019391792
|
||
@@ 8 3 -103.893507266406431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2785 %
|
||
|
||
Double Excitation Contribution : 3.7215 %
|
||
|
||
||T1||/||T2|| : 5.0863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.978000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.043885 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.055796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
Printed all single excitations greater than 0.196243
|
||
|
||
Printed all double excitations greater than 0.038583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4248 %
|
||
|
||
Double Excitation Contribution : 4.5752 %
|
||
|
||
||T1||/||T2|| : 4.5669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.662201 |
|
||
| 7 2 | 1 1 | 25 | | 0.662201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.044077 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.044077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9386
|
||
|
||
Printed all single excitations greater than 0.195371
|
||
|
||
Printed all double excitations greater than 0.042780
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.0151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1040 %
|
||
|
||
Double Excitation Contribution : 3.8960 %
|
||
|
||
||T1||/||T2|| : 4.9666
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.662977 |
|
||
| 6 3 | 2 1 | 42 | | -0.198186 |
|
||
| 7 2 | 1 1 | 25 | | -0.662977 |
|
||
| 7 2 | 2 1 | 26 | | -0.198186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.043746 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.043746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
Printed all single excitations greater than 0.196065
|
||
|
||
Printed all double excitations greater than 0.039476
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9191198385 25.0105230618
|
||
2 1.0905990949 29.6767109896
|
||
3 1.1012628688 29.9668870394
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -104.077422574442181
|
||
@@ 8 2 -103.905943318120947
|
||
@@ 8 3 -103.895279544181875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0755 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1298 % / 0.7947 %
|
||
|
||
||T1||/||T2|| : 10.3523
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.985747 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.028890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.199073
|
||
|
||
|
||
Printed all double excitations greater than 0.019230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7303 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3381 % / 0.9316 %
|
||
|
||
||T1||/||T2|| : 8.8181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.659453 |
|
||
| 6 3 | 2 1 | 42 | | -0.225044 |
|
||
| 7 2 | 1 1 | 25 | | 0.659453 |
|
||
| 7 2 | 2 1 | 26 | | 0.225044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | 0.008190 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | -0.007472 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | 0.005599 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.005156 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.007797 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.008336 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005413 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007757 |
|
||
| 6 3 1 1 | 12 3 1 2 | 12 18 | (-) 13850 | 0.004624 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.004733 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | -0.011855 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | 0.004915 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.004514 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.005600 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.012499 |
|
||
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | -0.007512 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | 0.005600 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006357 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | -0.013286 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | 0.005945 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | -0.011042 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | 0.005617 |
|
||
| 5 1 2 3 | 11 23 1 1 | 59 76 | (-) 20509 | 0.004918 |
|
||
| 5 1 2 3 | 12 23 1 1 | 60 76 | (-) 20510 | 0.004518 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | 0.005156 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | -0.005413 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | 0.007757 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | -0.007797 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | -0.008336 |
|
||
| 7 2 1 1 | 7 3 3 2 | 39 18 | (-) 26645 | -0.004624 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | 0.004733 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.011855 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.004915 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | -0.004514 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | 0.012499 |
|
||
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | -0.007512 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | 0.006357 |
|
||
| 7 1 1 2 | 1 4 1 1 | 1 49 | (-) 30141 | 0.004918 |
|
||
| 7 1 1 2 | 2 4 1 1 | 2 49 | (-) 30142 | -0.004518 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.013286 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.005945 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011042 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.005617 |
|
||
| 8 1 1 1 | 4 3 1 3 | 4 57 | (-) 41472 | 0.004806 |
|
||
| 8 1 1 1 | 8 3 1 3 | 8 57 | (+) 41476 | 0.005240 |
|
||
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | -0.007819 |
|
||
| 8 1 1 1 | 2 3 2 3 | 10 57 | (-) 41478 | 0.004917 |
|
||
| 8 1 1 1 | 3 3 2 3 | 11 57 | (-) 41479 | 0.004512 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | 0.011247 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | -0.010389 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | 0.005240 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | -0.017365 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.021751 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | -0.007805 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | 0.010348 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | 0.013623 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | -0.016870 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | -0.007243 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | 0.009552 |
|
||
| 7 1 2 1 | 15 3 1 3 | 39 57 | (-) 41507 | -0.004664 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | -0.018874 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | 0.011085 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | -0.013878 |
|
||
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | 0.006432 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | 0.007937 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | 0.013032 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | -0.012124 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | 0.005652 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | -0.005518 |
|
||
| 8 2 1 2 | 4 13 2 1 | 12 94 | (-) 44144 | 0.004806 |
|
||
| 8 2 1 2 | 8 13 2 1 | 16 94 | (+) 44148 | 0.005240 |
|
||
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.007819 |
|
||
| 8 2 1 2 | 2 13 3 1 | 18 94 | (-) 44150 | -0.004917 |
|
||
| 8 2 1 2 | 3 13 3 1 | 19 94 | (-) 44151 | 0.004512 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013032 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.012124 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005652 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.005518 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.017365 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.021751 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007805 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010348 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.013623 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.016870 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.007243 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.009552 |
|
||
| 6 2 3 2 | 7 13 1 1 | 47 94 | (-) 44179 | -0.004664 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.018874 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.011085 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.013878 |
|
||
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.006432 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008190 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011247 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007472 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.010389 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.005599 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005240 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.007937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9899
|
||
|
||
|
||
Printed all single excitations greater than 0.198726
|
||
|
||
|
||
Printed all double excitations greater than 0.004507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4167 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3887 % / 1.1947 %
|
||
|
||
||T1||/||T2|| : 7.8840
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.670001 |
|
||
| 6 3 | 2 1 | 42 | | -0.203299 |
|
||
| 7 2 | 1 1 | 25 | | -0.670001 |
|
||
| 7 2 | 2 1 | 26 | | -0.203299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 3 | 27 3 2 1 | 55 42 | (+) 7025 | -0.008452 |
|
||
| 5 2 1 3 | 28 3 2 1 | 56 42 | (+) 7026 | 0.007792 |
|
||
| 5 2 1 3 | 1 3 3 1 | 57 42 | (+) 7027 | -0.006122 |
|
||
| 6 3 1 1 | 3 2 1 2 | 3 17 | (-) 13727 | -0.005326 |
|
||
| 6 3 1 1 | 14 2 1 2 | 14 17 | (-) 13738 | -0.005497 |
|
||
| 6 3 1 1 | 15 2 1 2 | 15 17 | (-) 13739 | -0.007901 |
|
||
| 6 3 1 1 | 8 2 2 2 | 24 17 | (-) 13748 | 0.005497 |
|
||
| 6 3 1 1 | 12 2 2 2 | 28 17 | (-) 13752 | -0.007901 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (+) 15581 | -0.005103 |
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.019998 |
|
||
| 6 3 1 1 | 2 3 3 3 | 34 33 | (-) 15582 | -0.014798 |
|
||
| 6 3 1 1 | 15 4 2 3 | 31 34 | (-) 15693 | 0.017233 |
|
||
| 6 3 1 1 | 16 4 2 3 | 32 34 | (-) 15694 | 0.007258 |
|
||
| 6 3 1 1 | 13 5 2 3 | 29 35 | (-) 15805 | -0.005934 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (+) 13789 | 0.009999 |
|
||
| 5 3 2 1 | 17 2 1 2 | 65 17 | (-) 13789 | -0.011832 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (+) 13790 | 0.009543 |
|
||
| 5 3 2 1 | 18 2 1 2 | 66 17 | (-) 13790 | -0.015093 |
|
||
| 5 3 2 1 | 19 2 1 2 | 67 17 | (-) 13791 | -0.007932 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (+) 13901 | -0.009543 |
|
||
| 5 3 2 1 | 15 3 1 2 | 63 18 | (-) 13901 | 0.008731 |
|
||
| 5 3 2 1 | 16 3 1 2 | 64 18 | (-) 13902 | 0.005728 |
|
||
| 2 3 5 1 | 15 1 2 2 | 114 16 | (-) 13724 | 0.006630 |
|
||
| 6 4 1 2 | 1 4 1 1 | 1 49 | (+) 17373 | 0.013853 |
|
||
| 2 4 5 2 | 14 4 2 1 | 113 49 | (+) 17485 | -0.006172 |
|
||
| 2 4 5 2 | 12 5 2 1 | 111 50 | (+) 17597 | 0.011542 |
|
||
| 2 4 5 2 | 6 8 2 1 | 105 53 | (+) 17933 | -0.005891 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | (-) 23085 | -0.005311 |
|
||
| 6 7 1 5 | 11 4 1 2 | 11 100 | (-) 23197 | 0.006204 |
|
||
| 6 7 1 5 | 5 7 1 2 | 5 103 | (-) 23533 | 0.005108 |
|
||
| 7 2 1 1 | 3 2 1 2 | 3 17 | (-) 26495 | -0.005326 |
|
||
| 7 2 1 1 | 16 2 1 2 | 16 17 | (-) 26508 | 0.005497 |
|
||
| 7 2 1 1 | 4 2 2 2 | 20 17 | (-) 26512 | -0.007901 |
|
||
| 7 2 1 1 | 9 2 3 2 | 41 17 | (-) 26533 | 0.005497 |
|
||
| 7 2 1 1 | 10 2 3 2 | 42 17 | (-) 26534 | 0.007901 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.019998 |
|
||
| 7 2 1 1 | 2 3 3 3 | 34 33 | (-) 28350 | -0.014798 |
|
||
| 7 2 1 1 | 15 4 2 3 | 31 34 | (-) 28461 | 0.017233 |
|
||
| 7 2 1 1 | 16 4 2 3 | 32 34 | (-) 28462 | -0.007258 |
|
||
| 7 2 1 1 | 13 5 2 3 | 29 35 | (-) 28573 | 0.005934 |
|
||
| 5 2 3 1 | 9 2 1 2 | 65 17 | (-) 26557 | 0.011832 |
|
||
| 5 2 3 1 | 10 2 1 2 | 66 17 | (-) 26558 | -0.015093 |
|
||
| 5 2 3 1 | 11 2 1 2 | 67 17 | (-) 26559 | 0.007932 |
|
||
| 5 2 3 1 | 7 3 1 2 | 63 18 | (-) 26669 | 0.008731 |
|
||
| 5 2 3 1 | 8 3 1 2 | 64 18 | (-) 26670 | -0.005728 |
|
||
| 3 2 5 1 | 15 1 2 2 | 114 16 | (-) 26492 | -0.006630 |
|
||
| 3 1 5 2 | 15 11 1 1 | 99 56 | (+) 31037 | -0.013853 |
|
||
| 3 1 5 2 | 13 12 1 1 | 97 57 | (+) 31149 | 0.006172 |
|
||
| 3 1 5 2 | 11 13 1 1 | 95 58 | (+) 31261 | -0.011542 |
|
||
| 3 1 5 2 | 5 16 1 1 | 89 61 | (+) 31597 | 0.005891 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | (-) 35853 | 0.005311 |
|
||
| 7 6 1 5 | 11 4 1 2 | 11 100 | (-) 35965 | -0.006204 |
|
||
| 7 6 1 5 | 5 7 1 2 | 5 103 | (-) 36301 | 0.005108 |
|
||
| 8 1 1 1 | 8 3 1 3 | 8 57 | (+) 41476 | -0.005379 |
|
||
| 8 1 1 1 | 8 3 1 3 | 8 57 | (-) 41476 | 0.007998 |
|
||
| 8 1 1 1 | 1 4 1 3 | 1 58 | (-) 41541 | -0.011839 |
|
||
| 8 1 1 1 | 2 4 1 3 | 2 58 | (-) 41542 | 0.010989 |
|
||
| 8 1 1 1 | 3 4 1 3 | 3 58 | (-) 41543 | -0.005252 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (+) 41499 | 0.017892 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | -0.022323 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (+) 41500 | 0.007931 |
|
||
| 7 1 2 1 | 8 3 1 3 | 32 57 | (-) 41500 | -0.010513 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (+) 41502 | -0.013951 |
|
||
| 7 1 2 1 | 10 3 1 3 | 34 57 | (-) 41502 | 0.017203 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (+) 41504 | 0.007381 |
|
||
| 7 1 2 1 | 12 3 1 3 | 36 57 | (-) 41504 | -0.009675 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | (-) 41584 | 0.019486 |
|
||
| 6 1 3 1 | 5 4 1 3 | 45 58 | (-) 41585 | -0.011216 |
|
||
| 6 1 3 1 | 6 4 1 3 | 46 58 | (-) 41586 | 0.014381 |
|
||
| 6 1 3 1 | 8 4 1 3 | 48 58 | (-) 41588 | -0.006384 |
|
||
| 6 1 3 1 | 9 4 1 3 | 49 58 | (-) 41589 | -0.008192 |
|
||
| 4 1 5 1 | 2 3 1 3 | 58 57 | (-) 41526 | -0.013336 |
|
||
| 4 1 5 1 | 3 3 1 3 | 59 57 | (-) 41527 | 0.012366 |
|
||
| 4 1 5 1 | 4 3 1 3 | 60 57 | (-) 41528 | -0.005721 |
|
||
| 4 1 5 1 | 6 3 1 3 | 62 57 | (-) 41530 | 0.005628 |
|
||
| 8 2 1 2 | 8 13 2 1 | 16 94 | (+) 44148 | 0.005379 |
|
||
| 8 2 1 2 | 8 13 2 1 | 16 94 | (-) 44148 | -0.007998 |
|
||
| 8 2 1 2 | 1 14 2 1 | 9 95 | (-) 44213 | 0.013336 |
|
||
| 8 2 1 2 | 2 14 2 1 | 10 95 | (-) 44214 | -0.012366 |
|
||
| 8 2 1 2 | 3 14 2 1 | 11 95 | (-) 44215 | 0.005721 |
|
||
| 8 2 1 2 | 5 14 2 1 | 13 95 | (-) 44217 | 0.005628 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (+) 44171 | -0.017892 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.022323 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (+) 44172 | -0.007931 |
|
||
| 7 2 2 2 | 16 13 1 1 | 40 94 | (-) 44172 | 0.010513 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (+) 44174 | 0.013951 |
|
||
| 6 2 3 2 | 2 13 1 1 | 42 94 | (-) 44174 | -0.017203 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (+) 44176 | -0.007381 |
|
||
| 6 2 3 2 | 4 13 1 1 | 44 94 | (-) 44176 | 0.009675 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | (-) 44256 | -0.019486 |
|
||
| 6 2 3 2 | 13 14 1 1 | 53 95 | (-) 44257 | 0.011216 |
|
||
| 6 2 3 2 | 14 14 1 1 | 54 95 | (-) 44258 | -0.014381 |
|
||
| 6 2 3 2 | 16 14 1 1 | 56 95 | (-) 44260 | 0.006384 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (+) 44198 | -0.008452 |
|
||
| 4 2 5 2 | 2 13 2 1 | 66 94 | (-) 44198 | 0.011839 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (+) 44199 | 0.007792 |
|
||
| 4 2 5 2 | 3 13 2 1 | 67 94 | (-) 44199 | -0.010989 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (+) 44200 | -0.006122 |
|
||
| 4 2 5 2 | 4 13 2 1 | 68 94 | (-) 44200 | 0.005252 |
|
||
| 4 2 5 2 | 1 14 1 1 | 57 95 | (-) 44261 | 0.008192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.198410
|
||
|
||
|
||
Printed all double excitations greater than 0.005033
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 167
|
||
Number of t2 amplitudes : 59442
|
||
Total number of amplitudes in ccsd : 59609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -104.9965424129917295
|
||
Iter. 1: Coupled cluster CC3 energy : -105.0056474259776422
|
||
Iter. 2: Coupled cluster CC3 energy : -105.0057409907709172
|
||
Iter. 3: Coupled cluster CC3 energy : -105.0058790031639973
|
||
Iter. 4: Coupled cluster CC3 energy : -105.0058995901219561
|
||
Iter. 5: Coupled cluster CC3 energy : -105.0058925107969259
|
||
Iter. 6: Coupled cluster CC3 energy : -105.0058926594330444
|
||
Iter. 7: Coupled cluster CC3 energy : -105.0058930047768371
|
||
Iter. 8: Coupled cluster CC3 energy : -105.0058929371300565
|
||
Iter. 9: Coupled cluster CC3 energy : -105.0058929403344763
|
||
|
||
CC3 energy converged to within 0.10D-07 is -105.005892940334
|
||
Final 2-norm of the CC vector function: 2.82351765D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -104.5582614670
|
||
|
||
Total RSTAR energy: -104.9965424130
|
||
|
||
Total CC3 energy: -105.0058929403
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 59609
|
||
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= 0.669435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5441100409 14.8059873766
|
||
2 0.5682505134 15.4628830487
|
||
3 0.6650266569 18.0962958719
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -104.461782899391295
|
||
@@ 1 2 -104.437642426897170
|
||
@@ 1 3 -104.340866283392671
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8060 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4276 %
|
||
|
||
Double Excitation Contribution : 5.5724 %
|
||
|
||
||T1||/||T2|| : 4.1165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.944857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.104214 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048254 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.067769 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.194348
