8313 lines
345 KiB
Plaintext
8313 lines
345 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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|
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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
|
||
the code or for the correctness of the results.
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|
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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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|
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See the home page "http://daltonprogram.org" for further information.
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|
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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 14:36:47 2019
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Host name : nazare062.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/CO/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
|
||
| 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
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
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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|
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|
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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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||
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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=6.0 Atoms=1
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||
C 0.0000000 0.0000000000 0.000
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Charge=8.0 Atoms=1
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||
O 0.00000000 0.0000000000 1.200
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|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
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*******************************************************************
|
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|
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--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
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|
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HERMIT 1- and 2-electron integral sections will be executed
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||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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--------------------------------------------------------------------------------
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|
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****************************************************************************
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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: 6.00000
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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 = 6 :
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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: 8.00000
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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 = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
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|
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|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
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|
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 0.51437913 Isotope 1
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6 : 0.00000000 0.00000000 -0.68562087 Isotope 1
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||
|
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The following elements were found: X Y
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|
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SYMGRP: Point group information
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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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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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|
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* The point group was generated by:
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||
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
|
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* Group multiplication table
|
||
|
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| E C2z Oxz Oyz
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-----+--------------------
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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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| 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
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
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||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
C 12.000000
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||
O 15.994915
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||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 27 15 [9s4p1d|3s2p1d]
|
||
O 1 8.0000 27 15 [9s4p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 54 30
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6856208708
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5143791292
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 0.635013 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 0.6350 Angstrom ( 1.2000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 0.635013
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.764705 0.000000 1.000000 0.000000
|
||
IC 2.764705 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 182796.72 MHz ( 6.097442 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 40.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 6 6 2
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C pz 6
|
||
5 C pz 9
|
||
6 C dxx 10
|
||
7 C dyy 13
|
||
8 C dzz 15
|
||
9 O s 16
|
||
10 O s 17
|
||
11 O s 18
|
||
12 O pz 21
|
||
13 O pz 24
|
||
14 O dxx 25
|
||
15 O dyy 28
|
||
16 O dzz 30
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
17 C px 4
|
||
18 C px 7
|
||
19 C dxz 12
|
||
20 O px 19
|
||
21 O px 22
|
||
22 O dxz 27
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
23 C py 5
|
||
24 C py 8
|
||
25 C dyz 14
|
||
26 O py 20
|
||
27 O py 23
|
||
28 O dyz 29
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
29 C dxy 11
|
||
30 O dxy 26
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.00130781 0.00332412 0.01108807
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
|
||
HERMIT - Megabytes written: 0.330
|
||
|
||
Total CPU time used in HERMIT: 0.09 seconds
|
||
Total wall time used in HERMIT: 0.04 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: 6 2 2 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
|
||
-20.712894 -11.443033 -1.718455 -0.779110 -0.310509
|
||
-0.040899
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.848368 -0.174732
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.848368 -0.174732
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:36:47 2019
|
||
Host name : nazare062.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 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 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 30 | 16 6 6 2
|
||
@ Number of basis functions 30 | 16 6 6 2
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -109.514915345 4.68D+00 -1.10D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.944776
|
||
@ MULPOP C -0.36; O 0.36;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -110.451305736 1.46D+00 -9.36D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.899799
|
||
@ MULPOP C -0.12; O 0.12;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -110.517747265 2.48D-01 -6.64D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.917039
|
||
@ MULPOP C -0.45; O 0.45;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -110.522629467 7.01D-02 -4.88D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.917199
|
||
@ MULPOP C -0.45; O 0.45;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -110.522988952 1.54D-02 -3.59D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.917436
|
||
@ MULPOP C -0.48; O 0.48;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -110.523007706 1.55D-03 -1.88D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.917360
|
||
@ MULPOP C -0.49; O 0.49;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -110.523007888 1.61D-04 -1.82D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.917369
|
||
@ MULPOP C -0.49; O 0.49;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -110.523007890 1.13D-05 -1.79D-09 5 1 1 0
|
||
Virial theorem: -V/T = 1.917368
|
||
@ MULPOP C -0.49; O 0.49;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -110.523007890 1.49D-06 -1.15D-11 5 1 1 0
|
||
Virial theorem: -V/T = 1.917368
|
||
@ MULPOP C -0.49; O 0.49;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -110.523007890 3.59D-07 -2.27D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -110.523007889973 3.59D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.72256253 -11.39133486 -1.69438238 -0.78318031 -0.46272850
|
||
0.39415988 0.61671104 1.05738956 1.33947736 1.69506844
|
||
2.26160909 2.74812229 3.18999510 4.21840240 5.75909725
|
||
8.13359643
|
||
|
||
2 B1 -0.99108592 0.33526702 0.75874235 1.20978752 2.27362635
|
||
4.05762245
|
||
|
||
3 B2 -0.99108592 0.33526702 0.75874235 1.20978752 2.27362635
