7993 lines
323 KiB
Plaintext
7993 lines
323 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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Dalton is an experimental code for the evaluation of molecular
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
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the code or for the correctness of the results.
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The code (in whole or part) is provided under a licence and
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is not to be reproduced for further distribution without
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the written permission of the authors or their representatives.
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See the home page "http://daltonprogram.org" for further information.
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
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Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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David P. Tew, University of Bristol, England (CCSD(R12))
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Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 17:20:38 2019
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Host name : nazare063.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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Compilation information
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-----------------------
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Who compiled | blondel-a
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Host | jaws.cluster
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System | Linux-3.10.0-862.9.1.el7.x86_64
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CMake generator | Unix Makefiles
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Processor | x86_64
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64-bit integers | ON
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MPI | OFF
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Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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| ibraries_2018.3.222/linux/bin/intel64/ifort
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Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icc
|
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C compiler version | icc (ICC) 18.0.3 20180410
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C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
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| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
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| ibraries_2018.3.222/linux/bin/intel64/icpc
|
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C++ compiler version | icpc (ICC) 18.0.3 20180410
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Static linking | ON
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Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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.CC
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*CC INP
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.CC2
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.CCSD
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.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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----------------------------
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BASIS
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cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=3.0 Atoms=1
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Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 3.000
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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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Overall default print level: 0
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Print level for DALTON.STAT: 1
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HERMIT 1- and 2-electron integral sections will be executed
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"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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****************************************************************************
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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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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: C(oo,v)
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Symmetry Independent Centres
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----------------------------
|
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3 : 0.00000000 0.00000000 -0.37681195 Isotope 1
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1 : 0.00000000 0.00000000 2.62318805 Isotope 1
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The following elements were found: X Y
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|
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|
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SYMGRP: Point group information
|
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-------------------------------
|
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|
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@ Full point group is: C(oo,v)
|
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@ Represented as: C2v
|
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|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
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* The point group was generated by:
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|
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Reflection in the yz-plane
|
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Reflection in the xz-plane
|
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|
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* Group multiplication table
|
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|
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|
| E C2z Oxz Oyz
|
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-----+--------------------
|
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E | E C2z Oxz Oyz
|
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C2z | C2z E Oyz Oxz
|
|||
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Oxz | Oxz Oyz E C2z
|
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Oyz | Oyz Oxz C2z E
|
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|
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* Character table
|
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|
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| E C2z Oxz Oyz
|
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-----+--------------------
|
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A1 | 1 1 1 1
|
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B1 | 1 -1 1 -1
|
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B2 | 1 -1 -1 1
|
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A2 | 1 1 -1 -1
|
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|
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* Direct product table
|
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|
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| A1 B1 B2 A2
|
|||
|
-----+--------------------
|
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A1 | A1 B1 B2 A2
|
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B1 | B1 A1 A2 B2
|
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B2 | B2 A2 A1 B1
|
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A2 | A2 B2 B1 A1
|
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|
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|
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Isotopic Masses
|
|||
|
---------------
|
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|
|||
|
Li 7.016005
|
|||
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H 1.007825
|
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|
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Total mass: 8.023830 amu
|
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Natural abundance: 92.486 %
|
|||
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|
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Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
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|
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|
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Atoms and basis sets
|
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--------------------
|
|||
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|
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|
Number of atom types : 2
|
|||
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Total number of atoms: 2
|
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|
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Basis set used is "cc-pVDZ" from the basis set library.
|
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|
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label atoms charge prim cont basis
|
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----------------------------------------------------------------------
|
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Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
|||
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H 1 1.0000 7 5 [4s1p|2s1p]
|
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|
----------------------------------------------------------------------
|
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|
total: 2 4.0000 34 20
|
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----------------------------------------------------------------------
|
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|
Cartesian basis used.
|
|||
|
(Note that d, f, ... atomic GTOs are not all normalized.)
|
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|
|||
|
Threshold for neglecting AO integrals: 1.00D-12
|
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|
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|
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|
Cartesian Coordinates (a.u.)
|
|||
|
----------------------------
|
|||
|
|
|||
|
Total number of coordinates: 6
|
|||
|
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3768119464
|
|||
|
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.6231880536
|
|||
|
|
|||
|
|
|||
|
Symmetry Coordinates
|
|||
|
--------------------
|
|||
|
|
|||
|
Number of coordinates in each symmetry: 2 2 2 0
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li z 3
|
|||
|
2 H z 6
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
3 Li x 1
|
|||
|
4 H x 4
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
5 Li y 2
|
|||
|
6 H y 5
|
|||
|
|
|||
|
|
|||
|
Interatomic separations (in Angstrom):
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
Li H
|
|||
|
------ ------
|
|||
|
Li : 0.000000
|
|||
|
H : 1.587532 0.000000
|
|||
|
|
|||
|
|
|||
|
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
|||
|
between atoms 2 and 1, "H " and "Li ".
|
|||
|
|
|||
|
Min HX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
|
|||
|
|
|||
|
|
|||
|
Bond distances (Angstrom):
|
|||
|
--------------------------
|
|||
|
|
|||
|
atom 1 atom 2 distance
|
|||
|
------ ------ --------
|
|||
|
bond distance: H Li 1.587532
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Principal moments of inertia (u*A**2) and principal axes
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
IA 0.000000 0.000000 0.000000 1.000000
|
|||
|
IB 2.220946 0.000000 1.000000 0.000000
|
|||
|
IC 2.220946 1.000000 0.000000 0.000000
|
|||
|
|
|||
|
|
|||
|
Rotational constants
|
|||
|
--------------------
|
|||
|
|
|||
|
@ The molecule is linear.
|
|||
|
|
|||
|
B = 227551.20 MHz ( 7.590291 cm-1)
|
|||
|
|
|||
|
|
|||
|
@ Nuclear repulsion energy : 1.000000000000 Hartree
|
|||
|
|
|||
|
|
|||
|
Symmetry Orbitals
|
|||
|
-----------------
|
|||
|
|
|||
|
Number of orbitals in each symmetry: 11 4 4 1
|
|||
|
|
|||
|
|
|||
|
Symmetry A1 ( 1)
|
|||
|
|
|||
|
1 Li s 1
|
|||
|
2 Li s 2
|
|||
|
3 Li s 3
|
|||
|
4 Li pz 6
|
|||
|
5 Li pz 9
|
|||
|
6 Li dxx 10
|
|||
|
7 Li dyy 13
|
|||
|
8 Li dzz 15
|
|||
|
9 H s 16
|
|||
|
10 H s 17
|
|||
|
11 H pz 20
|
|||
|
|
|||
|
|
|||
|
Symmetry B1 ( 2)
|
|||
|
|
|||
|
12 Li px 4
|
|||
|
13 Li px 7
|
|||
|
14 Li dxz 12
|
|||
|
15 H px 18
|
|||
|
|
|||
|
|
|||
|
Symmetry B2 ( 3)
|
|||
|
|
|||
|
16 Li py 5
|
|||
|
17 Li py 8
|
|||
|
18 Li dyz 14
|
|||
|
19 H py 19
|
|||
|
|
|||
|
|
|||
|
Symmetry A2 ( 4)
|
|||
|
|
|||
|
20 Li dxy 11
|
|||
|
|
|||
|
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
|||
|
|
|||
|
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| Starting in Integral Section (HERMIT) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
***************************************************************************************
|
|||
|
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
|||
|
***************************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*************************************************************************
|
|||
|
****************** Output from HERMIT input processing ******************
|
|||
|
*************************************************************************
|
|||
|
|
|||
|
|
|||
|
Default print level: 1
|
|||
|
|
|||
|
* Nuclear model: Point charge
|
|||
|
|
|||
|
Calculation of one- and two-electron Hamiltonian integrals.
|
|||
|
|
|||
|
The following one-electron property integrals are calculated as requested:
|
|||
|
- overlap integrals
|
|||
|
- dipole length integrals
|
|||
|
- Geometrical derivatives of overlap integrals
|
|||
|
- Geometrical derivatives of one-electron Hamiltonian integrals
|
|||
|
|
|||
|
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
|||
|
|
|||
|
|
|||
|
************************************************************************
|
|||
|
************************** Output from HERINT **************************
|
|||
|
************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Nuclear contribution to dipole moments
|
|||
|
--------------------------------------
|
|||
|
|
|||
|
au Debye C m (/(10**-30)
|
|||
|
|
|||
|
z 1.49275221 3.79419743 12.65608032
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Threshold for neglecting two-electron integrals: 1.00D-12
|
|||
|
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
|||
|
HERMIT - Megabytes written: 0.069
|
|||
|
|
|||
|
Total CPU time used in HERMIT: 0.03 seconds
|
|||
|
Total wall time used in HERMIT: 0.03 seconds
|
|||
|
|
|||
|
|
|||
|
.----------------------------------.