|
||
|
||
Printed all double excitations greater than 0.047212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4629 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4872 %
|
||
|
||
Double Excitation Contribution : 4.5128 %
|
||
|
||
||T1||/||T2|| : 4.5999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.956975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.102440 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.078419 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.051654 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.195435
|
||
|
||
Printed all double excitations greater than 0.042487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5989 %
|
||
|
||
Double Excitation Contribution : 6.4011 %
|
||
|
||
||T1||/||T2|| : 3.8239
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.934288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.124130 |
|
||
| 1 1 1 1 | 4 2 3 3 | 58 56 | 1709 | 0.059862 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.077653 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.193493
|
||
|
||
Printed all double excitations greater than 0.050601
|
||
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= 0.665027
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544113 14.806055
|
||
2 0.568244 15.462699
|
||
3 0.665031 18.096401
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -104.340862438039082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4296 %
|
||
|
||
Double Excitation Contribution : 5.5704 %
|
||
|
||
||T1||/||T2|| : 4.1173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.944875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.104183 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048248 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.067753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.194350
|
||
|
||
Printed all double excitations greater than 0.047203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4872 %
|
||
|
||
Double Excitation Contribution : 4.5128 %
|
||
|
||
||T1||/||T2|| : 4.5999
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.956971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.102440 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.078420 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.051656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
Printed all single excitations greater than 0.195435
|
||
|
||
Printed all double excitations greater than 0.042487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6013 %
|
||
|
||
Double Excitation Contribution : 6.3987 %
|
||
|
||
||T1||/||T2|| : 3.8247
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.934298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.124094 |
|
||
| 1 1 1 1 | 4 2 3 3 | 58 56 | 1709 | 0.059857 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | 9786 | 0.077630 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.193496
|
||
|
||
Printed all double excitations greater than 0.050591
|
||
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= 0.568244
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544163 14.807415
|
||
2 0.568195 15.461359
|
||
|
||
Converged root to diff. 0.000049 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -104.437698432266899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4776 %
|
||
|
||
Double Excitation Contribution : 5.5224 %
|
||
|
||
||T1||/||T2|| : 4.1362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.945268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.103306 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048108 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.067291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.194399
|
||
|
||
Printed all double excitations greater than 0.046999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5230 %
|
||
|
||
Double Excitation Contribution : 4.4770 %
|
||
|
||
||T1||/||T2|| : 4.6192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 5 | 1 2 | 140 | | 0.957143 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | -0.101644 |
|
||
| 5 5 5 5 | 1 1 2 2 | 140 140 | 9870 | 0.077945 |
|
||
| 1 5 5 1 | 1 1 2 3 | 144 57 | 39522 | -0.051559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.195472
|
||
|
||
Printed all double excitations greater than 0.042318
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.544163
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.544175 14.807754
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -104.461717964957231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4891 %
|
||
|
||
Double Excitation Contribution : 5.5109 %
|
||
|
||
||T1||/||T2|| : 4.1408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.945328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.103098 |
|
||
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.048073 |
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | 9785 | 0.067160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.194411
|
||
|
||
Printed all double excitations greater than 0.046951
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 119051
|
||
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= 0.654869
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4785597813 13.0222740759
|
||
2 0.5542323847 15.0814303616
|
||
3 0.6517398696 17.7347439976
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -104.527333159052006
|
||
@@ 1 2 -104.451660555636479
|
||
@@ 1 3 -104.354153070698928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3626 % / 0.6543 %
|
||
|
||
||T1||/||T2|| : 9.8659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.819925 |
|
||
| 5 5 | 1 2 | 140 | | -0.527570 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.033345 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.020169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3370 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3680 % / 1.2950 %
|
||
|
||
||T1||/||T2|| : 7.6897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.515704 |
|
||
| 1 1 | 2 3 | 56 | | -0.271600 |
|
||
| 5 5 | 1 2 | 140 | | 0.793411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.057911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198330
|
||
|
||
|
||
Printed all double excitations greater than 0.025792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4233 % / 1.4541 %
|
||
|
||
||T1||/||T2|| : 7.2294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.938181 |
|
||
| 5 5 | 1 2 | 140 | | 0.251933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.048783 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.046195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.198114
|
||
|
||
|
||
Printed all double excitations greater than 0.027404
|
||
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= 0.651740
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478553 13.022102
|
||
2 0.554224 15.081212
|
||
3 0.651731 17.734497
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -104.354162164171754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0221 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9831 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3626 % / 0.6543 %
|
||
|
||
||T1||/||T2|| : 9.8658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.819933 |
|
||
| 5 5 | 1 2 | 140 | | -0.527558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.033344 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.020169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0812 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3370 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3680 % / 1.2950 %
|
||
|
||
||T1||/||T2|| : 7.6897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.515691 |
|
||
| 1 1 | 2 3 | 56 | | -0.271610 |
|
||
| 5 5 | 1 2 | 140 | | 0.793416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.057911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198330
|
||
|
||
|
||
Printed all double excitations greater than 0.025792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4233 % / 1.4541 %
|
||
|
||
||T1||/||T2|| : 7.2294
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 3 | 56 | | 0.938180 |
|
||
| 5 5 | 1 2 | 140 | | 0.251934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.048783 |
|
||
| 5 1 5 1 | 1 2 2 3 | 140 56 | (-) 9786 | 0.046195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.198114
|
||
|
||
|
||
Printed all double excitations greater than 0.027404
|
||
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= 0.554224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478505 13.020793
|
||
2 0.554233 15.081450
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -104.451659843828480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3587 % / 0.6507 %
|
||
|
||
||T1||/||T2|| : 9.9031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.819712 |
|
||
| 5 5 | 1 2 | 140 | | -0.527974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.033034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198988
|
||
|
||
|
||
Printed all double excitations greater than 0.020093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3651 % / 1.2835 %
|
||
|
||
||T1||/||T2|| : 7.7240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.516361 |
|
||
| 1 1 | 2 3 | 56 | | -0.271697 |
|
||
| 5 5 | 1 2 | 140 | | 0.793054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (-) 9785 | 0.057433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198345
|
||
|
||
|
||
Printed all double excitations greater than 0.025679
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.478505
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.478469 13.019803
|
||
|
||
Converged root to diff. 0.000036 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -104.527423967996469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3558 % / 0.6483 %
|
||
|
||
||T1||/||T2|| : 9.9290
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 55 | | 0.819737 |
|
||
| 5 5 | 1 2 | 140 | | -0.527990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 5 1 | 1 1 2 3 | 140 55 | (+) 9785 | 0.032793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020042
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.974448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5234199151 14.2429804121
|
||
2 0.6045811542 16.4514900730
|
||
3 0.9723275565 26.4583787187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -104.482473025266600
|
||
@@ 2 2 -104.401311786135011
|
||
@@ 2 3 -104.033565383804202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6010 %
|
||
|
||
Double Excitation Contribution : 6.3990 %
|
||
|
||
||T1||/||T2|| : 3.8246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.953599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.128362 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.080542 |
|
||
| 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.051611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.193495
|
||
|
||
Printed all double excitations greater than 0.050592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3342 %
|
||
|
||
Double Excitation Contribution : 4.6658 %
|
||
|
||
||T1||/||T2|| : 4.5202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.958431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.078445 |
|
||
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054874 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.084031 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.195278
|
||
|
||
Printed all double excitations greater than 0.043201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6166 %
|
||
|
||
Double Excitation Contribution : 5.3834 %
|
||
|
||
||T1||/||T2|| : 4.1923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 2 2 | 98 | | 0.944416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.105489 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.058580 |
|
||
| 8 5 3 1 | 5 22 1 2 | 81 50 | 32211 | 0.048873 |
|
||
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.056986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.194542
|
||
|
||
Printed all double excitations greater than 0.046404
|
||
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= 0.972328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523418 14.242935
|
||
2 0.604579 16.451431
|
||
3 0.972329 26.458410
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -104.033564222526223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6010 %
|
||
|
||
Double Excitation Contribution : 6.3990 %
|
||
|
||
||T1||/||T2|| : 3.8246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.953597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.128362 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.080542 |
|
||
| 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.051611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.193495
|
||
|
||
Printed all double excitations greater than 0.050592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3342 %
|
||
|
||
Double Excitation Contribution : 4.6658 %
|
||
|
||
||T1||/||T2|| : 4.5203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.958431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.078445 |
|
||
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054874 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.084031 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.195278
|
||
|
||
Printed all double excitations greater than 0.043201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6166 %
|
||
|
||
Double Excitation Contribution : 5.3834 %
|
||
|
||
||T1||/||T2|| : 4.1923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 2 2 | 98 | | 0.944417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.105489 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.058580 |
|
||
| 8 5 3 1 | 5 22 1 2 | 81 50 | 32211 | 0.048873 |
|
||
| 2 5 5 1 | 11 22 2 2 | 110 50 | 32240 | -0.056986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.194542
|
||
|
||
Printed all double excitations greater than 0.046404
|
||
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= 0.604579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523536 14.246144
|
||
2 0.604425 16.447230
|
||
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= 0.604425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523536 14.246145
|
||
2 0.604424 16.447227
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -104.401468440441349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8500 %
|
||
|
||
Double Excitation Contribution : 6.1500 %
|
||
|
||
||T1||/||T2|| : 3.9064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.954645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.123811 |
|
||
| 2 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.049918 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.077557 |
|
||
| 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.050600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.193752
|
||
|
||
Printed all double excitations greater than 0.049598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4667 %
|
||
|
||
Double Excitation Contribution : 4.5333 %
|
||
|
||
||T1||/||T2|| : 4.5890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.959041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.076610 |
|
||
| 2 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054205 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | 16087 | -0.081410 |
|
||
| 2 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.195414
|
||
|
||
Printed all double excitations greater than 0.042583
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523561 14.246815
|
||
|
||
Converged root to diff. -0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -104.482332117471472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8944 %
|
||
|
||
Double Excitation Contribution : 6.1056 %
|
||
|
||
||T1||/||T2|| : 3.9215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.954863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.123004 |
|
||
| 2 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.049797 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.077034 |
|
||
| 6 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.050414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.193798
|
||
|
||
Printed all double excitations greater than 0.049419
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.898352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5046778164 13.7329819647
|
||
2 0.5640191631 15.3477421499
|
||
3 0.8968990655 24.4058650680
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -104.501215123919891
|
||
@@ 2 2 -104.441873777198580
|
||
@@ 2 3 -104.108993874867835
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3461 % / 1.2283 %
|
||
|
||
||T1||/||T2|| : 7.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.890553 |
|
||
| 6 5 | 1 2 | 97 | | 0.403000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.044936 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.035413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2861 % / 1.0554 %
|
||
|
||
||T1||/||T2|| : 8.5755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.401652 |
|
||
| 6 5 | 1 2 | 97 | | 0.861583 |
|
||
| 6 5 | 2 2 | 98 | | -0.273663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.023490 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.041993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198654
|
||
|
||
|
||
Printed all double excitations greater than 0.023165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3236 % / 1.1240 %
|
||
|
||
||T1||/||T2|| : 8.2509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.288518 |