|
||
4.05762245
|
||
|
||
4 A2 1.33947736 3.18999510
|
||
|
||
E(LUMO) : 0.33526702 au (symmetry 2)
|
||
- E(HOMO) : -0.46272850 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.79799552 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.035 0.009
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -110.523007889973
|
||
@ Nuclear repulsion: 40.000000000000
|
||
@ Electronic energy: -150.523007889973
|
||
|
||
@ Final gradient norm: 0.000000359220
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:36:47 2019
|
||
Host name : nazare062.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 C :s -0.0031 0.9927 -0.1225 0.0797 -0.0055 0.0807 -0.0223
|
||
2 C :s -0.0196 0.0064 0.5997 -0.2990 -0.5920 0.1836 -0.4533
|
||
3 C :s 0.0092 0.0006 -0.2648 0.2336 -0.2883 2.2477 1.9245
|
||
4 C :pz -0.0036 0.0308 0.5666 -0.5253 0.6586 0.1699 0.8737
|
||
5 C :pz 0.0021 -0.0116 -0.2272 0.2160 -0.0868 1.6217 -1.2280
|
||
6 C :dxx 0.0019 0.0006 0.0296 -0.0335 0.0108 -0.0462 -0.1278
|
||
7 C :dyy 0.0019 0.0006 0.0296 -0.0335 0.0108 -0.0462 -0.1278
|
||
8 C :dzz 0.0021 0.0098 0.0831 -0.0774 0.0516 -0.0112 -0.1986
|
||
9 O :s 1.0036 -0.0248 -0.0753 0.0425 -0.0235 0.0681 0.0344
|
||
10 O :s 0.0223 0.0118 0.8101 0.3397 0.2182 -0.1560 0.1651
|
||
11 O :s -0.0099 -0.0206 -0.5102 0.4377 -0.0568 -2.5619 -0.7261
|
||
12 O :pz -0.0152 -0.0316 -0.4137 1.0112 -0.0981 -0.1386 -0.1511
|
||
13 O :pz 0.0078 0.0190 0.2876 -0.2707 0.1177 0.1412 0.9344
|
||
14 O :dxx -0.0026 -0.0055 -0.0158 0.0215 -0.0152 0.0393 0.0173
|
||
15 O :dyy -0.0026 -0.0055 -0.0158 0.0215 -0.0152 0.0393 0.0173
|
||
16 O :dzz 0.0008 0.0041 0.0218 -0.0169 0.0176 0.0184 -0.0493
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s -0.7957 -0.0000 -0.0530 0.8295 -0.1082 0.0000 -1.1980
|
||
2 C :s -3.1975 -0.0000 -0.3002 3.3093 -1.8167 0.0000 -2.4063
|
||
3 C :s 1.9954 0.0000 -1.6690 -0.1619 0.1615 -0.0000 0.6590
|
||
4 C :pz 0.3020 -0.0000 -0.2847 0.2647 0.7263 0.0000 0.8086
|
||
5 C :pz -0.1002 0.0000 -1.1979 0.5039 0.1186 -0.0000 -0.5470
|
||
6 C :dxx -0.1634 -0.4756 0.3122 0.2992 0.9326 -0.2970 -0.5052
|
||
7 C :dyy -0.1634 0.4756 0.3122 0.2992 0.9326 0.2970 -0.5052
|
||
8 C :dzz -0.2086 -0.0000 -0.6497 -0.4296 1.1240 -0.0000 0.2598
|
||
9 O :s -0.0253 0.0000 -0.0920 0.8586 -0.0032 -0.0000 -0.9876
|
||
10 O :s 0.0046 0.0000 -0.8743 2.9646 -0.0064 -0.0000 -3.3118
|
||
11 O :s 1.4983 0.0000 3.7766 -6.5328 -2.1512 0.0000 5.6367
|
||
12 O :pz 0.8946 -0.0000 -0.1098 0.7347 -0.5748 0.0000 0.1378
|
||
13 O :pz -2.3853 0.0000 0.5081 0.9361 0.9640 -0.0000 -2.0275
|
||
14 O :dxx 0.0498 -0.0496 -0.0602 0.0252 -0.1731 0.5585 -0.3690
|
||
15 O :dyy 0.0498 0.0496 -0.0602 0.0252 -0.1731 -0.5585 -0.3690
|
||
16 O :dzz -0.0984 -0.0000 -0.1148 0.3212 0.3573 0.0000 0.5292
|
||
|
||
Orbital 15
|
||
1 C :s -1.3462
|
||
2 C :s -4.5354
|
||
3 C :s 0.8549
|
||
4 C :pz -2.1279
|
||
5 C :pz 0.2426
|
||
6 C :dxx 0.0788
|
||
7 C :dyy 0.0788
|
||
8 C :dzz -0.3742
|
||
9 O :s 0.8461
|
||
10 O :s 4.7381
|
||
11 O :s 2.3565
|
||
12 O :pz -0.9268
|
||
13 O :pz -0.4739
|
||
14 O :dxx -0.8044
|
||
15 O :dyy -0.8044
|
||
16 O :dzz -0.6392
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 C :px 0.5790 -0.1164 -1.5080 0.3093 -0.6913 2.3814
|
||
2 C :px -0.2298 -1.3628 0.7144 -1.3672 0.0319 -0.6971
|
||
3 C :dxz 0.0518 -0.0466 0.0433 -0.6431 -1.2320 1.0422
|
||
4 O :px 0.8585 0.4270 0.0430 -0.9577 1.3560 -1.1053
|
||
5 O :px -0.2384 0.5618 1.0292 2.2256 -0.2030 -0.7301
|
||
6 O :dxz -0.0716 -0.0304 0.0683 -0.0935 0.2420 1.4062
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 C :py 0.5790 -0.1164 -1.5080 0.3093 -0.6913 2.3814
|
||
2 C :py -0.2298 -1.3628 0.7144 -1.3672 0.0319 -0.6971
|
||
3 C :dyz 0.0518 -0.0466 0.0433 -0.6431 -1.2320 1.0422
|
||
4 O :py 0.8585 0.4270 0.0430 -0.9577 1.3560 -1.1053
|
||
5 O :py -0.2384 0.5618 1.0292 2.2256 -0.2030 -0.7301
|
||
6 O :dyz -0.0716 -0.0304 0.0683 -0.0935 0.2420 1.4062
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 C :dxy 0.9512 -0.5941
|
||
2 O :dxy 0.0992 1.1171
|
||
|
||
Total CPU time used in SIRIUS : 0.08 seconds
|
||
Total wall time used in SIRIUS : 0.02 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:36:47 2019
|
||
Host name : nazare062.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -110.7474221057701413
|
||
Iter. 1: Coupled cluster CC2 energy : -110.7473979975656562
|
||
Iter. 2: Coupled cluster CC2 energy : -110.7482212680426983
|
||
Iter. 3: Coupled cluster CC2 energy : -110.7482974165913987
|
||
Iter. 4: Coupled cluster CC2 energy : -110.7482810433966307
|
||
Iter. 5: Coupled cluster CC2 energy : -110.7482815858141407
|
||
Iter. 6: Coupled cluster CC2 energy : -110.7482817785018057
|
||
Iter. 7: Coupled cluster CC2 energy : -110.7482817597631310
|
||
Iter. 8: Coupled cluster CC2 energy : -110.7482817561970165