|
|||
|
| End of Integral Section (HERMIT) |
|
|||
|
`----------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.--------------------------------------------.
|
|||
|
| Starting in Wave Function Section (SIRIUS) |
|
|||
|
`--------------------------------------------'
|
|||
|
|
|||
|
NCCEXCI for singlet: 3 3 3 3
|
|||
|
NCCEXCI for triplet: 3 3 3 3
|
|||
|
|
|||
|
*** Output from Huckel module :
|
|||
|
|
|||
|
Using EWMO model: T
|
|||
|
Using EHT model: F
|
|||
|
Number of Huckel orbitals each symmetry: 4 1 1 0
|
|||
|
|
|||
|
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
|||
|
which normally is better than Extended Huckel Theory.
|
|||
|
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 1
|
|||
|
-2.483663 -0.580636 -0.169554 -0.070147
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 2
|
|||
|
-0.130000
|
|||
|
|
|||
|
Huckel EWMO eigenvalues for symmetry : 3
|
|||
|
-0.130000
|
|||
|
|
|||
|
**********************************************************************
|
|||
|
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
|||
|
**********************************************************************
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:38 2019
|
|||
|
Host name : nazare063.cluster
|
|||
|
|
|||
|
Title lines from ".mol" input file:
|
|||
|
CO/Scan
|
|||
|
Dalton Run w/o symmetry
|
|||
|
|
|||
|
Print level on unit LUPRI = 2 is 0
|
|||
|
Print level on unit LUW4 = 2 is 5
|
|||
|
|
|||
|
@ (Integral direct) CC calculation.
|
|||
|
|
|||
|
@ This is a combination run starting with
|
|||
|
@ a restricted, closed shell Hartree-Fock calculation
|
|||
|
|
|||
|
|
|||
|
Initial molecular orbitals are obtained according to
|
|||
|
".MOSTART EWMO " input option
|
|||
|
|
|||
|
Wave function specification
|
|||
|
============================
|
|||
|
|
|||
|
For the specification of the Coupled Cluster: see later.
|
|||
|
|
|||
|
@ Wave function type --- CC ---
|
|||
|
@ Number of closed shell electrons 4
|
|||
|
@ Number of electrons in active shells 0
|
|||
|
@ Total charge of the molecule 0
|
|||
|
|
|||
|
@ Spin multiplicity and 2 M_S 1 0
|
|||
|
@ Total number of symmetries 4 (point group: C2v)
|
|||
|
@ Reference state symmetry 1 (irrep name : A1 )
|
|||
|
|
|||
|
Orbital specifications
|
|||
|
======================
|
|||
|
@ Abelian symmetry species All | 1 2 3 4
|
|||
|
@ | A1 B1 B2 A2
|
|||
|
--- | --- --- --- ---
|
|||
|
@ Total number of orbitals 20 | 11 4 4 1
|
|||
|
@ Number of basis functions 20 | 11 4 4 1
|
|||
|
|
|||
|
** Automatic occupation of RHF orbitals **
|
|||
|
|
|||
|
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
|||
|
-- Initial occupation of symmetries is :
|
|||
|
@ Occupied SCF orbitals 2 | 2 0 0 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 4 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 )
|
|||
|
@ 1 -7.94048132814 5.66D-01 -7.94D+00 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.966202
|
|||
|
@ MULPOP Li 0.62; H -0.62;
|
|||
|
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 2 -7.98003884327 1.47D-01 -3.96D-02 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.993924
|
|||
|
@ MULPOP Li 0.31; H -0.31;
|
|||
|
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 3 -7.98342493495 2.45D-02 -3.39D-03 2 0 0 0
|
|||
|
Virial theorem: -V/T = 1.999955
|
|||
|
@ MULPOP Li 0.16; H -0.16;
|
|||
|
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 4 -7.98359476087 3.20D-03 -1.70D-04 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.000512
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 5 -7.98359925470 7.68D-04 -4.49D-06 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.000464
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 6 -7.98359966500 1.92D-04 -4.10D-07 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.000451
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 7 -7.98359968811 1.27D-05 -2.31D-08 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.000445
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 8 -7.98359968817 1.57D-06 -5.85D-11 2 0 0 0
|
|||
|
Virial theorem: -V/T = 2.000444
|
|||
|
@ MULPOP Li 0.11; H -0.11;
|
|||
|
-----------------------------------------------------------------------------
|
|||
|
@ 9 -7.98359968817 3.21D-07 -9.11D-13 2 0 0 0
|
|||
|
|
|||
|
@ *** DIIS converged in 9 iterations !
|
|||
|
@ Converged SCF energy, gradient: -7.983599688167 3.21D-07
|
|||
|
- total time used in SIRFCK : 0.00 seconds
|
|||
|
|
|||
|
|
|||
|
*** SCF orbital energy analysis ***
|
|||
|
|
|||
|
Number of electrons : 4
|
|||
|
Orbital occupations : 2 0 0 0
|
|||
|
|
|||
|
Sym Hartree-Fock orbital energies
|
|||
|
|
|||
|
1 A1 -2.44968280 -0.30083397 0.00188660 0.10037918 0.15038711
|
|||
|
0.28707770 0.36721556 0.59424139 0.72954480 0.92761111
|
|||
|
2.01975525
|
|||
|
|
|||
|
2 B1 0.04283984 0.17884301 0.36360668 1.78661220
|
|||
|
|
|||
|
3 B2 0.04283984 0.17884301 0.36360668 1.78661220
|
|||
|
|
|||
|
4 A2 0.36721556
|
|||
|
|
|||
|
E(LUMO) : 0.00188660 au (symmetry 1)
|
|||
|
- E(HOMO) : -0.30083397 au (symmetry 1)
|
|||
|
------------------------------------------
|
|||
|
gap : 0.30272057 au
|
|||
|
|
|||
|
--- Writing SIRIFC interface file
|
|||
|
|
|||
|
CPU and wall time for SCF : 0.018 0.005
|
|||
|
|
|||
|
|
|||
|
.-----------------------------------.
|
|||
|
| --- Final results from SIRIUS --- |
|
|||
|
`-----------------------------------'
|
|||
|
|
|||
|
|
|||
|
@ Spin multiplicity: 1
|
|||
|
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
|||
|
@ Total charge of molecule: 0
|
|||
|
|
|||
|
@ Final HF energy: -7.983599688167
|
|||
|
@ Nuclear repulsion: 1.000000000000
|
|||
|
@ Electronic energy: -8.983599688167
|
|||
|
|
|||
|
@ Final gradient norm: 0.000000320577
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:38 2019
|
|||
|
Host name : nazare063.cluster
|
|||
|
|
|||
|
|
|||
|
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
|||
|
|
|||
|
File label for MO orbitals: 9Oct19 FOCKDIIS
|
|||
|
|
|||
|
(Only coefficients > 0.0100 are printed.)