|
||
| 6 5 | 2 2 | 98 | | 0.926842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.034479 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.049064 |
|
||
| 6 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.025135 |
|
||
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.038071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024064
|
||
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= 0.896899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504673 13.732855
|
||
2 0.564016 15.347651
|
||
3 0.896897 24.405820
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -104.108995514214428
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3461 % / 1.2283 %
|
||
|
||
||T1||/||T2|| : 7.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.890559 |
|
||
| 6 5 | 1 2 | 97 | | 0.402987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.044937 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.035413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2861 % / 1.0554 %
|
||
|
||
||T1||/||T2|| : 8.5755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.401636 |
|
||
| 6 5 | 1 2 | 97 | | 0.861592 |
|
||
| 6 5 | 2 2 | 98 | | -0.273662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.023490 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.041994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198654
|
||
|
||
|
||
Printed all double excitations greater than 0.023165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3236 % / 1.1240 %
|
||
|
||
||T1||/||T2|| : 8.2509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 5 | 1 2 | 97 | | 0.288510 |
|
||
| 6 5 | 2 2 | 98 | | 0.926844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (+) 16087 | -0.034479 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.049063 |
|
||
| 6 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.025135 |
|
||
| 5 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.038071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024064
|
||
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= 0.564016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504573 13.730141
|
||
2 0.563970 15.346399
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -104.441923142920118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3328 % / 1.1892 %
|
||
|
||
||T1||/||T2|| : 8.0437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.889779 |
|
||
| 6 5 | 1 2 | 97 | | 0.405210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.043487 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198472
|
||
|
||
|
||
Printed all double excitations greater than 0.024674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2789 % / 1.0269 %
|
||
|
||
||T1||/||T2|| : 8.6938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | -0.404061 |
|
||
| 6 5 | 1 2 | 97 | | 0.860855 |
|
||
| 6 5 | 2 2 | 98 | | -0.273038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.022978 |
|
||
| 1 5 2 5 | 26 5 1 2 | 71 144 | (-) 16087 | 0.040900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
|
||
Printed all double excitations greater than 0.022854
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.504573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504556 13.729665
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -104.501337004489017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3310 % / 1.1837 %
|
||
|
||
||T1||/||T2|| : 8.0635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 3 | 31 | | 0.889823 |
|
||
| 6 5 | 1 2 | 97 | | 0.405212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.043283 |
|
||
| 6 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024614
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54244
|
||
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= 0.974448
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5234199150 14.2429804109
|
||
2 0.6045811542 16.4514900728
|
||
3 0.9723275565 26.4583787187
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -104.482473025308138
|
||
@@ 3 2 -104.401311786142600
|
||
@@ 3 3 -104.033565383802625
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6010 %
|
||
|
||
Double Excitation Contribution : 6.3990 %
|
||
|
||
||T1||/||T2|| : 3.8246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.953599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.128362 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.080542 |
|
||
| 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.051611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.193495
|
||
|
||
Printed all double excitations greater than 0.050592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3342 %
|
||
|
||
Double Excitation Contribution : 4.6658 %
|
||
|
||
||T1||/||T2|| : 4.5202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.958431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.078445 |
|
||
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054874 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.084031 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.195278
|
||
|
||
Printed all double excitations greater than 0.043201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6166 %
|
||
|
||
Double Excitation Contribution : 5.3834 %
|
||
|
||
||T1||/||T2|| : 4.1923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 2 2 | 98 | | 0.944416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | -0.105489 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.058580 |
|
||
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | 0.056986 |
|
||
| 5 5 3 1 | 25 22 1 2 | 81 50 | 32211 | 0.048873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.194542
|
||
|
||
Printed all double excitations greater than 0.046404
|
||
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= 0.972328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523418 14.242935
|
||
2 0.604579 16.451431
|
||
3 0.972329 26.458410
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -104.033564222524632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2429 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6010 %
|
||
|
||
Double Excitation Contribution : 6.3990 %
|
||
|
||
||T1||/||T2|| : 3.8246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.953597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.128362 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.080542 |
|
||
| 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.051611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
Printed all single excitations greater than 0.193495
|
||
|
||
Printed all double excitations greater than 0.050592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3342 %
|
||
|
||
Double Excitation Contribution : 4.6658 %
|
||
|
||
||T1||/||T2|| : 4.5203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.958431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.078445 |
|
||
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054874 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.084031 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.053418 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.195278
|
||
|
||
Printed all double excitations greater than 0.043201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.4584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6166 %
|
||
|
||
Double Excitation Contribution : 5.3834 %
|
||
|
||
||T1||/||T2|| : 4.1923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 2 2 | 98 | | 0.944417 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | -0.105489 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | 0.058580 |
|
||
| 7 5 1 1 | 12 23 1 2 | 12 51 | 32256 | 0.056986 |
|
||
| 5 5 3 1 | 25 22 1 2 | 81 50 | 32211 | 0.048873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
Printed all single excitations greater than 0.194542
|
||
|
||
Printed all double excitations greater than 0.046404
|
||
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= 0.604579
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523536 14.246144
|
||
2 0.604425 16.447230
|
||
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= 0.604425
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523536 14.246145
|
||
2 0.604424 16.447227
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -104.401468440445697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8500 %
|
||
|
||
Double Excitation Contribution : 6.1500 %
|
||
|
||
||T1||/||T2|| : 3.9064
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.954645 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.123811 |
|
||
| 3 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.049918 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.077557 |
|
||
| 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.050600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.193752
|
||
|
||
Printed all double excitations greater than 0.049598
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4667 %
|
||
|
||
Double Excitation Contribution : 4.5333 %
|
||
|
||
||T1||/||T2|| : 4.5890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | 0.959041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | 16172 | 0.076610 |
|
||
| 3 5 1 5 | 15 6 3 2 | 45 145 | 16173 | -0.054205 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | 16087 | -0.081410 |
|
||
| 3 5 5 1 | 13 21 2 2 | 112 49 | 32128 | -0.052550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.195414
|
||
|
||
Printed all double excitations greater than 0.042583
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523561 14.246815
|
||
|
||
Converged root to diff. -0.000025 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -104.482332117494408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8944 %
|
||
|
||
Double Excitation Contribution : 6.1056 %
|
||
|
||
||T1||/||T2|| : 3.9215
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.954863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | 5065 | -0.123004 |
|
||
| 3 1 1 1 | 13 19 2 2 | 28 46 | 5068 | 0.049797 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | 5150 | 0.077034 |
|
||
| 7 1 5 1 | 15 19 2 2 | 111 46 | 5151 | -0.050414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
Printed all single excitations greater than 0.193798
|
||
|
||
Printed all double excitations greater than 0.049419
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108376
|
||
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= 0.898352
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5046778164 13.7329819642
|
||
2 0.5640191631 15.3477421495
|
||
3 0.8968990655 24.4058650681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -104.501215123938820
|
||
@@ 3 2 -104.441873777212280
|
||
@@ 3 3 -104.108993874864211
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3461 % / 1.2283 %
|
||
|
||
||T1||/||T2|| : 7.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.890553 |
|
||
| 7 5 | 1 2 | 97 | | 0.403000 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.044936 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.035413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2861 % / 1.0554 %
|
||
|
||
||T1||/||T2|| : 8.5755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.401652 |
|
||
| 7 5 | 1 2 | 97 | | 0.861583 |
|
||
| 7 5 | 2 2 | 98 | | 0.273663 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.023490 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.041993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198654
|
||
|
||
|
||
Printed all double excitations greater than 0.023165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5523 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3236 % / 1.1240 %
|
||
|
||
||T1||/||T2|| : 8.2509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | -0.288518 |
|
||
| 7 5 | 2 2 | 98 | | 0.926842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | 0.034479 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.049064 |
|
||
| 7 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.025135 |
|
||
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.038071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024064
|
||
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= 0.896899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504673 13.732855
|
||
2 0.564016 15.347651
|
||
3 0.896897 24.405820
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -104.108995514210818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4256 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3461 % / 1.2283 %
|
||
|
||
||T1||/||T2|| : 7.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.890559 |
|
||
| 7 5 | 1 2 | 97 | | 0.402987 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.044937 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.035413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198419
|
||
|
||
|
||
Printed all double excitations greater than 0.025095
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2861 % / 1.0554 %
|
||
|
||
||T1||/||T2|| : 8.5755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.401636 |
|
||
| 7 5 | 1 2 | 97 | | 0.861592 |
|
||
| 7 5 | 2 2 | 98 | | 0.273662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.023490 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.041994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.198654
|
||
|
||
|
||
Printed all double excitations greater than 0.023165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3236 % / 1.1240 %
|
||
|
||
||T1||/||T2|| : 8.2509
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 5 | 1 2 | 97 | | -0.288510 |
|
||
| 7 5 | 2 2 | 98 | | 0.926844 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (+) 16087 | 0.034479 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | -0.049063 |
|
||
| 7 5 5 5 | 3 7 2 2 | 99 146 | (-) 16339 | -0.025135 |
|
||
| 8 5 2 1 | 6 23 1 2 | 54 51 | (-) 32298 | 0.038071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
|
||
Printed all single excitations greater than 0.198547
|
||
|
||
|
||
Printed all double excitations greater than 0.024064
|
||
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= 0.564016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504573 13.730141
|
||
2 0.563970 15.346399
|
||
|
||
Converged root to diff. 0.000046 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -104.441923142927365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7301 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3328 % / 1.1892 %
|
||
|
||
||T1||/||T2|| : 8.0437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.889779 |
|
||
| 7 5 | 1 2 | 97 | | 0.405210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.043487 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198472
|
||
|
||
|
||
Printed all double excitations greater than 0.024674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2789 % / 1.0269 %
|
||
|
||
||T1||/||T2|| : 8.6938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | -0.404061 |
|
||
| 7 5 | 1 2 | 97 | | 0.860855 |
|
||
| 7 5 | 2 2 | 98 | | 0.273038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 14 6 3 2 | 44 145 | (-) 16172 | -0.022978 |
|
||
| 1 5 3 5 | 18 5 1 2 | 71 144 | (-) 16087 | 0.040900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9905
|
||
|
||
|
||
Printed all single excitations greater than 0.198690
|
||
|
||
|
||
Printed all double excitations greater than 0.022854
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.504573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504556 13.729665
|
||
|
||
Converged root to diff. 0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -104.501337004498424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4853 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3310 % / 1.1837 %
|
||
|
||
||T1||/||T2|| : 8.0635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 3 | 31 | | 0.889823 |
|
||
| 7 5 | 1 2 | 97 | | 0.405212 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 10 19 2 2 | 25 46 | (-) 5065 | 0.043283 |
|
||
| 7 1 5 1 | 14 19 2 2 | 110 46 | (-) 5150 | -0.034131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.198480
|
||
|
||
|
||
Printed all double excitations greater than 0.024614
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49540
|
||
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= 1.049894
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9224010228 25.0998086264
|
||
2 1.0413089640 28.3354583008
|
||
3 1.0454960357 28.4493943162
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -104.083491917559542
|
||
@@ 4 2 -103.964583976331738
|
||
@@ 4 3 -103.960396904679712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9085 %
|
||
|
||
Double Excitation Contribution : 6.0915 %
|
||
|
||
||T1||/||T2|| : 3.9264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.962775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.055892 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.097527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.193813
|
||
|
||
Printed all double excitations greater than 0.049362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7374 %
|
||
|
||
Double Excitation Contribution : 6.2626 %
|
||
|
||
||T1||/||T2|| : 3.8688
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.679391 |
|
||
| 3 2 | 1 1 | 25 | | 0.679391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.066525 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.054898 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054898 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.193636
|
||
|
||
Printed all double excitations greater than 0.050050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7186 %
|
||
|
||
Double Excitation Contribution : 6.2814 %
|
||
|
||
||T1||/||T2|| : 3.8626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.679728 |
|
||