|
||
|
||
CC2 energy converged to within 0.10D-07 is -110.748281756197
|
||
Final 2-norm of the CC vector function: 3.86157752D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -110.5230078900
|
||
|
||
Total MP2 energy: -110.7474221058
|
||
|
||
Total CC2 energy: -110.7482817562
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5543056433 15.0834238299
|
||
2 0.7542183587 20.5233255375
|
||
3 0.7907920264 21.5185456593
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -110.193976112885977
|
||
@@ 1 2 -109.994063397470740
|
||
@@ 1 3 -109.957489729844411
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5262 %
|
||
|
||
Double Excitation Contribution : 2.4738 %
|
||
|
||
||T1||/||T2|| : 6.2788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.984893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.036114 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.082089 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.047348 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.054498 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.054498 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.197511
|
||
|
||
Printed all double excitations greater than 0.031457
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5233 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1303 %
|
||
|
||
Double Excitation Contribution : 1.8697 %
|
||
|
||
||T1||/||T2|| : 7.2446
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | 0.560624 |
|
||
| 1 1 | 2 5 | 46 | | 0.801796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.035438 |
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.045606 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.031552 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.031552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.198121
|
||
|
||
Printed all double excitations greater than 0.027347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3810 %
|
||
|
||
Double Excitation Contribution : 2.6190 %
|
||
|
||
||T1||/||T2|| : 6.0977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | 0.797961 |
|
||
| 1 1 | 2 5 | 46 | | -0.555153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.051546 |
|
||
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.036043 |
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.034039 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.044372 |
|
||
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.039415 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.044372 |
|
||
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.039415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.197364
|
||
|
||
Printed all double excitations greater than 0.032367
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5329762166 14.5030206056
|
||
2 0.6272870728 17.0693495476
|
||
3 0.7309024947 19.8888686024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -110.215305539562607
|
||
@@ 1 2 -110.120994683407346
|
||
@@ 1 3 -110.017379261531772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5030 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1531 % / 0.4949 %
|
||
|
||
||T1||/||T2|| : 12.3827
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.993033 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.031987 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.024618 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (+) 1641 | -0.019366 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026756 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (+) 1936 | -0.019366 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199351
|
||
|
||
|
||
Printed all double excitations greater than 0.016099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.7902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0509 % / 0.1589 %
|
||
|
||
||T1||/||T2|| : 21.8068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.989850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.009588 |
|
||
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.012565 |
|
||
| 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | 0.010401 |
|
||
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.009765 |
|
||
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.009765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199790
|
||
|
||
|
||
Printed all double excitations greater than 0.009162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3067 % / 0.5943 %
|
||
|
||
||T1||/||T2|| : 10.4876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | 0.972559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 4 4 | 36 34 | (-) 664 | 0.020659 |
|
||
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.021023 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.022065 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026006 |
|
||