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 1 (A1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4 5 6 7
|
|||
|
1 Li :s 0.9985 -0.0251 0.1281 -0.0131 -0.3966 -0.2808 -0.0000
|
|||
|
2 Li :s -0.0013 0.3103 0.0703 0.0280 -1.3047 -0.8372 -0.0000
|
|||
|
3 Li :s -0.0040 0.1110 -0.8191 0.7042 1.6362 0.4384 0.0000
|
|||
|
4 Li :pz -0.0143 0.2801 0.2007 -0.3373 0.7720 -0.7974 -0.0000
|
|||
|
5 Li :pz 0.0028 0.0076 0.4925 1.1105 -0.3004 0.2637 -0.0000
|
|||
|
6 Li :dxx -0.0002 -0.0205 0.0055 -0.0125 -0.0655 -0.2179 -0.5000
|
|||
|
7 Li :dyy -0.0002 -0.0205 0.0055 -0.0125 -0.0655 -0.2179 0.5000
|
|||
|
8 Li :dzz -0.0045 0.0286 -0.0266 0.0280 -0.0747 0.3282 -0.0000
|
|||
|
9 H :s 0.0064 0.6722 0.1166 -0.1633 0.0355 0.1697 0.0000
|
|||
|
10 H :s 0.0102 -0.0950 0.0395 -0.5023 -0.3375 0.4295 -0.0000
|
|||
|
11 H :pz -0.0015 -0.0129 -0.0006 0.0067 0.0118 0.0092 -0.0000
|
|||
|
|
|||
|
Orbital 8 9 10 11
|
|||
|
1 Li :s -1.0198 -0.6874 -0.0863 0.8331
|
|||
|
2 Li :s -2.5481 -3.2774 -0.7180 2.3340
|
|||
|
3 Li :s -0.0616 -0.4498 0.2091 -0.0070
|
|||
|
4 Li :pz -2.3855 0.4484 -0.2892 1.4376
|
|||
|
5 Li :pz -0.0204 -0.0495 0.2916 -0.1249
|
|||
|
6 Li :dxx 0.5205 0.9602 0.3000 -0.4560
|
|||
|
7 Li :dyy 0.5205 0.9602 0.3000 -0.4560
|
|||
|
8 Li :dzz -0.8405 1.2373 -0.0663 0.1315
|
|||
|
9 H :s -0.1496 -0.3878 2.4179 0.0817
|
|||
|
10 H :s 3.8709 -0.2169 -2.3292 -2.0403
|
|||
|
11 H :pz -0.0141 0.0259 -0.0297 1.1874
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 2 (B1 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :px 0.0807 -1.2693 0.1547 -0.2011
|
|||
|
2 Li :px 0.9457 0.8655 -0.0541 0.0566
|
|||
|
3 Li :dxz -0.0528 0.1199 0.9929 -0.3028
|
|||
|
4 H :px 0.0076 -0.0106 -0.0037 1.0584
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 3 (B2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1 2 3 4
|
|||
|
1 Li :py 0.0807 -1.2693 0.1547 -0.2011
|
|||
|
2 Li :py 0.9457 0.8655 -0.0541 0.0566
|
|||
|
3 Li :dyz -0.0528 0.1199 0.9929 -0.3028
|
|||
|
4 H :py 0.0076 -0.0106 -0.0037 1.0584
|
|||
|
|
|||
|
Molecular orbitals for symmetry species 4 (A2 )
|
|||
|
------------------------------------------------
|
|||
|
|
|||
|
Orbital 1
|
|||
|
1 Li :dxy 1.0000
|
|||
|
|
|||
|
Total CPU time used in SIRIUS : 0.05 seconds
|
|||
|
Total wall time used in SIRIUS : 0.01 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:20:38 2019
|
|||
|
Host name : nazare063.cluster
|
|||
|
|
|||
|
NOTE: 1 informational messages have been issued.
|
|||
|
Check output, result, and error files for "INFO".
|
|||
|
|
|||
|
|
|||
|
.---------------------------------------.
|
|||
|
| End of Wave Function Section (SIRIUS) |
|
|||
|
`---------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
.------------------------------------------.
|
|||
|
| Starting in Coupled Cluster Section (CC) |
|
|||
|
`------------------------------------------'
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* START OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster MP2 energy : -8.0076496014576684
|
|||
|
Iter. 1: Coupled cluster CC2 energy : -8.0076474871414565
|
|||
|
Iter. 2: Coupled cluster CC2 energy : -8.0077813655986301
|
|||
|
Iter. 3: Coupled cluster CC2 energy : -8.0077954221756773
|
|||
|
Iter. 4: Coupled cluster CC2 energy : -8.0077922477747094
|
|||
|
Iter. 5: Coupled cluster CC2 energy : -8.0077925539714201
|
|||
|
Iter. 6: Coupled cluster CC2 energy : -8.0077925900795055
|
|||
|
Iter. 7: Coupled cluster CC2 energy : -8.0077925848313587
|
|||
|
|
|||
|
CC2 energy converged to within 0.10D-07 is -8.007792584831
|
|||
|
Final 2-norm of the CC vector function: 1.43612081D-06
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9835996882
|
|||
|
|
|||
|
Total MP2 energy: -8.0076496015
|
|||
|
|
|||
|
Total CC2 energy: -8.0077925848
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1379459874 3.7537012631
|
|||
|
2 0.2483001895 6.7565918557
|
|||
|
3 0.2819007630 7.6709099710
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.869846597442170
|
|||
|
@@ 1 2 -7.759492395336625
|
|||
|
@@ 1 3 -7.725891821833152
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.7537 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.9490 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.0510 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.8667
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.940873 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.236125 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.099800 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.125769 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.079030 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.064204 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9885
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195907
|
|||
|
|
|||
|
Printed all double excitations greater than 0.040254
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.7566 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.2761 %
|
|||
|
|
|||
|
Double Excitation Contribution : 2.7239 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.9759
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.967985 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.052054 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118573 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.039292 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.050417 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.056050 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9803
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197257
|
|||
|
|
|||
|
Printed all double excitations greater than 0.033009
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6709 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.6437 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.3563 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.6857
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.251647 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.933457 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.110890 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.120724 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.083237 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.069868 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195595
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041743
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 10
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 11
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 12
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 1
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1176628013 3.2017676924
|
|||
|
2 0.2143342638 5.8323320014
|
|||
|
3 0.2822681304 7.6809065454
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.890129783568075
|
|||
|
@@ 1 2 -7.793458321039088
|
|||
|
@@ 1 3 -7.725524454472424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.2018 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.4904 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0014 % / 0.5082 %
|
|||
|
|
|||
|
||T1||/||T2|| : 13.9720
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.898402 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.337846 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.041936 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037528 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.033178 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9620
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199490
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.014278
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.8323 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3911 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0007 % / 0.6081 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7767
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.313053 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.895413 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.247934 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.057831 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.019654 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.022318 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.032899 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9831
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015606
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6809 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.9908 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0014 % / 1.0078 %
|
|||
|
|
|||
|
||T1||/||T2|| : 9.9041
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.260508 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.944013 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.037849 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.041039 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.057342 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042509 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.034767 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9841
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198988
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.020092
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1751647120 4.7664742780
|
|||
|
2 0.2804152994 7.6304884504
|
|||
|
3 0.4469125059 12.1611079065
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.832627872840808
|
|||
|
@@ 2 2 -7.727377285430268
|
|||
|
@@ 2 3 -7.560880078923215
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2645 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7355 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4852
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.913258 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.339984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.102616 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.126146 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.087357 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067983 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.049180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195207
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.343313 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.915044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.066888 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.090085 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.099438 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.097650 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195748
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6359 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3597
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.980721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.053451 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.046157 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.064400 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.085975 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.082490 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196607
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036683
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.250
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 2
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1584042904 4.3104000068
|
|||
|
2 0.2709656950 7.3733516349
|
|||
|
3 0.4010697808 10.9136639001
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.849388294424426
|
|||
|
@@ 2 2 -7.736826889811363
|
|||
|
@@ 2 3 -7.606722804040492
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3914 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 0.6074 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.874263 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.440647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032387 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047181 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030709 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 0.8545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7650
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.463504 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.862288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027221 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.038661 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.022207 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019586 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.034589 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.045584 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.031255 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199143
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018499
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9137 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3552 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0009 % / 0.6439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4129
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | -0.239346 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.963310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021683 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019252 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.036380 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.041058 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031237 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025885 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199354
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016060
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 90
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1751647120 4.7664742780
|
|||
|
2 0.2804152994 7.6304884504
|
|||
|
3 0.4469125059 12.1611079065
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.832627872840807
|
|||
|
@@ 3 2 -7.727377285430269
|
|||
|
@@ 3 3 -7.560880078923215
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.7665 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.2645 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.7355 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.4852
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.913258 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.339984 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.102616 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.126146 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.087357 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067983 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.049180 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195207
|
|||
|
|
|||
|
Printed all double excitations greater than 0.043522
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.6305 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.7935 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.2065 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.7721
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.343313 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.915044 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.066888 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.090085 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.099438 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.097650 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.069459 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9960
|
|||
|
|
|||
|
Printed all single excitations greater than 0.195748
|
|||
|
|
|||
|
Printed all double excitations greater than 0.041019
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 12.1611 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 96.6359 %
|
|||
|
|
|||
|
Double Excitation Contribution : 3.3641 %
|
|||
|
|
|||
|
||T1||/||T2|| : 5.3597
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.980721 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.053451 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.046157 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.064400 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.085975 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.082490 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077449 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
Printed all single excitations greater than 0.196607
|
|||
|
|
|||
|
Printed all double excitations greater than 0.036683
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 5
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 6
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.250
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 3
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1584042904 4.3104000068
|
|||
|
2 0.2709656950 7.3733516349
|
|||
|
3 0.4010697808 10.9136639001
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.849388294424425
|
|||
|
@@ 3 2 -7.736826889811364
|
|||
|
@@ 3 3 -7.606722804040494
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.3104 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3914 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 0.6074 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.7795
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.874263 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.440647 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.032387 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.047181 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.030709 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.030918 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9817
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199390
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.015602
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3734 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.1445 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 0.8545 %
|
|||
|
|
|||
|
||T1||/||T2|| : 10.7650
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.463504 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.862288 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027221 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.038661 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.022207 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.019586 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.034589 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.045584 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.031255 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029134 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9832
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199143
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.018499
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.9137 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3552 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0009 % / 0.6439 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.4129
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | -0.239346 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.963310 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021683 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019252 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.036380 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.041058 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031237 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025885 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9954
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199354
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016060
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 39
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 47
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4340078842 11.8099552872
|
|||
|
2 0.6880991424 18.7241301378
|
|||
|
3 0.8233507910 22.4045147122
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.573784700628030
|
|||
|
@@ 4 2 -7.319693442451745
|
|||
|
@@ 4 3 -7.184441793878382
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8100 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 95.0543 %
|
|||
|
|
|||
|
Double Excitation Contribution : 4.9457 %
|
|||
|
|
|||
|
||T1||/||T2|| : 4.3840
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.974957 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.055878 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.044921 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.044921 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.052016 |
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.094035 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.106606 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.104124 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069759 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9982
|
|||
|
|
|||
|
Printed all single excitations greater than 0.194992
|
|||
|
|
|||
|
Printed all double excitations greater than 0.044478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7241 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.2671 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.7329 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0517
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.051680 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998458 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010336
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199733
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4045 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.707102 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707111 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
Converging for 3 roots.