| 3 2 | 1 1 | 25 | | -0.679728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.066364 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.054943 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054943 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.193617
|
||
|
||
Printed all double excitations greater than 0.050126
|
||
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= 1.045496
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.922400 25.099775
|
||
2 1.041312 28.335534
|
||
3 1.045498 28.449438
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -103.960395304123196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9085 %
|
||
|
||
Double Excitation Contribution : 6.0915 %
|
||
|
||
||T1||/||T2|| : 3.9264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.962775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.055892 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.097527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.193813
|
||
|
||
Printed all double excitations greater than 0.049362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7402 %
|
||
|
||
Double Excitation Contribution : 6.2598 %
|
||
|
||
||T1||/||T2|| : 3.8698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.679401 |
|
||
| 3 2 | 1 1 | 25 | | 0.679401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.066497 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.054875 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054875 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.193639
|
||
|
||
Printed all double excitations greater than 0.050039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7214 %
|
||
|
||
Double Excitation Contribution : 6.2786 %
|
||
|
||
||T1||/||T2|| : 3.8635
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.679739 |
|
||
| 3 2 | 1 1 | 25 | | -0.679739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | 0.066337 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | -0.054921 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054921 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.193620
|
||
|
||
Printed all double excitations greater than 0.050114
|
||
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= 1.041312
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.922406 25.099947
|
||
2 1.041315 28.335620
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -103.964578031625194
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.0999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9126 %
|
||
|
||
Double Excitation Contribution : 6.0874 %
|
||
|
||
||T1||/||T2|| : 3.9278
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.962796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.055865 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.097472 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.193817
|
||
|
||
Printed all double excitations greater than 0.049345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.3356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7443 %
|
||
|
||
Double Excitation Contribution : 6.2557 %
|
||
|
||
||T1||/||T2|| : 3.8711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.679415 |
|
||
| 3 2 | 1 1 | 25 | | 0.679415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | 16607 | -0.066452 |
|
||
| 4 1 1 1 | 2 6 3 3 | 18 60 | 16692 | 0.054838 |
|
||
| 4 2 1 2 | 3 15 1 1 | 3 96 | 19197 | 0.054838 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | 19112 | -0.066452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.193643
|
||
|
||
Printed all double excitations greater than 0.050023
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.922406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.922460 25.101413
|
||
|
||
Converged root to diff. -0.000054 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -104.083432946807278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1014 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9824 %
|
||
|
||
Double Excitation Contribution : 6.0176 %
|
||
|
||
||T1||/||T2|| : 3.9520
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.963151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | 15356 | 0.055375 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | 15271 | -0.096693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.193889
|
||
|
||
Printed all double excitations greater than 0.049062
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99010
|
||
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= 1.050659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9177565989 24.9734274241
|
||
2 1.0349773462 28.1631662154
|
||
3 1.0460304613 28.4639367778
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -104.088136341427457
|
||
@@ 4 2 -103.970915594156864
|
||
@@ 4 3 -103.959862479033930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3748 % / 1.3745 %
|
||
|
||
||T1||/||T2|| : 7.4943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.982129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.027975 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.044477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198243
|
||
|
||
|
||
Printed all double excitations greater than 0.026453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1632 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8378 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6361 % / 1.5262 %
|
||
|
||
||T1||/||T2|| : 6.7267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.690900 |
|
||
| 3 2 | 1 1 | 25 | | 0.690900 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.034329 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.197826
|
||
|
||
|
||
Printed all double excitations greater than 0.029409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6434 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6531 % / 1.7035 %
|
||
|
||
||T1||/||T2|| : 6.4369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.693883 |
|
||
| 3 2 | 1 1 | 25 | | -0.693883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.034440 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.197629
|
||
|
||
|
||
Printed all double excitations greater than 0.030703
|
||
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= 1.046030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.917746 24.973137
|
||
2 1.034976 28.163129
|
||
3 1.046032 28.463990
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -103.959860519554312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3748 % / 1.3745 %
|
||
|
||
||T1||/||T2|| : 7.4943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.982129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.027975 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.044477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198243
|
||
|
||
|
||
Printed all double excitations greater than 0.026453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8388 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6357 % / 1.5255 %
|
||
|
||
||T1||/||T2|| : 6.7284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.690905 |
|
||
| 3 2 | 1 1 | 25 | | 0.690905 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.034313 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.197827
|
||
|
||
|
||
Printed all double excitations greater than 0.029402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.4640 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6446 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6527 % / 1.7027 %
|
||
|
||
||T1||/||T2|| : 6.4386
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.693887 |
|
||
| 3 2 | 1 1 | 25 | | -0.693887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | -0.034426 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
|
||
Printed all single excitations greater than 0.197631
|
||
|
||
|
||
Printed all double excitations greater than 0.030695
|
||
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= 1.034976
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.917760 24.973519
|
||
2 1.034981 28.163279
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -103.970911452205527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2527 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3743 % / 1.3730 %
|
||
|
||
||T1||/||T2|| : 7.4988
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.982139 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.027954 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.044433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
|
||
Printed all single excitations greater than 0.198245
|
||
|
||
|
||
Printed all double excitations greater than 0.026437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6346 % / 1.5234 %
|
||
|
||
||T1||/||T2|| : 6.7334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 40 | | 0.690918 |
|
||
| 3 2 | 1 1 | 25 | | 0.690918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 5 1 3 | 3 59 | (-) 16607 | 0.034270 |
|
||
| 8 2 5 2 | 4 13 1 1 | 58 94 | (-) 19112 | 0.034270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.197830
|
||
|
||
|
||
Printed all double excitations greater than 0.029380
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.917760
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.917773 24.973875
|
||
|
||
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -104.088119890873642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2754 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3677 % / 1.3570 %
|
||
|
||
||T1||/||T2|| : 7.5487
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 3 | 17 | | 0.982238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 14 2 2 | 12 41 | (-) 15356 | -0.027723 |
|
||
| 8 1 5 1 | 5 12 2 2 | 67 39 | (-) 15271 | 0.044012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198268
|
||
|
||
|
||
Printed all double excitations greater than 0.026265
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 59136
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.663385
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5235669621 14.2469817658
|
||
2 0.5575816352 15.1725681026
|
||
3 0.6622114338 18.0196897526
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -104.482325978217233
|
||
@@ 5 2 -104.448311305180994
|
||
@@ 5 3 -104.343681506561325
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5443 %
|
||
|
||
Double Excitation Contribution : 5.4557 %
|
||
|
||
||T1||/||T2|| : 4.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.838988 |
|
||
| 5 1 | 1 3 | 57 | | -0.475850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.078918 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.060148 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.079558 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.111394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194468
|
||
|
||
Printed all double excitations greater than 0.046715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9099 %
|
||
|
||
Double Excitation Contribution : 6.0901 %
|
||
|
||
||T1||/||T2|| : 3.9268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.479298 |
|
||
| 1 5 | 2 2 | 145 | | -0.241941 |
|
||
| 5 1 | 1 3 | 57 | | 0.798629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.084325 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | 9410 | 0.049710 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.095085 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.058836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.193814
|
||
|
||
Printed all double excitations greater than 0.049356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2550 %
|
||
|
||
Double Excitation Contribution : 4.7450 %
|
||
|
||
||T1||/||T2|| : 4.4805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.940871 |
|
||
| 5 1 | 1 3 | 57 | | 0.213565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.095515 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.048667 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.083241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195197
|
||
|
||
Printed all double excitations greater than 0.043566
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.662211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523567 14.246978
|
||
2 0.557581 15.172554
|
||
3 0.662211 18.019667
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -104.343682346252365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5443 %
|
||
|
||
Double Excitation Contribution : 5.4557 %
|
||
|
||
||T1||/||T2|| : 4.1629
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.838988 |
|
||
| 5 1 | 1 3 | 57 | | -0.475849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.078918 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.060148 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.079558 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.111394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
Printed all single excitations greater than 0.194468
|
||
|
||
Printed all double excitations greater than 0.046715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9099 %
|
||
|
||
Double Excitation Contribution : 6.0901 %
|
||
|
||
||T1||/||T2|| : 3.9268
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.479294 |
|
||
| 1 5 | 2 2 | 145 | | -0.241944 |
|
||
| 5 1 | 1 3 | 57 | | 0.798630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.084325 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | 9410 | 0.049710 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.095085 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.058836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.193814
|
||
|
||
Printed all double excitations greater than 0.049356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2550 %
|
||
|
||
Double Excitation Contribution : 4.7450 %
|
||
|
||
||T1||/||T2|| : 4.4805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.940871 |
|
||
| 5 1 | 1 3 | 57 | | 0.213566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | 24188 | 0.095515 |
|
||
| 1 5 5 5 | 21 2 1 2 | 137 141 | 23937 | -0.048667 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | 24103 | -0.083241 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195197
|
||
|
||
Printed all double excitations greater than 0.043566
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.557581
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523586 14.247502
|
||
2 0.557630 15.173871
|
||
|
||
Converged root to diff. -0.000048 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -104.448263416153210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5838 %
|
||
|
||
Double Excitation Contribution : 5.4162 %
|
||
|
||
||T1||/||T2|| : 4.1789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.839355 |
|
||
| 5 1 | 1 3 | 57 | | -0.475638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.078404 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.059800 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.079323 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.110825 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.194508
|
||
|
||
Printed all double excitations greater than 0.046546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1739 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9669 %
|
||
|
||
Double Excitation Contribution : 6.0331 %
|
||
|
||
||T1||/||T2|| : 3.9465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.478736 |
|
||
| 1 5 | 2 2 | 145 | | -0.242380 |
|
||
| 5 1 | 1 3 | 57 | | 0.799185 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | -0.083634 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | 9410 | 0.049562 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | 0.094432 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.058197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9739
|
||
|
||
Printed all single excitations greater than 0.193873
|
||
|
||
Printed all double excitations greater than 0.049125
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.523592 14.247674
|
||
|
||
Converged root to diff. -0.000006 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -104.482300543629336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5954 %
|
||
|
||
Double Excitation Contribution : 5.4046 %
|
||
|
||
||T1||/||T2|| : 4.1836
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.839400 |
|
||
| 5 1 | 1 3 | 57 | | -0.475683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | 9407 | 0.078261 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | 9492 | -0.059707 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | 24021 | 0.079253 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | 23936 | -0.110647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.194520
|
||
|
||
Printed all double excitations greater than 0.046496
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118102
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.653108
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4802865892 13.0692629088
|
||
2 0.5568886247 15.1537103278
|
||
3 0.6522287968 17.7480483834
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -104.525606351165933
|
||
@@ 5 2 -104.449004315675140
|
||
@@ 5 3 -104.353664143500538
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 0.6622 %
|
||
|
||
||T1||/||T2|| : 10.9505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.829622 |
|
||
| 5 1 | 1 3 | 57 | | -0.515824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.018281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3875 % / 1.4743 %
|
||
|
||
||T1||/||T2|| : 7.2603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.524011 |
|
||
| 1 5 | 2 2 | 145 | | -0.273665 |
|
||
| 5 1 | 1 3 | 57 | | 0.785887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.052384 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198129
|
||
|
||
|
||