| 2 1 2 1 | 3 1 1 4 | 58 34 | (+) 1687 | -0.020322 |
|
||
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.022633 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.022065 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026006 |
|
||
| 3 1 3 1 | 3 1 1 4 | 63 34 | (+) 1987 | -0.020322 |
|
||
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.022633 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9751
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018984
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4914592361 13.3732860979
|
||
2 0.7125086723 19.3883472350
|
||
3 0.8119166775 22.0933766575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -110.256822520067033
|
||
@@ 2 2 -110.035773083892352
|
||
@@ 2 3 -109.936365078714331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6009 %
|
||
|
||
Double Excitation Contribution : 2.3991 %
|
||
|
||
||T1||/||T2|| : 6.3782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.983899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.043920 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090483 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.050679 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.039918 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.039082 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.197586
|
||
|
||
Printed all double excitations greater than 0.030978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6989 %
|
||
|
||
Double Excitation Contribution : 3.3011 %
|
||
|
||
||T1||/||T2|| : 5.4123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.969064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.057405 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.072401 |
|
||
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050079 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.061313 |
|
||
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.048950 |
|
||
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.040814 |
|
||
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.036921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.196671
|
||
|
||
Printed all double excitations greater than 0.036338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5060 %
|
||
|
||
Double Excitation Contribution : 1.4940 %
|
||
|
||
||T1||/||T2|| : 8.1200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.981921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.036102 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.027106 |
|
||
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.028965 |
|
||
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | -0.032215 |
|
||
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.024455 |
|
||
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.027711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
Printed all double excitations greater than 0.024446
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4156377098 11.3100774140
|
||
2 0.6915787786 18.8188158565
|
||
3 0.7487534425 20.3746176026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -110.332644046378419
|
||
@@ 2 2 -110.056702977576634
|
||
@@ 2 3 -109.999528313690362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0786 % / 0.3051 %
|
||
|
||
||T1||/||T2|| : 16.1111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.979325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025150 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.016456 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017492 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (+) 1362 | -0.012834 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.018071 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199616
|
||
|
||
|
||
Printed all double excitations greater than 0.012390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3390 % / 0.7644 %
|
||
|
||
||T1||/||T2|| : 9.4673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.967902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.029557 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.027120 |
|
||
| 2 1 1 1 | 2 6 2 3 | 7 28 | (+) 1033 | -0.024840 |
|
||
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023771 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.025063 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.029784 |
|
||
| 2 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.022062 |
|
||
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.021009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0944 % / 0.2728 %
|
||
|
||
||T1||/||T2|| : 16.4736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.965274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015596 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012132 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.016856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.199633