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no. 2
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.139
|
|||
|
Start vector guessed from diagonal
|
|||
|
... selected element no.147
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC2 right excitation energies:
|
|||
|
====================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4332550961 11.7894708806
|
|||
|
2 0.6873476077 18.7036798391
|
|||
|
3 0.8233508722 22.4045169230
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.574537488744160
|
|||
|
@@ 4 2 -7.320444977126435
|
|||
|
@@ 4 3 -7.184441712632576
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.7895 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 99.3299 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0008 % / 0.6693 %
|
|||
|
|
|||
|
||T1||/||T2|| : 12.1748
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.996643 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.037693 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.048150 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.039491 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034944 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9999
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.199329
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.016372
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.7037 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 22.4045 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0001 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0000 % / 99.9999 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0009
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 1.000000 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0077925848313587
|
|||
|
Iter. 1: Coupled cluster CCSD energy : -8.0134952329730886
|
|||
|
Iter. 2: Coupled cluster CCSD energy : -8.0158590353948806
|
|||
|
Iter. 3: Coupled cluster CCSD energy : -8.0160085811626587
|
|||
|
Iter. 4: Coupled cluster CCSD energy : -8.0160915649459241
|
|||
|
Iter. 5: Coupled cluster CCSD energy : -8.0160819263829985
|
|||
|
Iter. 6: Coupled cluster CCSD energy : -8.0160812416877842
|
|||
|
Iter. 7: Coupled cluster CCSD energy : -8.0160839230592753
|
|||
|
Iter. 8: Coupled cluster CCSD energy : -8.0160845284779771
|
|||
|
Iter. 9: Coupled cluster CCSD energy : -8.0160844780471443
|
|||
|
Iter. 10: Coupled cluster CCSD energy : -8.0160844617687808
|
|||
|
Iter. 11: Coupled cluster CCSD energy : -8.0160844665268520
|
|||
|
|
|||
|
CCSD energy converged to within 0.10D-07 is -8.016084466527
|
|||
|
Final 2-norm of the CC vector function: 4.49629782D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9835996882
|
|||
|
|
|||
|
Total RSTAR energy: -8.0077925848
|
|||
|
|
|||
|
Total CCSD energy: -8.0160844665
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
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 0.1285117998 3.4969839599
|
|||
|
2 0.2390223271 6.5041283786
|
|||
|
3 0.2748291416 7.4784813635
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.887572666724934
|
|||
|
@@ 1 2 -7.777062139385850
|
|||
|
@@ 1 3 -7.741255324950476
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4970 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5713 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4287 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0993
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.910238 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.235534 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123497 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184479 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141435 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126133 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9845
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190338
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061413
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5041 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7914 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2086 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5878
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.939827 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.094200 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.172623 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105248 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117741 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192657
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053698
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4785 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1993 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8007 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2191
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.260327 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.905332 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.127530 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.165842 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.138381 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131143 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9836
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190997
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059332
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
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 0.1146083183 3.1186509833
|
|||
|
2 0.2115137304 5.7555813837
|
|||
|
3 0.2744852678 7.4691240824
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.901476148213817
|
|||
|
@@ 1 2 -7.804570736124705
|
|||
|
@@ 1 3 -7.741599198714465
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1187 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7161 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0020 % / 1.2820 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7685
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.906036 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.307474 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.198921 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061506 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058573 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060966 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198712
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022662
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7556 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5276 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0008 % / 1.4716 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1801
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.255539 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.909980 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.245121 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.081662 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.027472 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043687 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054927 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198522
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024269
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4691 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6508 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0018 % / 2.3474 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4473
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.270410 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.932954 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040401 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.060985 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.084406 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.070489 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.066976 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9826
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197637
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030654
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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 0.1657290396 4.5097165721
|
|||
|
2 0.2714630350 7.3868849455
|
|||
|
3 0.4365394401 11.8788424273
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.850355426898048
|
|||
|
@@ 2 2 -7.744621431478152
|
|||
|
@@ 2 3 -7.579545026430628
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0594 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9406 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0099
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.879614 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.350884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126041 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169295 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134653 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129212 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066642 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189799
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063058
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3869 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6911 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1213
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.363184 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.878570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076823 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126499 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.151894 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151276 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190464
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0071 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1812
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.949908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.114924 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163185 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.154849 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190795
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059976
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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 0.1523309977 4.1451373062
|
|||
|
2 0.2639028773 7.1811625889
|
|||
|
3 0.3945080500 10.7351101227
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.863753468802490
|
|||
|
@@ 2 2 -7.752181589206013
|
|||
|
@@ 2 3 -7.621576416517936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1390 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.8594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2619
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.870708 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.438407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053237 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074260 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057193 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058877 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030311 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8381 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.1605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7272
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.457525 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.860773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031648 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046495 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032570 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035917 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055443 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074599 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059324 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197826
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029407
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0648 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 1.9341 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1186
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | -0.209647 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.964454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030877 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029819 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063303 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073408 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057195 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198055
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027822
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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 0.1657290396 4.5097165721
|
|||
|
2 0.2714630350 7.3868849455
|
|||
|
3 0.4365394401 11.8788424273
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.850355426898049
|
|||
|
@@ 3 2 -7.744621431478154
|
|||
|
@@ 3 3 -7.579545026430629
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5097 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0594 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9406 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0099
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.879614 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.350884 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126041 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169295 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134653 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129212 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066642 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073771 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189799
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063058
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3869 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6911 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3089 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1213
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.363184 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.878570 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.076823 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126499 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.151894 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151276 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128897 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190464
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061021
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8788 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.0071 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.9929 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1812
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.949908 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.114924 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163185 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.154849 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145991 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190795
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059976
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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 0.1523309977 4.1451373062
|
|||
|
2 0.2639028773 7.1811625889
|
|||
|
3 0.3945080500 10.7351101227
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.863753468802490
|
|||
|
@@ 3 2 -7.752181589206014
|
|||
|
@@ 3 3 -7.621576416517936
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1451 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1390 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.8594 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2619
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.870708 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.438407 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053237 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074260 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057193 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058877 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030311 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198130
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027284
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1812 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8381 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.1605 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7272
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.457525 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.860773 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031648 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046495 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032570 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035917 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055443 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074599 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059324 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057109 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197826
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029407
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7351 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0648 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 1.9341 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1186
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | -0.209647 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.964454 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030877 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029819 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063303 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073408 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057195 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.050986 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198055
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027822
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
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 0.4221888413 11.4883427687
|
|||
|
2 0.5840506182 15.8928257712
|
|||
|
3 0.6782544228 18.4562416901
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.593895625267115
|
|||
|
@@ 4 2 -7.432033848279589
|
|||
|
@@ 4 3 -7.337830043755823
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4883 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1587 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.8413 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8678
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.944238 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.124838 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164317 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.143912 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132552 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9861
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188848
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065852
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8928 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6679 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3321 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0820
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.081722 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.604854 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.423153 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.263517 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.423153 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.263517 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9325
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016345
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199331
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4562 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630069 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.304774 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630069 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.304774 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9898
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
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 0.4227924887 11.5047688508
|
|||
|
2 0.5697713414 15.5042668827
|
|||
|
3 0.6831810179 18.5903011628
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.593291977837575
|
|||
|
@@ 4 2 -7.446313125124368
|
|||
|
@@ 4 3 -7.332903448636912
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5048 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7227 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0009 % / 2.2764 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5506
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.988548 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066280 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086568 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074779 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069442 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197710
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030182
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.5043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0031 % / 99.9969 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.601980 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.429012 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.280679 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.429010 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.216607 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.280682 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9669
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5903 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1522 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0014 % / 99.8464 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.039018 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628318 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.301832 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628325 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.301820 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007804
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199848
|
|||
|
|
|||
|
|
|||
|
CCR12 ANSATZ = 0
|
|||
|
|
|||
|
CCR12 APPROX = 0
|
|||
|
|
|||
|
|
|||
|
|
|||
|
*******************************************************************
|
|||
|
* *
|
|||
|
*---------- >---------*
|
|||
|
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
|||
|
*---------- >---------*
|
|||
|
* *
|
|||
|
*******************************************************************
|
|||
|
|
|||
|
|
|||
|
The Direct Coupled Cluster Energy Program
|
|||
|
-----------------------------------------
|
|||
|
|
|||
|
|
|||
|
Number of t1 amplitudes : 18
|
|||
|
Number of t2 amplitudes : 246
|
|||
|
Total number of amplitudes in ccsd : 264
|
|||
|
|
|||
|
Iter. 1: Coupled cluster RSTAR energy : -8.0160844665268520
|
|||
|
Iter. 1: Coupled cluster CC3 energy : -8.0160961073805144
|
|||
|
Iter. 2: Coupled cluster CC3 energy : -8.0160982723964942
|
|||
|
Iter. 3: Coupled cluster CC3 energy : -8.0160991980650032
|
|||
|
Iter. 4: Coupled cluster CC3 energy : -8.0160996079484779
|
|||
|
Iter. 5: Coupled cluster CC3 energy : -8.0160996721729543
|
|||
|
Iter. 6: Coupled cluster CC3 energy : -8.0160996474862767
|
|||
|
Iter. 7: Coupled cluster CC3 energy : -8.0160996470311190
|
|||
|
|
|||
|
CC3 energy converged to within 0.10D-07 is -8.016099647031
|
|||
|
Final 2-norm of the CC vector function: 3.41814292D-07
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+-------------------------------------------------------+
|
|||
|
! Final results from the Coupled Cluster energy program !