Printed all double excitations greater than 0.027289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2612 % / 1.1107 %
|
||
|
||
||T1||/||T2|| : 8.4787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.946211 |
|
||
| 5 1 | 1 3 | 57 | | 0.241921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.024323 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.048703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198623
|
||
|
||
|
||
Printed all double excitations greater than 0.023426
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.652229
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480285 13.069224
|
||
2 0.556886 15.153642
|
||
3 0.652227 17.747999
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -104.353665954770250
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1730 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1648 % / 0.6622 %
|
||
|
||
||T1||/||T2|| : 10.9505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.829619 |
|
||
| 5 1 | 1 3 | 57 | | -0.515829 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.018281 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199171
|
||
|
||
|
||
Printed all double excitations greater than 0.018188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3875 % / 1.4743 %
|
||
|
||
||T1||/||T2|| : 7.2603
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.524016 |
|
||
| 1 5 | 2 2 | 145 | | -0.273662 |
|
||
| 5 1 | 1 3 | 57 | | 0.785884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.052384 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198129
|
||
|
||
|
||
Printed all double excitations greater than 0.027289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2612 % / 1.1107 %
|
||
|
||
||T1||/||T2|| : 8.4787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 2 2 | 145 | | 0.946211 |
|
||
| 5 1 | 1 3 | 57 | | 0.241918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 5 | 20 4 2 2 | 48 143 | (-) 24188 | -0.024323 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.048703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198623
|
||
|
||
|
||
Printed all double excitations greater than 0.023426
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.556886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480232 13.067770
|
||
2 0.556908 15.154246
|
||
|
||
Converged root to diff. -0.000022 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -104.448984640388375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1781 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1639 % / 0.6580 %
|
||
|
||
||T1||/||T2|| : 10.9851
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.829622 |
|
||
| 5 1 | 1 3 | 57 | | -0.515882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 2 3 | 30 56 | (+) 9380 | 0.004964 |
|
||
| 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.004399 |
|
||
| 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.005304 |
|
||
| 5 1 1 1 | 6 2 2 3 | 34 56 | (-) 9384 | 0.005781 |
|
||
| 5 1 1 1 | 9 2 2 3 | 37 56 | (-) 9387 | -0.004003 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.018107 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.007471 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.014266 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.007269 |
|
||
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.007325 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.009901 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004226 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007751 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006683 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007453 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004847 |
|
||
| 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.004178 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009901 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007453 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004847 |
|
||
| 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.004178 |
|
||
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.005515 |
|
||
| 1 1 5 1 | 1 1 2 2 | 144 28 | (-) 4734 | -0.004747 |
|
||
| 1 1 5 1 | 3 1 2 2 | 146 28 | (-) 4736 | 0.003677 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.014623 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (+) 9493 | 0.005581 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.011639 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006416 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.011528 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.009019 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.006021 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | 0.004362 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.003744 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005388 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003914 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003676 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007448 |
|
||
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | 0.005338 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.006991 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.007532 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.012948 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.005781 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.008275 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004398 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003676 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.007448 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005388 |
|
||
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | 0.005338 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003914 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.006991 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.007532 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.012948 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.005781 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.008275 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004398 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.008957 |
|
||
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003964 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.004849 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.015461 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014686 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.010336 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.011594 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.006908 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.007044 |
|
||
| 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | 0.003791 |
|
||
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.005145 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.006423 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016884 |
|
||
| 1 5 5 5 | 23 2 1 2 | 139 141 | (-) 23939 | -0.007689 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.011233 |
|
||
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | 0.004691 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.008957 |
|
||
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003964 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.004849 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.008024 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.006118 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.010304 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011286 |
|
||
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005721 |
|
||
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004232 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004564 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.007110 |
|
||
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | 0.003633 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003858 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.009304 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.006984 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003760 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.007539 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.008619 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.006842 |
|
||
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004130 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008278 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006237 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004116 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | 0.004116 |
|
||
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | 0.004232 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004564 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.007110 |
|
||
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | 0.003633 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.009304 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006984 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003760 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003858 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.007539 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.008619 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.006842 |
|
||
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004130 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | 0.004116 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008278 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006237 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.003626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1547 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3844 % / 1.4609 %
|
||
|
||
||T1||/||T2|| : 7.2932
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.523961 |
|
||
| 1 5 | 2 2 | 145 | | -0.274090 |
|
||
| 5 1 | 1 3 | 57 | | 0.785878 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | 0.051940 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.032695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.198146
|
||
|
||
|
||
Printed all double excitations greater than 0.027169
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.480232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.480193 13.066717
|
||
|
||
Converged root to diff. 0.000039 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -104.525699915630753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1820 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1632 % / 0.6549 %
|
||
|
||
||T1||/||T2|| : 11.0112
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 5 | 1 2 | 144 | | 0.829605 |
|
||
| 5 1 | 1 3 | 57 | | -0.515953 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 2 2 2 3 | 30 56 | (+) 9380 | 0.004941 |
|
||
| 5 1 1 1 | 3 2 2 3 | 31 56 | (-) 9381 | 0.004383 |
|
||
| 5 1 1 1 | 6 2 2 3 | 34 56 | (+) 9384 | -0.005298 |
|
||
| 5 1 1 1 | 6 2 2 3 | 34 56 | (-) 9384 | 0.005776 |
|
||
| 5 1 1 1 | 9 2 2 3 | 37 56 | (-) 9387 | -0.004004 |
|
||
| 5 1 1 1 | 1 2 3 3 | 57 56 | (-) 9407 | -0.017978 |
|
||
| 5 1 1 1 | 2 2 3 3 | 58 56 | (-) 9408 | -0.007426 |
|
||
| 5 1 1 1 | 4 2 3 3 | 60 56 | (-) 9410 | 0.014238 |
|
||
| 5 1 1 1 | 5 2 3 3 | 61 56 | (-) 9411 | 0.007258 |
|
||
| 5 1 1 1 | 6 2 3 3 | 62 56 | (-) 9412 | -0.007322 |
|
||
| 5 1 1 1 | 28 2 3 3 | 84 56 | (-) 9434 | -0.009859 |
|
||
| 5 1 1 1 | 26 3 2 3 | 54 57 | (-) 9574 | -0.004216 |
|
||
| 5 1 1 1 | 17 6 2 3 | 45 60 | (-) 10075 | -0.007741 |
|
||
| 5 1 1 1 | 11 8 2 3 | 39 62 | (-) 10409 | -0.006679 |
|
||
| 6 1 2 1 | 1 2 1 3 | 85 56 | (-) 9435 | 0.007441 |
|
||
| 6 1 2 1 | 2 2 1 3 | 86 56 | (-) 9436 | -0.004840 |
|
||
| 6 1 2 1 | 5 2 1 3 | 89 56 | (-) 9439 | 0.004179 |
|
||
| 6 1 2 1 | 15 2 1 3 | 99 56 | (-) 9449 | -0.009859 |
|
||
| 6 1 2 1 | 16 2 1 3 | 100 56 | (-) 9450 | 0.007441 |
|
||
| 7 1 3 1 | 1 2 1 3 | 101 56 | (-) 9451 | -0.004840 |
|
||
| 7 1 3 1 | 4 2 1 3 | 104 56 | (-) 9454 | 0.004179 |
|
||
| 1 1 5 1 | 25 1 1 2 | 141 28 | (-) 4731 | 0.005489 |
|
||
| 1 1 5 1 | 1 1 2 2 | 144 28 | (-) 4734 | -0.004737 |
|
||
| 1 1 5 1 | 3 1 2 2 | 146 28 | (-) 4736 | 0.003674 |
|
||
| 1 1 5 1 | 26 2 1 3 | 142 56 | (-) 9492 | 0.014521 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (+) 9493 | 0.005552 |
|
||
| 1 1 5 1 | 27 2 1 3 | 143 56 | (-) 9493 | -0.011598 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (+) 9494 | -0.006397 |
|
||
| 1 1 5 1 | 1 2 2 3 | 144 56 | (-) 9494 | 0.011506 |
|
||
| 1 1 5 1 | 3 2 2 3 | 146 56 | (-) 9496 | -0.009008 |
|
||
| 1 1 5 1 | 4 2 2 3 | 147 56 | (+) 9497 | 0.003618 |
|
||
| 1 1 5 1 | 5 2 2 3 | 148 56 | (-) 9498 | -0.006021 |
|
||
| 1 1 5 1 | 14 6 1 3 | 130 60 | (-) 10160 | 0.004358 |
|
||
| 1 1 5 1 | 8 8 1 3 | 124 62 | (-) 10494 | 0.003743 |
|
||
| 5 2 1 2 | 27 4 2 1 | 55 85 | (-) 14335 | 0.005382 |
|
||
| 5 2 1 2 | 24 5 2 1 | 52 86 | (-) 14502 | -0.003913 |
|
||
| 7 2 3 2 | 16 2 1 1 | 116 83 | (-) 14056 | 0.003672 |
|
||
| 7 2 3 2 | 13 3 1 1 | 113 84 | (-) 14223 | -0.007442 |
|
||
| 7 2 3 2 | 10 4 1 1 | 110 85 | (-) 14390 | 0.005336 |
|
||
| 1 2 5 2 | 27 2 1 1 | 143 83 | (-) 14083 | 0.006972 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (+) 14250 | -0.007519 |
|
||
| 1 2 5 2 | 24 3 1 1 | 140 84 | (-) 14250 | -0.012928 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (+) 14417 | 0.005775 |
|
||
| 1 2 5 2 | 21 4 1 1 | 137 85 | (-) 14417 | 0.008268 |
|
||
| 1 2 5 2 | 18 5 1 1 | 134 86 | (-) 14584 | -0.004397 |
|
||
| 5 3 1 3 | 12 3 3 1 | 68 99 | (-) 16728 | 0.003672 |
|
||
| 5 3 1 3 | 9 4 3 1 | 65 100 | (-) 16895 | 0.007442 |
|
||
| 5 3 1 3 | 7 5 1 1 | 7 101 | (-) 17007 | -0.005382 |
|
||
| 5 3 1 3 | 6 5 3 1 | 62 101 | (-) 17062 | 0.005336 |
|
||
| 5 3 1 3 | 4 6 1 1 | 4 102 | (-) 17174 | -0.003913 |
|
||
| 6 3 2 3 | 11 3 1 1 | 95 99 | (-) 16755 | 0.006972 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (+) 16922 | 0.007519 |
|
||
| 6 3 2 3 | 8 4 1 1 | 92 100 | (-) 16922 | 0.012928 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (+) 17089 | 0.005775 |
|
||
| 6 3 2 3 | 5 5 1 1 | 89 101 | (-) 17089 | 0.008268 |
|
||
| 6 3 2 3 | 2 6 1 1 | 86 102 | (-) 17256 | -0.004397 |
|
||
| 5 5 1 5 | 8 3 1 2 | 8 142 | (-) 23978 | 0.008931 |
|
||
| 5 5 1 5 | 9 3 1 2 | 9 142 | (-) 23979 | -0.003959 |
|
||
| 5 5 1 5 | 10 3 1 2 | 10 142 | (-) 23980 | 0.004845 |
|
||
| 5 5 1 5 | 23 3 2 2 | 51 142 | (-) 24021 | -0.015374 |
|
||
| 5 5 1 5 | 24 3 2 2 | 52 142 | (-) 24022 | 0.014653 |
|
||
| 5 5 1 5 | 25 3 2 2 | 53 142 | (-) 24023 | -0.010320 |
|
||
| 5 5 1 5 | 27 3 2 2 | 55 142 | (-) 24025 | 0.011585 |
|
||
| 5 5 1 5 | 1 3 3 2 | 57 142 | (-) 24027 | 0.006908 |
|
||
| 5 5 1 5 | 11 7 2 2 | 39 146 | (-) 24689 | -0.007043 |
|
||
| 5 5 1 5 | 2 10 2 2 | 30 149 | (-) 25190 | 0.003792 |
|
||
| 7 5 3 5 | 13 2 1 2 | 113 141 | (-) 23913 | -0.005145 |
|
||
| 7 5 3 5 | 15 9 1 2 | 115 148 | (-) 25105 | -0.006422 |
|
||
| 1 5 5 5 | 20 2 1 2 | 136 141 | (-) 23936 | 0.016780 |
|
||
| 1 5 5 5 | 23 2 1 2 | 139 141 | (-) 23939 | -0.007678 |
|
||
| 1 5 5 5 | 24 2 1 2 | 140 141 | (-) 23940 | -0.011218 |
|
||
| 1 5 5 5 | 27 2 1 2 | 143 141 | (-) 23943 | 0.004690 |
|
||
| 1 5 5 5 | 20 2 2 2 | 163 141 | (-) 23963 | 0.008931 |
|
||
| 1 5 5 5 | 21 2 2 2 | 164 141 | (-) 23964 | -0.003959 |
|
||
| 1 5 5 5 | 22 2 2 2 | 165 141 | (-) 23965 | 0.004845 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (+) 24103 | 0.007972 |
|
||
| 1 5 5 5 | 17 3 1 2 | 133 142 | (-) 24103 | 0.006093 |
|
||
| 1 5 5 5 | 11 5 1 2 | 127 144 | (+) 24437 | -0.010279 |
|
||
| 1 5 5 5 | 8 6 1 2 | 124 145 | (-) 24604 | 0.011275 |
|
||
| 1 5 5 5 | 5 7 1 2 | 121 146 | (+) 24771 | 0.005717 |
|
||
| 6 2 1 1 | 12 3 1 2 | 12 18 | (-) 30340 | -0.004229 |
|
||
| 2 2 5 1 | 12 2 1 3 | 96 32 | (-) 32020 | 0.004553 |
|
||
| 2 2 5 1 | 10 3 1 3 | 94 33 | (-) 32132 | -0.007099 |
|
||
| 2 2 5 1 | 8 4 1 3 | 92 34 | (-) 32244 | 0.003630 |
|
||
| 6 1 1 2 | 2 4 1 1 | 2 49 | (-) 33864 | -0.003854 |
|
||
| 5 1 2 2 | 1 3 1 1 | 49 48 | (+) 33797 | -0.009261 |
|
||
| 5 1 2 2 | 2 3 1 1 | 50 48 | (+) 33798 | 0.006972 |
|
||
| 5 1 2 2 | 3 3 1 1 | 51 48 | (+) 33799 | -0.003754 |
|
||
| 6 6 1 5 | 13 3 1 2 | 13 99 | (-) 39575 | 0.007512 |
|
||
| 6 6 1 5 | 14 3 1 2 | 14 99 | (-) 39576 | -0.008603 |
|
||
| 5 6 2 5 | 13 2 1 2 | 61 98 | (-) 39509 | 0.006807 |
|
||
| 5 6 2 5 | 14 2 1 2 | 62 98 | (-) 39510 | -0.004122 |
|
||
| 5 6 2 5 | 28 2 1 2 | 76 98 | (+) 39524 | 0.008251 |
|
||
| 5 6 2 5 | 26 3 1 2 | 74 99 | (+) 39636 | -0.006228 |
|
||
| 8 6 3 5 | 2 2 1 2 | 78 98 | (-) 39526 | 0.004109 |
|
||
| 2 6 5 5 | 4 2 2 2 | 103 98 | (-) 39551 | 0.004109 |
|
||
| 7 3 1 1 | 4 3 2 2 | 20 18 | (-) 43116 | 0.004229 |
|
||
| 3 3 5 1 | 5 2 2 3 | 104 32 | (-) 44796 | 0.004553 |
|
||
| 3 3 5 1 | 3 3 2 3 | 102 33 | (-) 44908 | 0.007099 |
|
||
| 3 3 5 1 | 1 4 2 3 | 100 34 | (-) 45020 | 0.003630 |
|
||
| 7 1 1 3 | 1 3 3 1 | 33 56 | (+) 47461 | -0.009261 |
|
||
| 7 1 1 3 | 2 3 3 1 | 34 56 | (+) 47462 | 0.006972 |
|
||
| 7 1 1 3 | 3 3 3 1 | 35 56 | (+) 47463 | -0.003754 |
|
||
| 3 1 5 3 | 1 3 2 1 | 100 56 | (-) 47528 | 0.003854 |
|
||
| 7 7 1 5 | 13 3 1 2 | 13 99 | (-) 52343 | 0.007512 |
|
||
| 7 7 1 5 | 14 3 1 2 | 14 99 | (-) 52344 | 0.008603 |
|
||
| 5 7 3 5 | 5 2 1 2 | 61 98 | (-) 52277 | 0.006807 |
|
||
| 5 7 3 5 | 6 2 1 2 | 62 98 | (-) 52278 | -0.004122 |
|
||
| 5 7 3 5 | 20 2 1 2 | 76 98 | (-) 52292 | 0.004109 |
|
||
| 5 7 3 5 | 28 2 1 2 | 84 98 | (+) 52300 | 0.008251 |
|
||
| 5 7 3 5 | 26 3 1 2 | 82 99 | (+) 52412 | -0.006228 |
|
||
| 3 7 5 5 | 2 2 1 2 | 86 98 | (-) 52302 | -0.004109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199180
|
||
|
||
|
||
Printed all double excitations greater than 0.003618
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.929699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5172173120 14.0741989978