|
||
|
||
|
||
Printed all double excitations greater than 0.012118
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4914592361 13.3732860979
|
||
2 0.7125086723 19.3883472350
|
||
3 0.8119166775 22.0933766575
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -110.256822520067033
|
||
@@ 3 2 -110.035773083892352
|
||
@@ 3 3 -109.936365078714331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6009 %
|
||
|
||
Double Excitation Contribution : 2.3991 %
|
||
|
||
||T1||/||T2|| : 6.3782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.983899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.043920 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.090483 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.050679 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.039082 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.039918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
Printed all single excitations greater than 0.197586
|
||
|
||
Printed all double excitations greater than 0.030978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6989 %
|
||
|
||
Double Excitation Contribution : 3.3011 %
|
||
|
||
||T1||/||T2|| : 5.4123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.969064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.057405 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.061313 |
|
||
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.048950 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.072401 |
|
||
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050079 |
|
||
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.040814 |
|
||
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.036921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
Printed all single excitations greater than 0.196671
|
||
|
||
Printed all double excitations greater than 0.036338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5060 %
|
||
|
||
Double Excitation Contribution : 1.4940 %
|
||
|
||
||T1||/||T2|| : 8.1200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.981921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.036102 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.027106 |
|
||
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.028965 |
|
||
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.024455 |
|
||
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | -0.032215 |
|
||
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.027711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.198500
|
||
|
||
Printed all double excitations greater than 0.024446
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 21
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4156377098 11.3100774140
|
||
2 0.6915787786 18.8188158565
|
||
3 0.7487534425 20.3746176026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -110.332644046378434
|
||
@@ 3 2 -110.056702977576649
|
||
@@ 3 3 -109.999528313690362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3101 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6162 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0786 % / 0.3051 %
|
||
|
||
||T1||/||T2|| : 16.1111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.979325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.025150 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.016456 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018071 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017492 |
|
||
| 4 2 1 1 | 2 1 1 5 | 2 21 | (+) 2872 | 0.012834 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199616
|
||
|
||
|
||
Printed all double excitations greater than 0.012390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8188 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3390 % / 0.7644 %
|
||
|
||
||T1||/||T2|| : 9.4673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.967902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.029557 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.029784 |
|
||
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023900 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.027120 |
|
||
| 3 1 1 1 | 2 6 3 3 | 12 28 | (+) 1038 | -0.024840 |
|
||
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023771 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.025063 |
|
||
| 2 2 3 1 | 3 5 1 4 | 18 20 | (+) 2868 | 0.022062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.021009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0944 % / 0.2728 %
|
||
|
||
||T1||/||T2|| : 16.4736
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.965274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.015596 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.012132 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.016856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9656