|
|||
|
+-------------------------------------------------------+
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9835996882
|
|||
|
|
|||
|
Total RSTAR energy: -8.0160844665
|
|||
|
|
|||
|
Total CC3 energy: -8.0160996470
|
|||
|
|
|||
|
|
|||
|
|
|||
|
|
|||
|
+--------------------------------------------+
|
|||
|
! 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: 264
|
|||
|
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= 0.274829
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1284280028 3.4947037278
|
|||
|
2 0.2390103309 6.5038019442
|
|||
|
3 0.2747866761 7.4773258196
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.887671644219156
|
|||
|
@@ 1 2 -7.777089316134351
|
|||
|
@@ 1 3 -7.741312970914080
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5291 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.909943 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.235638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123873 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184938 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141700 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190294
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7741 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5832
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.939738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.094401 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.172878 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105393 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1676 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.260560 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.905191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.127879 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.166196 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.138641 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059439
|
|||
|
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= 0.274787
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128428 3.494704
|
|||
|
2 0.239010 6.503802
|
|||
|
3 0.274787 7.477326
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.741312970355272
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5291 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.909943 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.235638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123873 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184938 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141700 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190294
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061550
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7741 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5832
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.939738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.094401 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.172878 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105393 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053762
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4773 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 91.1676 %
|
|||
|
|
|||
|
Double Excitation Contribution : 8.8324 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.2128
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.260560 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.905191 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.127879 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.166196 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.138641 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131233 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9837
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190963
|
|||
|
|
|||
|
Printed all double excitations greater than 0.059439
|
|||
|
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= 0.239010
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128429 3.494722
|
|||
|
2 0.239010 6.503801
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.777089333045645
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4947 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5291 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.909943 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.235638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123873 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184938 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141700 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190294
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061549
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 6.5038 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 92.7741 %
|
|||
|
|
|||
|
Double Excitation Contribution : 7.2259 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.5832
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 2 2 | 11 | | 0.939738 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.094401 |
|
|||
|
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.172878 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.105393 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.117792 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9731
|
|||
|
|
|||
|
Printed all single excitations greater than 0.192639
|
|||
|
|
|||
|
Printed all double excitations greater than 0.053762
|
|||
|
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.128429
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.128431 3.494775
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.887669040903124
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.4948 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.5291 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.4709 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0917
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.909943 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.235638 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.123873 |
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.184938 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.141700 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126220 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9844
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190294
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061549
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 1
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 510
|
|||
|
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= 0.274485
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1146137427 3.1187985881
|
|||
|
2 0.2115223502 5.7558159394
|
|||
|
3 0.2744416786 7.4679379608
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 1 1 -7.901485904340569
|
|||
|
@@ 1 2 -7.804577296863322
|
|||
|
@@ 1 3 -7.741657968387171
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0020 % / 1.2866 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.906031 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.307312 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.199135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061646 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058690 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5236 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0008 % / 1.4755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1691
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.255360 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.909980 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.245189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.081822 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.027518 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043711 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198518
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6405 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 2.3576 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4329
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.270525 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.932835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040485 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.061213 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.084607 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.070635 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197626
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030721
|
|||
|
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= 0.274442
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114614 3.118799
|
|||
|
2 0.211522 5.755816
|
|||
|
3 0.274442 7.467938
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 3 -7.741657968608424
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0020 % / 1.2866 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.906031 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.307312 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.199135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061646 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058690 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5236 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0008 % / 1.4755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1691
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.255360 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.909980 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.245189 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.081822 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.027518 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043711 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198518
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024301
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.4679 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.6405 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0019 % / 2.3576 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.4329
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | -0.270525 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.932835 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.040485 |
|
|||
|
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.061213 |
|
|||
|
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.084607 |
|
|||
|
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.070635 |
|
|||
|
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067034 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9825
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197626
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030721
|
|||
|
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= 0.211522
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114613 3.118785
|
|||
|
2 0.211522 5.755806
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 2 -7.804577651031458
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0020 % / 1.2866 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.906031 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.307312 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.199135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061646 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058690 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022704
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 5.7558 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.5237 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0008 % / 1.4755 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.1691
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.255358 |
|
|||
|
| 1 1 | 2 2 | 11 | | 0.909981 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.245188 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.081822 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.027518 |
|
|||
|
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.043711 |
|
|||
|
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054939 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9827
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198518
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.024301
|
|||
|
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.114613
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.114613 3.118766
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 1 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 1 1 -7.901487102444241
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 3.1188 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.7114 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0020 % / 1.2866 %
|
|||
|
|
|||
|
||T1||/||T2|| : 8.7522
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 1 1 | 1 2 | 10 | | 0.906031 |
|
|||
|
| 1 1 | 2 2 | 11 | | -0.307312 |
|
|||
|
| 1 1 | 3 2 | 12 | | 0.199135 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.061646 |
|
|||
|
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.058690 |
|
|||
|
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.060993 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9828
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198707
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.022704
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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= 0.436539
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1656791915 4.5083601351
|
|||
|
2 0.2714006462 7.3851872584
|
|||
|
3 0.4365154219 11.8781888597
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.850420455546437
|
|||
|
@@ 2 2 -7.744699000836246
|
|||
|
@@ 2 3 -7.579584225100244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.879308 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.351178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126383 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169559 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134855 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129258 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066842 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.363529 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.878275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077011 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126795 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152135 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151435 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9785 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1756
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.949771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115209 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163459 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.155100 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060072
|
|||
|
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= 0.436515
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165679 4.508360
|
|||
|
2 0.271401 7.385187
|
|||
|
3 0.436515 11.878189
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.579584224887800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.879308 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.351178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126383 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169559 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134855 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129258 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066842 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.363529 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.878275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077011 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126795 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152135 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151435 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9785 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1756
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 3 2 | 7 | | 0.949771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115209 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163459 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.155100 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060072
|
|||
|
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= 0.271401
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165682 4.508426
|
|||
|
2 0.271403 7.385259
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.744696378095416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.879314 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.351165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126384 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169560 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134856 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129259 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066840 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3853 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.363516 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.878280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077009 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126796 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152136 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151436 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061110
|
|||
|
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.165682
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165683 4.508466
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.850416561334209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.879314 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.351165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126384 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169560 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134856 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129259 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066840 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063162
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 2
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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= 0.394508
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1523032723 4.1443828591
|
|||
|
2 0.2638666746 7.1801774636
|
|||
|
3 0.3944817290 10.7343938924
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 2 1 -7.863796374727245
|
|||
|
@@ 2 2 -7.752232972399189
|
|||
|
@@ 2 3 -7.621617918003661
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.870557 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.438632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074389 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058899 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030401 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.1676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7158
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.457719 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.860649 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059420 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197819
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0567 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 1.9422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | -0.209461 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.964459 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031009 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029907 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063491 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073532 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057264 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051024 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198047
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027881
|
|||
|
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= 0.394482
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152303 4.144383
|
|||
|
2 0.263867 7.180177
|
|||
|
3 0.394482 10.734394
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 3 -7.621617918126039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.870557 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.438632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074389 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058899 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030401 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.1676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7158
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.457719 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.860649 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059420 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197819
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0567 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 1.9422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 2 2 | 6 | | -0.209461 |
|
|||
|
| 2 1 | 3 2 | 7 | | -0.964459 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031009 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029907 |
|
|||
|
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063491 |
|
|||
|
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073532 |
|
|||
|
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057264 |
|
|||
|
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051024 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198047
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027881