|
||
2 0.5835668711 15.8796623424
|
||
3 0.9263174337 25.2063795897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -104.488675628301763
|
||
@@ 6 2 -104.422326069209362
|
||
@@ 6 3 -104.079575506601955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3049 %
|
||
|
||
Double Excitation Contribution : 4.6951 %
|
||
|
||
||T1||/||T2|| : 4.5054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.931177 |
|
||
| 6 1 | 1 3 | 33 | | 0.275382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058065 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045676 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.068236 |
|
||
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.046433 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.085529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195248
|
||
|
||
Printed all double excitations greater than 0.043336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1183 %
|
||
|
||
Double Excitation Contribution : 5.8817 %
|
||
|
||
||T1||/||T2|| : 4.0002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.280768 |
|
||
| 6 1 | 1 3 | 33 | | 0.897427 |
|
||
| 6 1 | 2 3 | 34 | | -0.220381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.110195 |
|
||
| 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.053254 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.069227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194029
|
||
|
||
Printed all double excitations greater than 0.048504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8012 %
|
||
|
||
Double Excitation Contribution : 5.1988 %
|
||
|
||
||T1||/||T2|| : 4.2703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.213368 |
|
||
| 6 1 | 2 3 | 34 | | 0.925946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.055035 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.087670 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.057626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.194732
|
||
|
||
Printed all double excitations greater than 0.045602
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.926317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517214 14.074119
|
||
2 0.583564 15.879596
|
||
3 0.926318 25.206382
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -104.079575420571928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3049 %
|
||
|
||
Double Excitation Contribution : 4.6951 %
|
||
|
||
||T1||/||T2|| : 4.5054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.931178 |
|
||
| 6 1 | 1 3 | 33 | | 0.275380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058065 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045676 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.068236 |
|
||
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.046433 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.085529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195248
|
||
|
||
Printed all double excitations greater than 0.043336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1183 %
|
||
|
||
Double Excitation Contribution : 5.8817 %
|
||
|
||
||T1||/||T2|| : 4.0003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.280767 |
|
||
| 6 1 | 1 3 | 33 | | 0.897427 |
|
||
| 6 1 | 2 3 | 34 | | -0.220386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.110194 |
|
||
| 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.053254 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.069227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194029
|
||
|
||
Printed all double excitations greater than 0.048504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8012 %
|
||
|
||
Double Excitation Contribution : 5.1988 %
|
||
|
||
||T1||/||T2|| : 4.2703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.213364 |
|
||
| 6 1 | 2 3 | 34 | | 0.925947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.055035 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.087670 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.057626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.194732
|
||
|
||
Printed all double excitations greater than 0.045602
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.583564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517083 14.070554
|
||
2 0.583656 15.882091
|
||
|
||
Converged root to diff. -0.000092 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -104.422236818397437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4210 %
|
||
|
||
Double Excitation Contribution : 4.5790 %
|
||
|
||
||T1||/||T2|| : 4.5649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.931850 |
|
||
| 6 1 | 1 3 | 33 | | 0.275239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057198 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045220 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.066886 |
|
||
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.046008 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.083313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195367
|
||
|
||
Printed all double excitations greater than 0.042797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3108 %
|
||
|
||
Double Excitation Contribution : 5.6892 %
|
||
|
||
||T1||/||T2|| : 4.0715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.280560 |
|
||
| 6 1 | 1 3 | 33 | | 0.898459 |
|
||
| 6 1 | 2 3 | 34 | | -0.220763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | 24439 | -0.106742 |
|
||
| 6 1 1 1 | 12 21 3 2 | 44 48 | 24442 | 0.052649 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | 24524 | 0.066901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.194227
|
||
|
||
Printed all double excitations greater than 0.047704
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517064 14.070021
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -104.488829168760688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4396 %
|
||
|
||
Double Excitation Contribution : 4.5604 %
|
||
|
||
||T1||/||T2|| : 4.5747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.931942 |
|
||
| 6 1 | 1 3 | 33 | | 0.275270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057049 |
|
||
| 1 6 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045140 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | 35713 | 0.066681 |
|
||
| 6 5 1 5 | 14 8 2 2 | 30 147 | 35714 | -0.045937 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | 35628 | -0.082965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195386
|
||
|
||
Printed all double excitations greater than 0.042710
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.895948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5086698870 13.8416117304
|
||
2 0.5671971943 15.4342207764
|
||
3 0.8921801067 24.2774556667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -104.497223053363115
|
||
@@ 6 2 -104.438695746051692
|
||
@@ 6 3 -104.113712833679088
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1999 % / 0.9541 %
|
||
|
||
||T1||/||T2|| : 9.2551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.892727 |
|
||
| 6 1 | 1 3 | 33 | | 0.407409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.022264 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.029246 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3550 % / 1.3493 %
|
||
|
||
||T1||/||T2|| : 7.5945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.425070 |
|
||
| 6 1 | 1 3 | 33 | | 0.844958 |
|
||
| 6 1 | 2 3 | 34 | | -0.280547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.042176 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.034534 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.026213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198288
|
||
|
||
|
||
Printed all double excitations greater than 0.026109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3497 % / 1.4738 %
|
||
|
||
||T1||/||T2|| : 7.3376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.291996 |
|
||
| 6 1 | 2 3 | 34 | | 0.921166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.033225 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.030945 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.043569 |
|
||
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.036991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.198168
|
||
|
||
|
||
Printed all double excitations greater than 0.027007
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.892180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508661 13.841371
|
||
2 0.567186 15.433910
|
||
3 0.892173 24.277253
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -104.113720268285718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1999 % / 0.9541 %
|
||
|
||
||T1||/||T2|| : 9.2551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.892717 |
|
||
| 6 1 | 1 3 | 33 | | 0.407431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.022265 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.029246 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.042006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3550 % / 1.3493 %
|
||
|
||
||T1||/||T2|| : 7.5945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.425075 |
|
||
| 6 1 | 1 3 | 33 | | 0.844959 |
|
||
| 6 1 | 2 3 | 34 | | -0.280535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.042177 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.034534 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | -0.026213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198288
|
||
|
||
|
||
Printed all double excitations greater than 0.026110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3497 % / 1.4738 %
|
||
|
||
||T1||/||T2|| : 7.3377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 1 | 1 3 | 33 | | 0.291975 |
|
||
| 6 1 | 2 3 | 34 | | 0.921173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.033225 |
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.030943 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.043568 |
|
||
| 2 1 5 1 | 10 22 1 2 | 94 49 | (-) 24606 | 0.036991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.198168
|
||
|
||
|
||
Printed all double excitations greater than 0.027007
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508451 13.835665
|
||
2 0.567222 15.434889
|
||
|
||
Converged root to diff. -0.000036 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -104.438671185437826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1940 % / 0.9297 %
|
||
|
||
||T1||/||T2|| : 9.3802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.892601 |
|
||
| 6 1 | 1 3 | 33 | | 0.408028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.021677 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.028645 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198873
|
||
|
||
|
||
Printed all double excitations greater than 0.021201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3445 % / 1.3081 %
|
||
|
||
||T1||/||T2|| : 7.7141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | -0.424376 |
|
||
| 6 1 | 1 3 | 33 | | 0.845541 |
|
||
| 6 1 | 2 3 | 34 | | -0.280743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.040876 |
|
||
| 6 1 1 1 | 12 22 1 2 | 12 49 | (-) 24524 | -0.033507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198340
|
||
|
||
|
||
Printed all double excitations greater than 0.025711
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.508451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508420 13.834810
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -104.497472995288504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1931 % / 0.9261 %
|
||
|
||
||T1||/||T2|| : 9.3994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 5 | 1 2 | 100 | | 0.892611 |
|
||
| 6 1 | 1 3 | 33 | | 0.408067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 1 1 | 9 21 3 2 | 41 48 | (-) 24439 | 0.021587 |
|
||
| 6 5 1 5 | 13 8 2 2 | 29 147 | (-) 35713 | -0.028562 |
|
||
| 5 5 2 5 | 10 7 1 2 | 58 146 | (-) 35628 | 0.040760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198878
|
||
|
||
|
||
Printed all double excitations greater than 0.021159
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54236
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.929699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5172173120 14.0741989975
|
||
2 0.5835668711 15.8796623421
|
||
3 0.9263174337 25.2063795897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -104.488675628310077
|
||
@@ 7 2 -104.422326069219082
|
||
@@ 7 3 -104.079575506601117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3049 %
|
||
|
||
Double Excitation Contribution : 4.6951 %
|
||
|
||
||T1||/||T2|| : 4.5054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.931177 |
|
||
| 7 1 | 1 3 | 33 | | 0.275382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058065 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045676 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.068236 |
|
||
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.046433 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.085529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195248
|
||
|
||
Printed all double excitations greater than 0.043336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1183 %
|
||
|
||
Double Excitation Contribution : 5.8817 %
|
||
|
||
||T1||/||T2|| : 4.0002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.280768 |
|
||
| 7 1 | 1 3 | 33 | | 0.897427 |
|
||
| 7 1 | 2 3 | 34 | | 0.220381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.110195 |
|
||
| 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.053254 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.069227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194029
|
||
|
||
Printed all double excitations greater than 0.048504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8012 %
|
||
|
||
Double Excitation Contribution : 5.1988 %
|
||
|
||
||T1||/||T2|| : 4.2703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | -0.213368 |
|
||
| 7 1 | 2 3 | 34 | | 0.925946 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.055035 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.087670 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.057626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.194732
|
||
|
||
Printed all double excitations greater than 0.045602
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.926317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517214 14.074119
|
||
2 0.583564 15.879596
|
||
3 0.926318 25.206382
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -104.079575420571132
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3049 %
|
||
|
||
Double Excitation Contribution : 4.6951 %
|
||
|
||
||T1||/||T2|| : 4.5054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.931178 |
|
||
| 7 1 | 1 3 | 33 | | 0.275380 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.058065 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045676 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.068236 |
|
||
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.046433 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.085529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195248
|
||
|
||
Printed all double excitations greater than 0.043336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1183 %
|
||
|
||
Double Excitation Contribution : 5.8817 %
|
||
|
||
||T1||/||T2|| : 4.0003
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.280767 |
|
||
| 7 1 | 1 3 | 33 | | 0.897427 |
|
||
| 7 1 | 2 3 | 34 | | 0.220386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.110194 |
|
||
| 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.053254 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.069227 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.194029
|
||
|
||
Printed all double excitations greater than 0.048504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2064 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8012 %
|
||
|
||
Double Excitation Contribution : 5.1988 %
|
||
|
||
||T1||/||T2|| : 4.2703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | -0.213364 |
|
||
| 7 1 | 2 3 | 34 | | 0.925947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 7 5 5 | 18 15 1 1 | 134 95 | 16114 | -0.055035 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | 0.087670 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | -0.057626 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.194732
|
||
|
||
Printed all double excitations greater than 0.045602
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.583564
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517083 14.070554
|
||
2 0.583656 15.882091
|
||
|
||
Converged root to diff. -0.000092 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -104.422236818403761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4210 %
|
||
|
||
Double Excitation Contribution : 4.5790 %
|
||
|
||
||T1||/||T2|| : 4.5649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.931850 |
|
||
| 7 1 | 1 3 | 33 | | 0.275239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057198 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045220 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.066886 |
|
||
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.046008 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.083313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195367
|
||
|
||
Printed all double excitations greater than 0.042797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3108 %
|
||
|
||
Double Excitation Contribution : 5.6892 %
|
||
|
||
||T1||/||T2|| : 4.0715
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.280560 |
|
||
| 7 1 | 1 3 | 33 | | 0.898459 |
|
||
| 7 1 | 2 3 | 34 | | 0.220763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | 32419 | -0.106742 |