|
||
|
||
|
||
Printed all single excitations greater than 0.199633
|
||
|
||
|
||
Printed all double excitations greater than 0.012118
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.801
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9268568826 25.2210587402
|
||
2 0.9269310934 25.2230781181
|
||
3 1.2256450190 33.3514975160
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.821424873593543
|
||
@@ 4 2 -109.821350662817338
|
||
@@ 4 3 -109.522636737236880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4892 %
|
||
|
||
Double Excitation Contribution : 2.5108 %
|
||
|
||
||T1||/||T2|| : 6.2312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.685389 |
|
||
| 3 2 | 1 1 | 11 | | 0.685389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.035009 |
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.038854 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.035009 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.035009 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.038854 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.035009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.197473
|
||
|
||
Printed all double excitations greater than 0.031691
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1215 %
|
||
|
||
Double Excitation Contribution : 2.8785 %
|
||
|
||
||T1||/||T2|| : 5.8086
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.686933 |
|
||
| 3 2 | 1 1 | 11 | | 0.686933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.044995 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.040561 |
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.039315 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.037380 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.037380 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.039315 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.040561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
Printed all single excitations greater than 0.197100
|
||
|
||
Printed all double excitations greater than 0.033933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.3515 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8445 %
|
||
|
||
Double Excitation Contribution : 2.1555 %
|
||
|
||
||T1||/||T2|| : 6.7375
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 17 | | -0.691199 |
|
||
| 3 2 | 2 1 | 12 | | -0.691199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | 392 | -0.007674 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | 429 | -0.007674 |
|
||
| 3 2 1 1 | 3 2 3 3 | 13 12 | 431 | 0.007046 |
|
||
| 3 2 1 1 | 2 2 4 3 | 17 12 | 435 | -0.019763 |
|
||
| 3 2 1 1 | 4 2 4 3 | 19 12 | 437 | -0.007615 |
|
||
| 3 2 1 1 | 5 2 4 3 | 20 12 | 438 | -0.008129 |
|
||
| 3 2 1 1 | 1 2 5 3 | 21 12 | 439 | -0.011467 |
|
||
| 3 2 1 1 | 2 2 5 3 | 22 12 | 440 | -0.008749 |
|
||
| 3 2 1 1 | 3 2 5 3 | 23 12 | 441 | 0.009195 |
|
||
| 3 2 1 1 | 2 3 3 3 | 12 13 | 468 | 0.007046 |
|
||
| 3 2 1 1 | 2 1 4 4 | 17 16 | 587 | -0.006110 |
|
||
| 3 2 1 1 | 2 2 3 4 | 12 17 | 620 | -0.019763 |
|
||
| 3 2 1 1 | 1 2 4 4 | 16 17 | 624 | -0.006110 |
|
||
| 3 2 1 1 | 2 2 4 4 | 17 17 | 625 | -0.013987 |
|
||
| 3 2 1 1 | 2 4 3 4 | 12 19 | 696 | -0.007615 |
|
||
| 3 2 1 1 | 2 5 3 4 | 12 20 | 734 | -0.008129 |
|
||
| 3 2 1 1 | 2 1 3 5 | 12 21 | 772 | -0.011467 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.017936 |
|
||
| 3 2 1 1 | 2 2 3 5 | 12 22 | 810 | -0.008749 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.017936 |
|
||
| 3 2 1 1 | 2 2 5 5 | 22 22 | 820 | 0.026212 |
|
||
| 3 2 1 1 | 3 2 5 5 | 23 22 | 821 | -0.011431 |
|
||
| 3 2 1 1 | 2 3 3 5 | 12 23 | 848 | 0.009195 |
|
||
| 3 2 1 1 | 2 3 5 5 | 22 23 | 858 | -0.011431 |
|
||
| 4 2 2 1 | 1 2 1 4 | 26 17 | 634 | 0.009047 |
|
||
| 4 2 2 1 | 1 1 1 5 | 26 21 | 786 | 0.012678 |
|
||
| 4 2 2 1 | 2 1 1 5 | 27 21 | 787 | 0.012748 |
|
||
| 4 2 2 1 | 2 3 1 5 | 27 23 | 863 | -0.006666 |
|
||
| 1 2 3 1 | 2 2 1 3 | 29 12 | 447 | 0.016617 |
|
||
| 1 2 3 1 | 6 2 1 3 | 33 12 | 451 | -0.011786 |
|
||
| 1 2 3 1 | 10 2 1 3 | 37 12 | 455 | -0.011716 |
|
||
| 1 2 3 1 | 11 2 1 3 | 38 12 | 456 | -0.009699 |
|
||
| 1 2 3 1 | 1 1 1 5 | 28 21 | 788 | 0.007129 |
|
||
| 1 2 3 1 | 2 2 1 5 | 29 22 | 827 | -0.009923 |
|
||
| 3 1 1 2 | 2 1 3 1 | 12 26 | 962 | -0.011716 |
|
||
| 3 1 1 2 | 2 2 3 1 | 12 27 | 1000 | -0.009699 |
|
||
| 3 1 1 2 | 2 3 4 1 | 17 28 | 1043 | 0.009047 |
|
||
| 3 1 1 2 | 1 3 5 1 | 21 28 | 1047 | 0.012678 |
|
||
| 3 1 1 2 | 1 4 5 1 | 21 29 | 1085 | 0.012748 |
|
||
| 3 1 1 2 | 3 4 5 1 | 23 29 | 1087 | -0.006666 |
|
||
| 3 1 1 2 | 1 5 5 1 | 21 30 | 1123 | 0.007129 |
|
||
| 3 1 1 2 | 2 6 3 1 | 12 31 | 1152 | -0.016617 |
|
||
| 3 1 1 2 | 2 6 5 1 | 22 31 | 1162 | 0.009923 |
|
||
| 3 1 1 2 | 2 10 3 1 | 12 35 | 1304 | 0.011786 |
|
||
| 4 1 2 2 | 2 1 1 1 | 27 26 | 977 | 0.006146 |
|
||