|
|||
|
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= 0.263867
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152303 4.144372
|
|||
|
2 0.263866 7.180170
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 2 -7.752233237830832
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.870560 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.438626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074390 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058900 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030400 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.1676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7158
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.457713 |
|
|||
|
| 2 1 | 2 2 | 6 | | 0.860652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 |
|
|||
|
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059421 |
|
|||
|
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057128 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197819
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029456
|
|||
|
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.152303
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152303 4.144363
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 2 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 2 1 -7.863797093220967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 2 1 | 1 2 | 5 | | 0.870560 |
|
|||
|
| 2 1 | 2 2 | 6 | | -0.438626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
|
|||
|
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074390 |
|
|||
|
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
|
|||
|
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058900 |
|
|||
|
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030400 |
|
|||
|
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027333
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 168
|
|||
|
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= 0.436539
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1656791915 4.5083601351
|
|||
|
2 0.2714006462 7.3851872584
|
|||
|
3 0.4365154219 11.8781888597
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.850420455546435
|
|||
|
@@ 3 2 -7.744699000836247
|
|||
|
@@ 3 3 -7.579584225100244
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.879308 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.351178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126383 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169559 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134855 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129258 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066842 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.363529 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.878275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077011 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126795 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152135 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151435 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9785 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1756
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.949771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115209 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163459 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.155100 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060072
|
|||
|
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= 0.436515
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165679 4.508360
|
|||
|
2 0.271401 7.385187
|
|||
|
3 0.436515 11.878189
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.579584224887800
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.879308 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.351178 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126383 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169559 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134855 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129258 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066842 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073926 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3852 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.363529 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.878275 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077011 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126795 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152135 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151435 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128960 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061110
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.8782 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.9785 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.0215 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1756
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 3 2 | 7 | | 0.949771 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.115209 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.163459 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.155100 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.146053 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9937
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.060072
|
|||
|
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= 0.271401
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165682 4.508426
|
|||
|
2 0.271403 7.385259
|
|||
|
|
|||
|
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.744696378095416
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5084 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.879314 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.351165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126384 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169560 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134856 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129259 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066840 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063162
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.3853 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.6640 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.3360 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.1163
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.363516 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.878280 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077009 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.126796 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.152136 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.151436 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128961 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9941
|
|||
|
|
|||
|
Printed all single excitations greater than 0.190435
|
|||
|
|
|||
|
Printed all double excitations greater than 0.061110
|
|||
|
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.165682
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.165683 4.508466
|
|||
|
|
|||
|
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.850416561334209
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.5085 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 90.0265 %
|
|||
|
|
|||
|
Double Excitation Contribution : 9.9735 %
|
|||
|
|
|||
|
||T1||/||T2|| : 3.0044
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.879314 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.351165 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.126384 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.169560 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.134856 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129259 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.066840 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.073923 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9930
|
|||
|
|
|||
|
Printed all single excitations greater than 0.189765
|
|||
|
|
|||
|
Printed all double excitations greater than 0.063162
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 3
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 328
|
|||
|
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= 0.394508
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.1523032723 4.1443828591
|
|||
|
2 0.2638666746 7.1801774636
|
|||
|
3 0.3944817290 10.7343938924
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 3 1 -7.863796374727245
|
|||
|
@@ 3 2 -7.752232972399190
|
|||
|
@@ 3 3 -7.621617918003661
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.870557 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.438632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074389 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058899 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030401 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.1676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7158
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.457719 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.860649 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059420 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197819
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0567 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 1.9422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | -0.209461 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.964459 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031009 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029907 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063491 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073532 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057264 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051024 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198047
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027881
|
|||
|
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= 0.394482
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152303 4.144383
|
|||
|
2 0.263867 7.180177
|
|||
|
3 0.394482 10.734394
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 3 -7.621617918126039
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.870557 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.438632 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074389 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058899 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030401 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029663 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.1676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7158
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.457719 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.860649 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059420 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057127 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197819
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029456
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 10.7344 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.0567 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0011 % / 1.9422 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.1034
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 2 2 | 6 | | -0.209461 |
|
|||
|
| 3 1 | 3 2 | 7 | | -0.964459 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031009 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029907 |
|
|||
|
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.063491 |
|
|||
|
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.073532 |
|
|||
|
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.057264 |
|
|||
|
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051024 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9956
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198047
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027881
|
|||
|
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= 0.263867
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152303 4.144372
|
|||
|
2 0.263866 7.180170
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 2 -7.752233237830833
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.870560 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.438626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074390 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058900 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030400 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027333
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 7.1802 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.8309 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0015 % / 2.1676 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.7158
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.457713 |
|
|||
|
| 3 1 | 2 2 | 6 | | 0.860652 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031770 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046614 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.032623 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.035941 |
|
|||
|
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.055605 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.074703 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.059421 |
|
|||
|
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.057128 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9855
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197819
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.029456
|
|||
|
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.152303
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.152303 4.144363
|
|||
|
|
|||
|
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 3 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 3 1 -7.863797093220967
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 4.1444 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 98.1323 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0016 % / 1.8661 %
|
|||
|
|
|||
|
||T1||/||T2|| : 7.2485
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 3 1 | 1 2 | 5 | | 0.870560 |
|
|||
|
| 3 1 | 2 2 | 6 | | -0.438626 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.053395 |
|
|||
|
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.074390 |
|
|||
|
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.057292 |
|
|||
|
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.058900 |
|
|||
|
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030400 |
|
|||
|
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029662 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9835
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.198123
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.027333
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 1
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 102
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 1
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.678254
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4221448876 11.4871467294
|
|||
|
2 0.5830606581 15.8658875839
|
|||
|
3 0.6772811261 18.4297569395
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.593954759406351
|
|||
|
@@ 4 2 -7.433038988980743
|
|||
|
@@ 4 3 -7.338818520966252
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1224 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.8776 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.944046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.125101 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164519 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.144042 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188809
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6737 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0824
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.082080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.605435 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.423348 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.262707 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.423348 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.262707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9326
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016416
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4298 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630533 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.303919 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630533 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.303919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.677281
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.422145 11.487147
|
|||
|
2 0.583061 15.865896
|
|||
|
3 0.677281 18.429765
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.338818234096584
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4871 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1224 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.8776 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.944046 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.125101 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164519 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.144042 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132592 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188809
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8659 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6737 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3263 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0824
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.082080 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.605435 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.423348 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.262707 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.423348 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.262707 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9326
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016416
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199325
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.4298 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution : 100.0000 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.630533 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.303919 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.630533 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.303919 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9899
|
|||
|
|
|||
|
Printed all single excitations greater than 0.010000
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.583061
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.422146 11.487185
|
|||
|
2 0.583089 15.866652
|
|||
|
|
|||
|
Converged root to diff. -0.000028 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.433010908471913
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1227 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.8773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.944047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.125103 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164521 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.144044 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188810
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065962
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.8667 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.6735 %
|
|||
|
|
|||
|
Double Excitation Contribution : 99.3265 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0823
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | -0.082067 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.605436 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.423349 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.262708 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.423349 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.262708 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9326
|
|||
|
|
|||
|
Printed all single excitations greater than 0.016414
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199325
|
|||
|
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.422146
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.422149 11.487245
|
|||
|
|
|||
|
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 1
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.593951133534938
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.4872 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 89.1227 %
|
|||
|
|
|||
|
Double Excitation Contribution : 10.8773 %
|
|||
|
|
|||
|
||T1||/||T2|| : 2.8624
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.944047 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.125103 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.164521 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.144044 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.132593 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9860
|
|||
|
|
|||
|
Printed all single excitations greater than 0.188810
|
|||
|
|
|||
|
Printed all double excitations greater than 0.065962
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
--------------------------
|
|||
|
Symmetry class Nr.: 4
|
|||
|
Multiplicity : 3
|
|||
|
--------------------------
|
|||
|
|
|||
|
Length of Excitation vectors in this class is: 202
|
|||
|
Converging for 3 roots.