|
||
| 7 1 1 1 | 12 21 3 2 | 44 48 | 32422 | 0.052649 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | 32504 | 0.066901 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
Printed all single excitations greater than 0.194227
|
||
|
||
Printed all double excitations greater than 0.047704
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517064 14.070021
|
||
|
||
Converged root to diff. 0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -104.488829168763459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4396 %
|
||
|
||
Double Excitation Contribution : 4.5604 %
|
||
|
||
||T1||/||T2|| : 4.5747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.931942 |
|
||
| 7 1 | 1 3 | 33 | | 0.275270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 1 5 | 11 15 3 1 | 67 95 | 16047 | -0.057049 |
|
||
| 1 7 5 5 | 17 15 1 1 | 133 95 | 16113 | -0.045140 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | 43693 | 0.066681 |
|
||
| 7 5 1 5 | 14 8 2 2 | 30 147 | 43694 | -0.045937 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | 43608 | -0.082965 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
Printed all single excitations greater than 0.195386
|
||
|
||
Printed all double excitations greater than 0.042710
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108358
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.895948
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5086698870 13.8416117304
|
||
2 0.5671971943 15.4342207761
|
||
3 0.8921801067 24.2774556667
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -104.497223053362404
|
||
@@ 7 2 -104.438695746064994
|
||
@@ 7 3 -104.113712833678264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1999 % / 0.9541 %
|
||
|
||
||T1||/||T2|| : 9.2551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.892727 |
|
||
| 7 1 | 1 3 | 33 | | 0.407409 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.022264 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.029246 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3550 % / 1.3493 %
|
||
|
||
||T1||/||T2|| : 7.5945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.425070 |
|
||
| 7 1 | 1 3 | 33 | | 0.844958 |
|
||
| 7 1 | 2 3 | 34 | | 0.280547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.042176 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.034534 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.026213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198288
|
||
|
||
|
||
Printed all double excitations greater than 0.026109
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2775 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3497 % / 1.4738 %
|
||
|
||
||T1||/||T2|| : 7.3376
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | -0.291996 |
|
||
| 7 1 | 2 3 | 34 | | 0.921166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.033225 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.030945 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.043569 |
|
||
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.036991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.198168
|
||
|
||
|
||
Printed all double excitations greater than 0.027007
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.892180
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508661 13.841371
|
||
2 0.567186 15.433910
|
||
3 0.892173 24.277253
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -104.113720268284993
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8460 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1999 % / 0.9541 %
|
||
|
||
||T1||/||T2|| : 9.2551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.892717 |
|
||
| 7 1 | 1 3 | 33 | | 0.407431 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.022265 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.029246 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.042006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2957 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3550 % / 1.3493 %
|
||
|
||
||T1||/||T2|| : 7.5945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.425075 |
|
||
| 7 1 | 1 3 | 33 | | 0.844959 |
|
||
| 7 1 | 2 3 | 34 | | 0.280535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.042177 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.034534 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | -0.026213 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
|
||
Printed all single excitations greater than 0.198288
|
||
|
||
|
||
Printed all double excitations greater than 0.026110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3497 % / 1.4738 %
|
||
|
||
||T1||/||T2|| : 7.3377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 7 1 | 1 3 | 33 | | -0.291975 |
|
||
| 7 1 | 2 3 | 34 | | 0.921173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 24 8 3 3 | 80 38 | (-) 6370 | 0.033225 |
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | -0.030943 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | 0.043568 |
|
||
| 3 1 5 1 | 10 22 1 2 | 94 49 | (-) 32586 | 0.036991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.198168
|
||
|
||
|
||
Printed all double excitations greater than 0.027007
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.567186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508451 13.835665
|
||
2 0.567222 15.434889
|
||
|
||
Converged root to diff. -0.000036 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -104.438671185445017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8357 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8763 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1940 % / 0.9297 %
|
||
|
||
||T1||/||T2|| : 9.3802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.892601 |
|
||
| 7 1 | 1 3 | 33 | | 0.408028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.021677 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.028645 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198873
|
||
|
||
|
||
Printed all double excitations greater than 0.021201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3473 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3445 % / 1.3081 %
|
||
|
||
||T1||/||T2|| : 7.7141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | -0.424376 |
|
||
| 7 1 | 1 3 | 33 | | 0.845541 |
|
||
| 7 1 | 2 3 | 34 | | 0.280743 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.040876 |
|
||
| 7 1 1 1 | 12 22 1 2 | 12 49 | (-) 32504 | -0.033507 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.198340
|
||
|
||
|
||
Printed all double excitations greater than 0.025711
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.508451
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.508420 13.834810
|
||
|
||
Converged root to diff. 0.000031 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -104.497472995287708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8808 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1931 % / 0.9261 %
|
||
|
||
||T1||/||T2|| : 9.3994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 5 | 1 2 | 100 | | 0.892611 |
|
||
| 7 1 | 1 3 | 33 | | 0.408067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 1 1 | 9 21 3 2 | 41 48 | (-) 32419 | 0.021587 |
|
||
| 7 5 1 5 | 13 8 2 2 | 29 147 | (-) 43693 | -0.028562 |
|
||
| 5 5 3 5 | 2 7 1 2 | 58 146 | (-) 43608 | 0.040760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198878
|
||
|
||
|
||
Printed all double excitations greater than 0.021159
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 49532
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.103035
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9318589753 25.3571726066
|
||
2 1.0949082006 29.7939677224
|
||
3 1.0991846806 29.9103366626
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -104.074033965027056
|
||
@@ 8 2 -103.910984739689695
|
||
@@ 8 3 -103.906708259694710
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0577 %
|
||
|
||
Double Excitation Contribution : 4.9423 %
|
||
|
||
||T1||/||T2|| : 4.3856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.971760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051094 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.055435 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.055435 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.067688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194995
|
||
|
||
Printed all double excitations greater than 0.044463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4190 %
|
||
|
||
Double Excitation Contribution : 6.5810 %
|
||
|
||
||T1||/||T2|| : 3.7677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.655699 |
|
||
| 7 2 | 1 1 | 25 | | 0.655699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054064 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054064 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.060006 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.060006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9343
|
||
|
||
Printed all single excitations greater than 0.193307
|
||
|
||
Printed all double excitations greater than 0.051307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2932 %
|
||
|
||
Double Excitation Contribution : 5.7068 %
|
||
|
||
||T1||/||T2|| : 4.0648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.657322 |
|
||
| 6 3 | 2 1 | 42 | | -0.194420 |
|
||
| 7 2 | 1 1 | 25 | | -0.657322 |
|
||
| 7 2 | 2 1 | 26 | | -0.194420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.059895 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.050285 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.059895 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.050285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194209
|
||
|
||
Printed all double excitations greater than 0.047778
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.099185
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.931859 25.357172
|
||
2 1.094903 29.793838
|
||
3 1.099179 29.910184
|
||
|
||
Converged root to diff. 0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -103.906713873055040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0577 %
|
||
|
||
Double Excitation Contribution : 4.9423 %
|
||
|
||
||T1||/||T2|| : 4.3856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.971760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051094 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.055435 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.055435 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.067688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194995
|
||
|
||
Printed all double excitations greater than 0.044463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4190 %
|
||
|
||
Double Excitation Contribution : 6.5810 %
|
||
|
||
||T1||/||T2|| : 3.7677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.655699 |
|
||
| 7 2 | 1 1 | 25 | | 0.655699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054064 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054064 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.060006 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.060006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9343
|
||
|
||
Printed all single excitations greater than 0.193307
|
||
|
||
Printed all double excitations greater than 0.051307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.9102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2932 %
|
||
|
||
Double Excitation Contribution : 5.7068 %
|
||
|
||
||T1||/||T2|| : 4.0648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.657322 |
|
||
| 6 3 | 2 1 | 42 | | -0.194420 |
|
||
| 7 2 | 1 1 | 25 | | -0.657322 |
|
||
| 7 2 | 2 1 | 26 | | -0.194420 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | 0.059895 |
|
||
| 6 1 3 1 | 4 4 1 3 | 44 58 | 41584 | -0.050285 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.059895 |
|
||
| 6 2 3 2 | 12 14 1 1 | 52 95 | 44256 | 0.050285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.194209
|
||
|
||
Printed all double excitations greater than 0.047778
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.094903
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.931859 25.357171
|
||
2 1.094912 29.794080
|
||
|
||
Converged root to diff. -0.000009 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -103.910980626002285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0577 %
|
||
|
||
Double Excitation Contribution : 4.9423 %
|
||
|
||
||T1||/||T2|| : 4.3856
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.971760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.051094 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.055434 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.055434 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.067689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.194995
|
||
|
||
Printed all double excitations greater than 0.044462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4241 %
|
||
|
||
Double Excitation Contribution : 6.5759 %
|
||
|
||
||T1||/||T2|| : 3.7692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.655720 |
|
||
| 7 2 | 1 1 | 25 | | 0.655720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | 15581 | 0.054036 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | 28349 | 0.054036 |
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | 41499 | -0.059958 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | 44171 | -0.059958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9343
|
||
|
||
Printed all single excitations greater than 0.193312
|
||
|
||
Printed all double excitations greater than 0.051287
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.931859
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.931890 25.358029
|
||
|
||
Converged root to diff. -0.000032 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -104.074002497822235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1350 %
|
||
|
||
Double Excitation Contribution : 4.8650 %
|
||
|
||
||T1||/||T2|| : 4.4221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.972154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 5 5 | 24 5 2 1 | 167 59 | 10027 | -0.050778 |
|
||
| 6 7 1 5 | 13 3 1 2 | 13 99 | 23085 | -0.054096 |
|
||
| 7 6 1 5 | 13 3 1 2 | 13 99 | 35853 | -0.054096 |
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | 48179 | -0.067000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
Printed all single excitations greater than 0.195074
|
||
|
||
Printed all double excitations greater than 0.044113
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 98992
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.101263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9185760305 24.9957252928
|
||
2 1.0876569407 29.5966509028
|
||
3 1.0962818039 29.8313453684
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -104.087316909805409
|
||
@@ 8 2 -103.918235999606352
|
||
@@ 8 3 -103.909611136430300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1581 % / 1.0771 %
|
||
|
||
||T1||/||T2|| : 8.9420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.984486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.034716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5137 % / 1.3655 %
|
||
|
||
||T1||/||T2|| : 7.2259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.658395 |
|
||
| 6 3 | 2 1 | 42 | | -0.221798 |
|
||
| 7 2 | 1 1 | 25 | | 0.658395 |
|
||
| 7 2 | 2 1 | 26 | | 0.221798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.029779 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.029779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198112
|
||
|
||
|
||
Printed all double excitations greater than 0.027417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7935 % / 1.8839 %
|
||
|
||
||T1||/||T2|| : 6.0291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.666780 |
|
||
| 6 3 | 2 1 | 42 | | -0.200631 |
|
||
| 7 2 | 1 1 | 25 | | -0.666780 |
|
||
| 7 2 | 2 1 | 26 | | -0.200631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.032772 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.032772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.197304
|
||
|
||
|
||
Printed all double excitations greater than 0.032726
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.096282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.918570 24.995563
|
||
2 1.087639 29.596150
|
||
3 1.096286 29.831449
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -103.909607328247219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1581 % / 1.0771 %
|
||
|
||
||T1||/||T2|| : 8.9420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.984485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.034716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5962 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1208 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5137 % / 1.3655 %
|
||
|
||
||T1||/||T2|| : 7.2259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.658395 |
|
||
| 6 3 | 2 1 | 42 | | -0.221798 |
|
||
| 7 2 | 1 1 | 25 | | 0.658395 |
|
||
| 7 2 | 2 1 | 26 | | 0.221798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.029779 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.029779 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198112
|
||
|
||
|
||
Printed all double excitations greater than 0.027417
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.8314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3262 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7927 % / 1.8811 %
|
||
|
||
||T1||/||T2|| : 6.0332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.666792 |
|
||
| 6 3 | 2 1 | 42 | | -0.200634 |
|
||
| 7 2 | 1 1 | 25 | | -0.666792 |
|
||