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CCSD RE vector
|
|||
|
|
|||
|
|
|||
|
SYMMETRY CLASS NR. 4
|
|||
|
MULTIPLICITY 3
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.683181
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
1 0.4227753776 11.5043032337
|
|||
|
2 0.5687383683 15.4761582544
|
|||
|
3 0.6822150114 18.5640147890
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@ 4 1 -7.593324269455508
|
|||
|
@@ 4 2 -7.447361278744260
|
|||
|
@@ 4 3 -7.333884635632478
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7150 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0010 % / 2.2840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.988509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066461 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086724 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074905 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069471 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0030 % / 99.9970 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.602472 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.429296 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.279858 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.429296 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.216944 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.279858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1520 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0014 % / 99.8466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.038988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628790 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.300969 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628790 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.300970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007798
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199848
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.682215
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.422775 11.504303
|
|||
|
2 0.568739 15.476167
|
|||
|
3 0.682215 18.564022
|
|||
|
|
|||
|
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 3 -7.333884353245410
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7150 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0010 % / 2.2840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.988509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066461 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086724 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074905 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069471 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4762 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0030 % / 99.9970 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.602472 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.429296 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.279858 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.429296 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.216944 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.279858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 18.5640 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.1520 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0014 % / 99.8466 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0390
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.038988 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.628790 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.300969 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.628790 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.300970 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9866
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.007798
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.199848
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.568739
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.422775 11.504284
|
|||
|
2 0.568774 15.477115
|
|||
|
|
|||
|
Converged root to diff. -0.000035 for root 2 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 2 -7.447326108362322
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7150 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0010 % / 2.2840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.988509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066461 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086724 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074905 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069471 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030232
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 15.4771 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 0.0000 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0030 % / 99.9970 %
|
|||
|
|
|||
|
||T1||/||T2|| : 0.0000
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 0.602472 |
|
|||
|
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.429296 |
|
|||
|
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.279858 |
|
|||
|
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.429296 |
|
|||
|
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | 0.216944 |
|
|||
|
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.279858 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9671
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.001000
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.200000
|
|||
|
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
|||
|
Start vector is a CC3 RE vector
|
|||
|
|
|||
|
|
|||
|
CC3 excitation energies with Omega= 0.422775
|
|||
|
=====================================================
|
|||
|
(conversion factor used: 1 au = 27.2113957 eV)
|
|||
|
|
|||
|
Excitation no. Hartree eV
|
|||
|
-------------- ------- --
|
|||
|
|
|||
|
1 0.422774 11.504262
|
|||
|
|
|||
|
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total excited state energies for states of symmetry/spin 4 3
|
|||
|
Excitation no. Energy (Hartree)
|
|||
|
-------------------------------------
|
|||
|
@@@ 4 1 -7.593325797530189
|
|||
|
|
|||
|
|
|||
|
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
|||
|
-------------------------------------------------------------
|
|||
|
|
|||
|
Excitation Energy : 11.5043 eV
|
|||
|
|
|||
|
|
|||
|
CC_PRAM:Overall Contribution of the Different Components
|
|||
|
--------------------------------------------------------
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Single Excitation Contribution : 97.7150 %
|
|||
|
|
|||
|
Double Excitation Contribution (+/-): 0.0010 % / 2.2840 %
|
|||
|
|
|||
|
||T1||/||T2|| : 6.5394
|
|||
|
|
|||
|
Norm of Total Amplitude Vector : 1.0000
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
|||
|
| Index | a b i j | NAI NBJ | NAIBJ | |
|
|||
|
+=============================================================================+
|
|||
|
| 4 1 | 1 2 | 2 | | 0.988509 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.066461 |
|
|||
|
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.086724 |
|
|||
|
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.074905 |
|
|||
|
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069471 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Norm of Printed Amplitude Vector : 0.9998
|
|||
|
|
|||
|
|
|||
|
Printed all single excitations greater than 0.197702
|
|||
|
|
|||
|
|
|||
|
Printed all double excitations greater than 0.030232
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9835996882
|
|||
|
Total MP2 energy: -8.0076496015
|
|||
|
Total CC2 energy: -8.0077925848
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1379460 | 3.75370 | 30275.644 | 95.95 |
|
|||
|
| ^1A1 | 2 | 0.2483002 | 6.75659 | 54495.592 | 97.28 |
|
|||
|
| ^1A1 | 3 | 0.2819008 | 7.67091 | 61870.065 | 95.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1176628 | 3.20177 | 25824.000 | 99.49 |
|
|||
|
| ^3A1 | 2 | 0.2143343 | 5.83233 | 47040.933 | 99.39 |
|
|||
|
| ^3A1 | 3 | 0.2822681 | 7.68091 | 61950.693 | 98.99 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1751647 | 4.76647 | 38444.210 | 95.26 |
|
|||
|
| ^1B1 | 2 | 0.2804153 | 7.63049 | 61544.044 | 95.79 |
|
|||
|
| ^1B1 | 3 | 0.4469125 | 12.16111 | 98085.957 | 96.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1584043 | 4.31040 | 34765.723 | 99.39 |
|
|||
|
| ^3B1 | 2 | 0.2709657 | 7.37335 | 59470.095 | 99.14 |
|
|||
|
| ^3B1 | 3 | 0.4010698 | 10.91366 | 88024.641 | 99.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1751647 | 4.76647 | 38444.210 | 95.26 |
|
|||
|
| ^1B2 | 2 | 0.2804153 | 7.63049 | 61544.044 | 95.79 |
|
|||
|
| ^1B2 | 3 | 0.4469125 | 12.16111 | 98085.957 | 96.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1584043 | 4.31040 | 34765.723 | 99.39 |
|
|||
|
| ^3B2 | 2 | 0.2709657 | 7.37335 | 59470.095 | 99.14 |
|
|||
|
| ^3B2 | 3 | 0.4010698 | 10.91366 | 88024.641 | 99.36 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4340079 | 11.80996 | 95253.720 | 95.05 |
|
|||
|
| ^1A2 | 2 | 0.6880991 | 18.72413 | 151020.304 | 0.27 |
|
|||
|
| ^1A2 | 3 | 0.8233508 | 22.40451 | 180704.610 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4332551 | 11.78947 | 95088.502 | 99.33 |
|
|||
|
| ^3A2 | 2 | 0.6873476 | 18.70368 | 150855.361 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.8233509 | 22.40452 | 180704.627 | 0.00 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8698465974
|
|||
|
2 ^1A1 -7.7594923953
|
|||
|
3 ^1A1 -7.7258918218
|
|||
|
1 ^3A1 -7.8901297836
|
|||
|
2 ^3A1 -7.7934583210
|
|||
|
3 ^3A1 -7.7255244545
|
|||
|
1 ^1B1 -7.8326278728
|
|||
|
2 ^1B1 -7.7273772854
|
|||
|
3 ^1B1 -7.5608800789
|
|||
|
1 ^3B1 -7.8493882944
|
|||
|
2 ^3B1 -7.7368268898
|
|||
|
3 ^3B1 -7.6067228040
|
|||
|
1 ^1B2 -7.8326278728
|
|||
|
2 ^1B2 -7.7273772854
|
|||
|
3 ^1B2 -7.5608800789
|
|||
|
1 ^3B2 -7.8493882944
|
|||
|
2 ^3B2 -7.7368268898
|
|||
|
3 ^3B2 -7.6067228040
|
|||
|
1 ^1A2 -7.5737847006
|
|||
|
2 ^1A2 -7.3196934425
|
|||
|
3 ^1A2 -7.1844417939
|
|||
|
1 ^3A2 -7.5745374887
|
|||
|
2 ^3A2 -7.3204449771
|
|||
|
3 ^3A2 -7.1844417126
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9835996882
|
|||
|
Total RSTAR energy: -8.0077925848
|
|||
|
Total CCSD energy: -8.0160844665
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1285118 | 3.49698 | 28205.080 | 90.57 |
|
|||
|
| ^1A1 | 2 | 0.2390223 | 6.50413 | 52459.337 | 92.79 |
|
|||
|
| ^1A1 | 3 | 0.2748291 | 7.47848 | 60318.024 | 91.20 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1146083 | 3.11865 | 25153.618 | 98.72 |
|
|||
|
| ^3A1 | 2 | 0.2115137 | 5.75558 | 46421.898 | 98.53 |
|
|||
|
| ^3A1 | 3 | 0.2744853 | 7.46912 | 60242.552 | 97.65 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1657290 | 4.50972 | 36373.320 | 90.06 |
|
|||
|
| ^1B1 | 2 | 0.2714630 | 7.38688 | 59579.249 | 90.69 |
|
|||
|
| ^1B1 | 3 | 0.4365394 | 11.87884 | 95809.332 | 91.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1523310 | 4.14514 | 33432.789 | 98.14 |
|
|||
|
| ^3B1 | 2 | 0.2639029 | 7.18116 | 57919.986 | 97.84 |
|
|||
|
| ^3B1 | 3 | 0.3945081 | 10.73511 | 86584.508 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1657290 | 4.50972 | 36373.320 | 90.06 |
|
|||
|
| ^1B2 | 2 | 0.2714630 | 7.38688 | 59579.249 | 90.69 |
|
|||
|
| ^1B2 | 3 | 0.4365394 | 11.87884 | 95809.332 | 91.01 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1523310 | 4.14514 | 33432.789 | 98.14 |
|
|||
|
| ^3B2 | 2 | 0.2639029 | 7.18116 | 57919.986 | 97.84 |
|
|||
|
| ^3B2 | 3 | 0.3945081 | 10.73511 | 86584.508 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4221888 | 11.48834 | 92659.739 | 89.16 |
|
|||
|
| ^1A2 | 2 | 0.5840506 | 15.89283 | 128184.293 | 0.67 |
|
|||
|
| ^1A2 | 3 | 0.6782544 | 18.45624 | 148859.638 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4227925 | 11.50477 | 92792.225 | 97.72 |
|
|||
|
| ^3A2 | 2 | 0.5697713 | 15.50427 | 125050.354 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6831810 | 18.59030 | 149940.901 | 0.15 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8875726667
|
|||
|
2 ^1A1 -7.7770621394
|
|||
|
3 ^1A1 -7.7412553250
|
|||
|
1 ^3A1 -7.9014761482
|
|||
|
2 ^3A1 -7.8045707361
|
|||
|
3 ^3A1 -7.7415991987
|
|||
|
1 ^1B1 -7.8503554269
|
|||
|
2 ^1B1 -7.7446214315
|
|||
|
3 ^1B1 -7.5795450264
|
|||
|
1 ^3B1 -7.8637534688
|
|||
|
2 ^3B1 -7.7521815892
|
|||
|
3 ^3B1 -7.6215764165
|
|||
|
1 ^1B2 -7.8503554269
|
|||
|
2 ^1B2 -7.7446214315
|
|||
|
3 ^1B2 -7.5795450264
|
|||
|
1 ^3B2 -7.8637534688
|
|||
|
2 ^3B2 -7.7521815892
|
|||
|
3 ^3B2 -7.6215764165
|
|||
|
1 ^1A2 -7.5938956253
|
|||
|
2 ^1A2 -7.4320338483
|
|||
|
3 ^1A2 -7.3378300438
|
|||
|
1 ^3A2 -7.5932919778
|
|||
|
2 ^3A2 -7.4463131251
|
|||
|
3 ^3A2 -7.3329034486
|
|||
|
|
|||
|
|
|||
|
Total SCF energy: -7.9835996882
|
|||
|
Total RSTAR energy: -8.0160844665
|
|||
|
Total CC3 energy: -8.0160996470
|
|||
|
|
|||
|
|
|||
|
+=============================================================================+
|
|||
|
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
|||
|
|(spin, | +------------------------------------------------------------+
|
|||
|
| spat) | | Hartree | eV. | cm-1 | % |
|
|||
|
+=============================================================================+
|
|||
|
| ^1A1 | 1 | 0.1284306 | 3.49477 | 28187.260 | 90.53 |
|
|||
|
| ^1A1 | 2 | 0.2390103 | 6.50380 | 52456.700 | 92.77 |
|
|||
|
| ^1A1 | 3 | 0.2747867 | 7.47733 | 60308.704 | 91.17 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A1 | 1 | 0.1146125 | 3.11877 | 25154.546 | 98.71 |
|
|||
|
| ^3A1 | 2 | 0.2115220 | 5.75581 | 46423.712 | 98.52 |
|
|||
|
| ^3A1 | 3 | 0.2744417 | 7.46794 | 60232.986 | 97.64 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B1 | 1 | 0.1656831 | 4.50847 | 36363.234 | 90.03 |
|
|||
|
| ^1B1 | 2 | 0.2714033 | 7.38526 | 59566.132 | 90.66 |
|
|||
|
| ^1B1 | 3 | 0.4365154 | 11.87819 | 95804.060 | 90.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B1 | 1 | 0.1523026 | 4.14436 | 33426.547 | 98.13 |
|
|||
|
| ^3B1 | 2 | 0.2638664 | 7.18017 | 57911.982 | 97.83 |
|
|||
|
| ^3B1 | 3 | 0.3944817 | 10.73439 | 86578.731 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1B2 | 1 | 0.1656831 | 4.50847 | 36363.234 | 90.03 |
|
|||
|
| ^1B2 | 2 | 0.2714033 | 7.38526 | 59566.132 | 90.66 |
|
|||
|
| ^1B2 | 3 | 0.4365154 | 11.87819 | 95804.060 | 90.98 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3B2 | 1 | 0.1523026 | 4.14436 | 33426.547 | 98.13 |
|
|||
|
| ^3B2 | 2 | 0.2638664 | 7.18017 | 57911.982 | 97.83 |
|
|||
|
| ^3B2 | 3 | 0.3944817 | 10.73439 | 86578.731 | 98.06 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^1A2 | 1 | 0.4221485 | 11.48725 | 92650.889 | 89.12 |
|
|||
|
| ^1A2 | 2 | 0.5830887 | 15.86665 | 127973.185 | 0.67 |
|
|||
|
| ^1A2 | 3 | 0.6772814 | 18.42976 | 148646.087 | 0.00 |
|
|||
|
+-----------------------------------------------------------------------------+
|
|||
|
| ^3A2 | 1 | 0.4227738 | 11.50426 | 92788.134 | 97.71 |
|
|||
|
| ^3A2 | 2 | 0.5687735 | 15.47712 | 124831.362 | 0.00 |
|
|||
|
| ^3A2 | 3 | 0.6822153 | 18.56402 | 149728.949 | 0.15 |
|
|||
|
+=============================================================================+
|
|||
|
|
|||
|
|
|||
|
Total energies in Hartree:
|
|||
|
1 ^1A1 -7.8876690409
|
|||
|
2 ^1A1 -7.7770893330
|
|||
|
3 ^1A1 -7.7413129704
|
|||
|
1 ^3A1 -7.9014871024
|
|||
|
2 ^3A1 -7.8045776510
|
|||
|
3 ^3A1 -7.7416579686
|
|||
|
1 ^1B1 -7.8504165613
|
|||
|
2 ^1B1 -7.7446963781
|
|||
|
3 ^1B1 -7.5795842249
|
|||
|
1 ^3B1 -7.8637970932
|
|||
|
2 ^3B1 -7.7522332378
|
|||
|
3 ^3B1 -7.6216179181
|
|||
|
1 ^1B2 -7.8504165613
|
|||
|
2 ^1B2 -7.7446963781
|
|||
|
3 ^1B2 -7.5795842249
|
|||
|
1 ^3B2 -7.8637970932
|
|||
|
2 ^3B2 -7.7522332378
|
|||
|
3 ^3B2 -7.6216179181
|
|||
|
1 ^1A2 -7.5939511335
|
|||
|
2 ^1A2 -7.4330109085
|
|||
|
3 ^1A2 -7.3388182341
|
|||
|
1 ^3A2 -7.5933257975
|
|||
|
2 ^3A2 -7.4473261084
|
|||
|
3 ^3A2 -7.3338843532
|
|||
|
|
|||
|
1 a.u. = 27.21138 eV.
|
|||
|
1 a.u. = 219474.62934 cm-1.
|
|||
|
|
|||
|
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
* *
|
|||
|
* *
|
|||
|
* END OF COUPLED CLUSTER CALCULATION *
|
|||
|
* *
|
|||
|
* *
|
|||
|
*******************************************************************************
|
|||
|
*******************************************************************************
|
|||
|
|
|||
|
|
|||
|
CPU and wall time for CC : 165.340 24.708
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:21:03 2019
|
|||
|
Host name : nazare063.cluster
|
|||
|
|
|||
|
|
|||
|
.-------------------------------------.
|
|||
|
| End of Coupled Cluster Section (CC) |
|
|||
|
`-------------------------------------'
|
|||
|
|
|||
|
Total CPU time used in DALTON: 2 minutes 45 seconds
|
|||
|
Total wall time used in DALTON: 24.76 seconds
|
|||
|
|
|||
|
|
|||
|
Date and time (Linux) : Wed Oct 9 17:21:03 2019
|
|||
|
Host name : nazare063.cluster
|