| 7 2 | 2 1 | 26 | | -0.200634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 3 1 1 | 1 3 3 3 | 33 33 | (-) 15581 | -0.032729 |
|
||
| 7 2 1 1 | 1 3 3 3 | 33 33 | (-) 28349 | 0.032729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.197308
|
||
|
||
|
||
Printed all double excitations greater than 0.032704
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.087639
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.918560 24.995285
|
||
2 1.087658 29.596669
|
||
|
||
Converged root to diff. -0.000019 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -103.918235348242447
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7648 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1581 % / 1.0771 %
|
||
|
||
||T1||/||T2|| : 8.9420
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.984485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.034716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198761
|
||
|
||
|
||
Printed all double excitations greater than 0.022228
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5967 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5127 % / 1.3637 %
|
||
|
||
||T1||/||T2|| : 7.2315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 41 | | 0.658412 |
|
||
| 6 3 | 2 1 | 42 | | -0.221781 |
|
||
| 7 2 | 1 1 | 25 | | 0.658412 |
|
||
| 7 2 | 2 1 | 26 | | 0.221781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 1 2 1 | 7 3 1 3 | 31 57 | (-) 41499 | 0.029740 |
|
||
| 7 2 2 2 | 15 13 1 1 | 39 94 | (-) 44171 | 0.029740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198115
|
||
|
||
|
||
Printed all double excitations greater than 0.027396
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.918560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.918581 24.995871
|
||
|
||
Converged root to diff. -0.000022 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -104.087311567482018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1566 % / 1.0560 %
|
||
|
||
||T1||/||T2|| : 9.0259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 5 | 1 2 | 65 | | 0.984572 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 7 11 2 2 | 15 150 | (-) 48179 | 0.034393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198784
|
||
|
||
|
||
Printed all double excitations greater than 0.022024
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -104.5582614670
|
||
Total MP2 energy: -104.9852601634
|
||
Total CC2 energy: -104.9865598609
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5430987 | 14.77847 | 119196.382 | 95.97 |
|
||
| ^1Ag | 2 | 0.5678253 | 15.45131 | 124623.242 | 96.87 |
|
||
| ^1Ag | 3 | 0.6626503 | 18.03163 | 145434.935 | 95.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4780433 | 13.00822 | 104918.376 | 99.23 |
|
||
| ^3Ag | 2 | 0.5524283 | 15.03234 | 121243.992 | 98.77 |
|
||
| ^3Ag | 3 | 0.6501798 | 17.69229 | 142697.972 | 98.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5235882 | 14.24756 | 114914.319 | 95.52 |
|
||
| ^1B3u | 2 | 0.6046053 | 16.45215 | 132695.527 | 96.92 |
|
||
| ^1B3u | 3 | 0.9763003 | 26.56648 | 214273.149 | 97.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5054022 | 13.75269 | 110922.967 | 98.90 |
|
||
| ^3B3u | 2 | 0.5633208 | 15.32874 | 123634.629 | 99.05 |
|
||
| ^3B3u | 3 | 0.8993255 | 24.47189 | 197379.140 | 99.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5235882 | 14.24756 | 114914.319 | 95.52 |
|
||
| ^1B2u | 2 | 0.6046053 | 16.45215 | 132695.527 | 96.92 |
|
||
| ^1B2u | 3 | 0.9763003 | 26.56648 | 214273.149 | 97.20 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5054022 | 13.75269 | 110922.967 | 98.90 |
|
||
| ^3B2u | 2 | 0.5633208 | 15.32874 | 123634.629 | 99.05 |
|
||
| ^3B2u | 3 | 0.8993255 | 24.47189 | 197379.140 | 99.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9297034 | 25.29852 | 204046.319 | 96.34 |
|
||
| ^1B1g | 2 | 1.0423149 | 28.36283 | 228761.674 | 95.91 |
|
||
| ^1B1g | 3 | 1.0468686 | 28.48674 | 229761.097 | 95.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9239280 | 25.14136 | 202778.765 | 98.93 |
|
||
| ^3B1g | 2 | 1.0362056 | 28.19659 | 227420.851 | 98.54 |
|
||
| ^3B1g | 3 | 1.0476312 | 28.50749 | 229928.467 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5255126 | 14.29993 | 115336.684 | 96.35 |
|
||
| ^1B1u | 2 | 0.5548552 | 15.09838 | 121776.632 | 95.52 |
|
||
| ^1B1u | 3 | 0.6618102 | 18.00877 | 145250.559 | 96.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4797295 | 13.05410 | 105288.450 | 99.40 |
|
||
| ^3B1u | 2 | 0.5543554 | 15.08478 | 121666.937 | 98.57 |
|
||
| ^3B1u | 3 | 0.6515138 | 17.72859 | 142990.753 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5183137 | 14.10403 | 113756.702 | 96.91 |
|
||
| ^1B2g | 2 | 0.5825931 | 15.85316 | 127864.400 | 95.81 |
|
||
| ^1B2g | 3 | 0.9273682 | 25.23497 | 203533.791 | 96.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5093924 | 13.86127 | 111798.714 | 99.23 |
|
||
| ^3B2g | 2 | 0.5667944 | 15.42326 | 124396.998 | 98.75 |
|
||
| ^3B2g | 3 | 0.8944921 | 24.34037 | 196318.324 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5183137 | 14.10403 | 113756.702 | 96.91 |
|
||
| ^1B3g | 2 | 0.5825931 | 15.85316 | 127864.400 | 95.81 |
|
||
| ^1B3g | 3 | 0.9273682 | 25.23497 | 203533.791 | 96.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5093924 | 13.86127 | 111798.714 | 99.23 |
|
||
| ^3B3g | 2 | 0.5667944 | 15.42326 | 124396.998 | 98.75 |
|
||
| ^3B3g | 3 | 0.8944921 | 24.34037 | 196318.324 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9374726 | 25.50993 | 205751.447 | 97.47 |
|
||
| ^1Au | 2 | 1.0962517 | 29.83053 | 240599.433 | 96.01 |
|
||
| ^1Au | 3 | 1.0982112 | 29.88385 | 241029.495 | 96.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9235187 | 25.13022 | 202688.922 | 99.34 |
|
||
| ^3Au | 2 | 1.0866162 | 29.56833 | 238484.690 | 98.65 |
|
||
| ^3Au | 3 | 1.0989258 | 29.90329 | 241186.342 | 98.50 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -104.4434611796
|
||
2 ^1Ag -104.4187345856
|
||
3 ^1Ag -104.3239095319
|
||
1 ^3Ag -104.5085165619
|
||
2 ^3Ag -104.4341315813
|
||
3 ^3Ag -104.3363800567
|
||
1 ^1B3u -104.4629716925
|
||
2 ^1B3u -104.3819545481
|
||
3 ^1B3u -104.0102595500
|
||
1 ^3B3u -104.4811576310
|
||
2 ^3B3u -104.4232390390
|
||
3 ^3B3u -104.0872343179
|
||
1 ^1B2u -104.4629716927
|
||
2 ^1B2u -104.3819545481
|
||
3 ^1B2u -104.0102595500
|
||
1 ^3B2u -104.4811576311
|
||
2 ^3B2u -104.4232390391
|
||
3 ^3B2u -104.0872343180
|
||
1 ^1B1g -104.0568564178
|
||
2 ^1B1g -103.9442449718
|
||
3 ^1B1g -103.9396912648
|
||
1 ^3B1g -104.0626318184
|
||
2 ^3B1g -103.9503542129
|
||
3 ^3B1g -103.9389286704
|
||
1 ^1B1u -104.4610472587
|
||
2 ^1B1u -104.4317046962
|
||
3 ^1B1u -104.3247496130
|
||
1 ^3B1u -104.5068303791
|
||
2 ^3B1u -104.4322045005
|
||
3 ^3B1u -104.3350460449
|
||
1 ^1B2g -104.4682461865
|
||
2 ^1B2g -104.4039667801
|
||
3 ^1B2g -104.0591916647
|
||
1 ^3B2g -104.4771674338
|
||
2 ^3B2g -104.4197654287
|
||
3 ^3B2g -104.0920677500
|
||
1 ^1B3g -104.4682461866
|
||
2 ^1B3g -104.4039667802
|
||
3 ^1B3g -104.0591916648
|
||
1 ^3B3g -104.4771674338
|
||
2 ^3B3g -104.4197654288
|
||
3 ^3B3g -104.0920677501
|
||
1 ^1Au -104.0490872793
|
||
2 ^1Au -103.8903081725
|
||
3 ^1Au -103.8883486667
|
||
1 ^3Au -104.0630411714
|
||
2 ^3Au -103.8999436520
|
||
3 ^3Au -103.8876340200
|
||
|
||
|
||
Total SCF energy: -104.5582614670
|
||
Total RSTAR energy: -104.9865598609
|
||
Total CCSD energy: -104.9965424130
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5486432 | 14.92934 | 120413.267 | 95.81 |
|
||
| ^1Ag | 2 | 0.5696243 | 15.50027 | 125018.090 | 96.39 |
|
||
| ^1Ag | 3 | 0.6694353 | 18.21626 | 146924.056 | 95.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4788760 | 13.03088 | 105101.125 | 99.21 |
|
||
| ^3Ag | 2 | 0.5561024 | 15.13232 | 122050.367 | 98.74 |
|
||
| ^3Ag | 3 | 0.6548692 | 17.81990 | 143727.171 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5270641 | 14.34214 | 115677.189 | 95.36 |
|
||
| ^1B3u | 2 | 0.6052273 | 16.46907 | 132832.045 | 96.36 |
|
||
| ^1B3u | 3 | 0.9744477 | 26.51607 | 213866.547 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5059435 | 13.76742 | 111041.761 | 98.85 |
|
||
| ^3B3u | 2 | 0.5649611 | 15.37337 | 123994.627 | 98.97 |
|
||
| ^3B3u | 3 | 0.8983519 | 24.44540 | 197165.443 | 99.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5270641 | 14.34214 | 115677.189 | 95.36 |
|
||
| ^1B2u | 2 | 0.6052273 | 16.46907 | 132832.045 | 96.36 |
|
||
| ^1B2u | 3 | 0.9744477 | 26.51607 | 213866.547 | 96.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5059435 | 13.76742 | 111041.761 | 98.85 |
|
||
| ^3B2u | 2 | 0.5649611 | 15.37337 | 123994.627 | 98.97 |
|
||
| ^3B2u | 3 | 0.8983519 | 24.44540 | 197165.443 | 99.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9258323 | 25.19318 | 203196.711 | 95.48 |
|
||
| ^1B1g | 2 | 1.0458233 | 28.45830 | 229531.683 | 95.63 |
|
||
| ^1B1g | 3 | 1.0498944 | 28.56908 | 230425.190 | 95.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9199963 | 25.03437 | 201915.853 | 98.73 |
|
||
| ^3B1g | 2 | 1.0388439 | 28.26838 | 227999.887 | 98.53 |
|
||
| ^3B1g | 3 | 1.0506585 | 28.58987 | 230592.891 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5255473 | 14.30087 | 115344.303 | 95.64 |
|
||
| ^1B1u | 2 | 0.5610267 | 15.26631 | 123131.129 | 95.40 |
|
||
| ^1B1u | 3 | 0.6633850 | 18.05162 | 145596.172 | 96.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4799168 | 13.05920 | 105329.558 | 99.34 |
|
||
| ^3B1u | 2 | 0.5595101 | 15.22504 | 122798.269 | 98.61 |
|
||
| ^3B1u | 3 | 0.6531076 | 17.77196 | 143340.550 | 98.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5176527 | 14.08605 | 113611.626 | 96.29 |
|
||
| ^1B2g | 2 | 0.5868275 | 15.96839 | 128793.738 | 95.66 |
|
||
| ^1B2g | 3 | 0.9296991 | 25.29840 | 204045.363 | 96.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5083219 | 13.83214 | 111563.769 | 99.10 |
|
||
| ^3B2g | 2 | 0.5695348 | 15.49783 | 124998.450 | 98.74 |
|
||
| ^3B2g | 3 | 0.8959477 | 24.37998 | 196637.783 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5176527 | 14.08605 | 113611.626 | 96.29 |
|
||
| ^1B3g | 2 | 0.5868275 | 15.96839 | 128793.738 | 95.66 |
|
||
| ^1B3g | 3 | 0.9296991 | 25.29840 | 204045.363 | 96.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5083219 | 13.83214 | 111563.769 | 99.10 |
|
||
| ^3B3g | 2 | 0.5695348 | 15.49783 | 124998.450 | 98.74 |
|
||
| ^3B3g | 3 | 0.8959477 | 24.37998 | 196637.783 | 98.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9330106 | 25.38851 | 204772.152 | 96.28 |
|
||
| ^1Au | 2 | 1.0991354 | 29.90900 | 241232.333 | 95.42 |
|
||
| ^1Au | 3 | 1.1030351 | 30.01511 | 242088.230 | 96.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9191198 | 25.01052 | 201723.486 | 99.08 |
|
||
| ^3Au | 2 | 1.0905991 | 29.67671 | 239358.832 | 98.73 |
|
||
| ^3Au | 3 | 1.1012629 | 29.96689 | 241699.260 | 98.42 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -104.4478991938
|
||
2 ^1Ag -104.4269180762
|
||
3 ^1Ag -104.3271071532
|
||
1 ^3Ag -104.5176664466
|
||
2 ^3Ag -104.4404400167
|
||
3 ^3Ag -104.3416732311
|
||
1 ^1B3u -104.4694783532
|
||
2 ^1B3u -104.3913150784
|
||
3 ^1B3u -104.0220947161
|
||
1 ^3B3u -104.4905989187
|
||
2 ^3B3u -104.4315813196
|
||
3 ^3B3u -104.0981905478
|
||
1 ^1B2u -104.4694783532
|
||
2 ^1B2u -104.3913150784
|
||
3 ^1B2u -104.0220947161
|
||
1 ^3B2u -104.4905989187
|
||
2 ^3B2u -104.4315813196
|
||
3 ^3B2u -104.0981905478
|
||
1 ^1B1g -104.0707100670
|
||
2 ^1B1g -103.9507191026
|
||
3 ^1B1g -103.9466479880
|
||
1 ^3B1g -104.0765460871
|
||
2 ^3B1g -103.9576984820
|
||
3 ^3B1g -103.9458838870
|
||
1 ^1B1u -104.4709950945
|
||
2 ^1B1u -104.4355157048
|
||
3 ^1B1u -104.3331574349
|
||
1 ^3B1u -104.5166256325
|
||
2 ^3B1u -104.4370323238
|
||
3 ^3B1u -104.3434348065
|
||
1 ^1B2g -104.4788897525
|
||
2 ^1B2g -104.4097149577
|
||
3 ^1B2g -104.0668433217
|
||
1 ^3B2g -104.4882204732
|
||
2 ^3B2g -104.4270075638
|
||
3 ^3B2g -104.1005947439
|
||
1 ^1B3g -104.4788897524
|
||
2 ^1B3g -104.4097149577
|
||
3 ^1B3g -104.0668433217
|
||
1 ^3B3g -104.4882204732
|
||
2 ^3B3g -104.4270075637
|
||
3 ^3B3g -104.1005947439
|
||
1 ^1Au -104.0635318295
|
||
2 ^1Au -103.8974070194
|
||
3 ^1Au -103.8935072664
|
||
1 ^3Au -104.0774225744
|
||
2 ^3Au -103.9059433181
|
||
3 ^3Au -103.8952795442
|
||
|
||
|
||
Total SCF energy: -104.5582614670
|
||
Total RSTAR energy: -104.9965424130
|
||
Total CC3 energy: -105.0058929403
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.5441750 | 14.80775 | 119432.601 | 94.49 |
|
||
| ^1Ag | 2 | 0.5681945 | 15.46136 | 124704.279 | 95.52 |
|
||
| ^1Ag | 3 | 0.6650305 | 18.09640 | 145957.323 | 93.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.4784690 | 13.01980 | 105011.800 | 99.00 |
|
||
| ^3Ag | 2 | 0.5542331 | 15.08145 | 121640.103 | 98.35 |
|
||
| ^3Ag | 3 | 0.6517308 | 17.73450 | 143038.371 | 98.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.5235608 | 14.24681 | 114908.318 | 93.89 |
|
||
| ^1B3u | 2 | 0.6044245 | 16.44723 | 132655.843 | 95.47 |
|
||
| ^1B3u | 3 | 0.9723287 | 26.45841 | 213401.485 | 94.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5045559 | 13.72967 | 110737.227 | 98.49 |
|
||
| ^3B3u | 2 | 0.5639698 | 15.34640 | 123777.062 | 98.69 |
|
||
| ^3B3u | 3 | 0.8968974 | 24.40582 | 196846.230 | 98.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.5235608 | 14.24681 | 114908.318 | 93.89 |
|
||
| ^1B2u | 2 | 0.6044245 | 16.44723 | 132655.843 | 95.47 |
|
||
| ^1B2u | 3 | 0.9723287 | 26.45841 | 213401.485 | 94.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5045559 | 13.72967 | 110737.227 | 98.49 |
|
||
| ^3B2u | 2 | 0.5639698 | 15.34640 | 123777.062 | 98.69 |
|
||
| ^3B2u | 3 | 0.8968974 | 24.40582 | 196846.230 | 98.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9224600 | 25.10141 | 202456.565 | 93.98 |
|
||
| ^1B1g | 2 | 1.0413149 | 28.33562 | 228542.204 | 93.74 |
|
||
| ^1B1g | 3 | 1.0454976 | 28.44944 | 229460.206 | 93.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9177730 | 24.97388 | 201427.900 | 98.28 |
|
||
| ^3B1g | 2 | 1.0349815 | 28.16328 | 227152.178 | 97.84 |
|
||
| ^3B1g | 3 | 1.0460324 | 28.46399 | 229577.578 | 97.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.5235924 | 14.24767 | 114915.247 | 94.60 |
|
||
| ^1B1u | 2 | 0.5576295 | 15.17387 | 122385.533 | 93.97 |
|
||
| ^1B1u | 3 | 0.6622106 | 18.01967 | 145338.425 | 95.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.4801930 | 13.06672 | 105390.186 | 99.18 |
|
||
| ^3B1u | 2 | 0.5569083 | 15.15425 | 122227.243 | 98.15 |
|
||
| ^3B1u | 3 | 0.6522270 | 17.74800 | 143147.276 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.5170638 | 14.07002 | 113482.380 | 95.44 |
|
||
| ^1B2g | 2 | 0.5836561 | 15.88209 | 128097.711 | 94.31 |
|
||
| ^1B2g | 3 | 0.9263175 | 25.20638 | 203303.194 | 94.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.5084199 | 13.83481 | 111585.279 | 98.88 |
|
||
| ^3B2g | 2 | 0.5672218 | 15.43489 | 124490.784 | 98.35 |
|
||
| ^3B2g | 3 | 0.8921727 | 24.27725 | 195809.267 | 98.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.5170638 | 14.07002 | 113482.380 | 95.44 |
|
||
| ^1B3g | 2 | 0.5836561 | 15.88209 | 128097.711 | 94.31 |
|
||
| ^1B3g | 3 | 0.9263175 | 25.20638 | 203303.194 | 94.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.5084199 | 13.83481 | 111585.279 | 98.88 |
|
||
| ^3B3g | 2 | 0.5672218 | 15.43489 | 124490.784 | 98.35 |
|
||
| ^3B3g | 3 | 0.8921727 | 24.27725 | 195809.267 | 98.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.9318904 | 25.35803 | 204526.309 | 95.14 |
|
||
| ^1Au | 2 | 1.0949123 | 29.79408 | 240305.474 | 93.42 |
|
||
| ^1Au | 3 | 1.0991791 | 29.91018 | 241241.918 | 94.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.9185814 | 24.99587 | 201605.306 | 98.79 |
|
||
| ^3Au | 2 | 1.0876576 | 29.59667 | 238713.247 | 98.12 |
|
||
| ^3Au | 3 | 1.0962856 | 29.83145 | 240606.878 | 97.33 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -104.4617179650
|
||
2 ^1Ag -104.4376984323
|
||
3 ^1Ag -104.3408624380
|
||
1 ^3Ag -104.5274239680
|
||
2 ^3Ag -104.4516598438
|
||
3 ^3Ag -104.3541621642
|
||
1 ^1B3u -104.4823321175
|
||
2 ^1B3u -104.4014684404
|
||
3 ^1B3u -104.0335642225
|
||
1 ^3B3u -104.5013370045
|
||
2 ^3B3u -104.4419231429
|
||
3 ^3B3u -104.1089955142
|
||
1 ^1B2u -104.4823321175
|
||
2 ^1B2u -104.4014684404
|
||
3 ^1B2u -104.0335642225
|
||
1 ^3B2u -104.5013370045
|
||
2 ^3B2u -104.4419231429
|
||
3 ^3B2u -104.1089955142
|
||
1 ^1B1g -104.0834329468
|
||
2 ^1B1g -103.9645780316
|
||
3 ^1B1g -103.9603953041
|
||
1 ^3B1g -104.0881198909
|
||
2 ^3B1g -103.9709114522
|
||
3 ^3B1g -103.9598605196
|
||
1 ^1B1u -104.4823005436
|
||
2 ^1B1u -104.4482634162
|
||
3 ^1B1u -104.3436823463
|
||
1 ^3B1u -104.5256999156
|
||
2 ^3B1u -104.4489846404
|
||
3 ^3B1u -104.3536659548
|
||
1 ^1B2g -104.4888291688
|
||
2 ^1B2g -104.4222368184
|
||
3 ^1B2g -104.0795754206
|
||
1 ^3B2g -104.4974729953
|
||
2 ^3B2g -104.4386711854
|
||
3 ^3B2g -104.1137202683
|
||
1 ^1B3g -104.4888291688
|
||
2 ^1B3g -104.4222368184
|
||
3 ^1B3g -104.0795754206
|
||
1 ^3B3g -104.4974729953
|
||
2 ^3B3g -104.4386711854
|
||
3 ^3B3g -104.1137202683
|
||
1 ^1Au -104.0740024978
|
||
2 ^1Au -103.9109806260
|
||
3 ^1Au -103.9067138731
|
||
1 ^3Au -104.0873115675
|
||
2 ^3Au -103.9182353482
|
||
3 ^3Au -103.9096073282
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 64088.372 16065.017
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 00:32:43 2020
|
||
Host name : nazare053.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 17 hours 48 minutes 12 seconds
|
||
Total wall time used in DALTON: 4 hours 27 minutes 46 seconds
|
||
|
||
|
||
Date and time (Linux) : Fri Jan 24 00:32:43 2020
|
||
Host name : nazare053.cluster
|