| 4 1 2 2 | 1 3 1 1 | 26 28 | 1052 | 0.008275 |
|
||
| 4 1 2 2 | 2 4 1 1 | 27 29 | 1091 | -0.006167 |
|
||
| 1 1 3 2 | 4 1 1 1 | 31 26 | 981 | -0.006905 |
|
||
| 1 1 3 2 | 10 4 1 1 | 37 29 | 1101 | 0.006146 |
|
||
| 1 1 3 2 | 10 8 1 1 | 37 33 | 1253 | -0.006905 |
|
||
| 4 1 1 1 | 2 2 2 4 | 4 35 | 2128 | -0.009394 |
|
||
| 4 1 1 1 | 2 2 3 4 | 6 35 | 2130 | 0.006718 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.010547 |
|
||
| 4 1 1 1 | 1 3 4 4 | 7 36 | 2151 | -0.006535 |
|
||
| 4 1 1 1 | 1 5 1 4 | 1 38 | 2185 | 0.009069 |
|
||
| 4 1 1 1 | 2 5 1 4 | 2 38 | 2186 | 0.009989 |
|
||
| 4 1 1 1 | 1 5 3 4 | 5 38 | 2189 | -0.006962 |
|
||
| 4 1 1 1 | 1 5 4 4 | 7 38 | 2191 | -0.005916 |
|
||
| 4 1 1 1 | 1 5 5 4 | 9 38 | 2193 | 0.015918 |
|
||
| 4 1 1 1 | 2 5 5 4 | 10 38 | 2194 | 0.008548 |
|
||
| 4 1 1 1 | 1 6 2 4 | 3 39 | 2207 | -0.008667 |
|
||
| 4 1 1 1 | 2 6 2 4 | 4 39 | 2208 | 0.009895 |
|
||
| 4 1 1 1 | 2 9 3 4 | 6 42 | 2270 | -0.010128 |
|
||
| 4 1 1 1 | 1 9 4 4 | 7 42 | 2271 | -0.008431 |
|
||
| 4 1 1 1 | 2 10 1 4 | 2 43 | 2286 | 0.016358 |
|
||
| 4 1 1 1 | 1 7 5 5 | 9 51 | 2453 | -0.009394 |
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | 0.016969 |
|
||
| 4 1 1 1 | 1 10 2 5 | 3 54 | 2507 | 0.009403 |
|
||
| 4 1 1 1 | 2 10 3 5 | 6 54 | 2510 | -0.009069 |
|
||
| 4 1 1 1 | 1 10 4 5 | 7 54 | 2511 | 0.009989 |
|
||
| 4 1 1 1 | 2 10 5 5 | 10 54 | 2514 | 0.006962 |
|
||
| 4 1 1 1 | 1 11 3 5 | 5 55 | 2529 | 0.007582 |
|
||
| 4 1 1 1 | 2 11 4 5 | 8 55 | 2532 | 0.008667 |
|
||
| 4 1 1 1 | 1 11 5 5 | 9 55 | 2533 | 0.009895 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.011073 |
|
||
| 3 1 2 1 | 2 3 1 4 | 12 36 | 2156 | -0.007010 |
|
||
| 3 1 2 1 | 1 5 1 4 | 11 38 | 2195 | -0.023432 |
|
||
| 3 1 2 1 | 4 5 1 4 | 14 38 | 2198 | -0.008395 |
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.026076 |
|
||
| 3 1 2 1 | 3 6 1 4 | 13 39 | 2217 | 0.027559 |
|
||
| 3 1 2 1 | 5 6 1 4 | 15 39 | 2219 | 0.009144 |
|
||
| 3 1 2 1 | 2 5 1 5 | 12 49 | 2416 | 0.006074 |
|
||
| 3 1 2 1 | 1 7 1 5 | 11 51 | 2455 | 0.006718 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.011073 |
|
||
| 3 1 2 1 | 2 8 1 5 | 12 52 | 2476 | -0.007010 |
|
||
| 3 1 2 1 | 2 10 1 5 | 12 54 | 2516 | -0.005916 |
|
||
| 3 1 2 1 | 4 10 1 5 | 14 54 | 2518 | 0.015918 |
|
||
| 3 1 2 1 | 5 10 1 5 | 15 54 | 2519 | 0.008548 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.016969 |
|
||
| 2 1 3 1 | 3 4 1 4 | 18 37 | 2182 | 0.009403 |
|
||
| 2 1 3 1 | 5 5 1 4 | 20 38 | 2204 | 0.007582 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.021477 |
|
||
| 2 1 3 1 | 3 6 1 4 | 18 39 | 2222 | 0.025820 |
|
||
| 2 1 3 1 | 4 6 1 4 | 19 39 | 2223 | -0.007516 |
|
||
| 2 1 3 1 | 5 6 1 4 | 20 39 | 2224 | 0.008279 |
|
||
| 2 1 3 1 | 2 9 1 4 | 17 42 | 2281 | 0.013357 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.010547 |
|
||
| 2 1 3 1 | 2 8 1 5 | 17 52 | 2481 | -0.006535 |
|
||
| 2 1 3 1 | 1 10 1 5 | 16 54 | 2520 | -0.023432 |
|
||
| 2 1 3 1 | 4 10 1 5 | 19 54 | 2523 | -0.008395 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.021477 |
|
||
| 2 1 3 1 | 3 11 1 5 | 18 55 | 2542 | 0.025820 |
|
||
| 2 1 3 1 | 4 11 1 5 | 19 55 | 2543 | -0.007516 |
|
||
| 2 1 3 1 | 5 11 1 5 | 20 55 | 2544 | 0.008279 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.026076 |
|
||
| 4 2 1 2 | 1 1 2 1 | 3 56 | 2547 | 0.027559 |
|
||
| 4 2 1 2 | 1 1 3 1 | 5 56 | 2549 | 0.009144 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 59 | 2606 | 0.016358 |
|
||
| 4 2 1 2 | 1 4 4 1 | 7 59 | 2611 | 0.013357 |
|
||
| 3 2 2 2 | 1 3 1 1 | 11 58 | 2595 | -0.010128 |
|
||
| 3 2 2 2 | 2 3 1 1 | 12 58 | 2596 | -0.008431 |
|
||
| 3 3 2 3 | 2 5 1 1 | 12 65 | 2736 | 0.006074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
Printed all single excitations greater than 0.197833
|
||
|
||
Printed all double excitations greater than 0.005873
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9035916068 24.5879783807
|
||
2 0.9260301014 25.1985608779
|
||
3 1.1929838486 32.4627418603
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.844690149429340
|
||
@@ 4 2 -109.822251654845218
|
||
@@ 4 3 -109.555297907606018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2238 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2261 % / 0.5502 %
|
||
|
||
||T1||/||T2|| : 11.3060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.683642 |
|
||
| 3 2 | 1 1 | 11 | | 0.683642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.018752 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.018752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.199222
|
||
|
||
|
||
Printed all double excitations greater than 0.017621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1986 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0535 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2565 % / 0.6900 %
|
||
|
||
||T1||/||T2|| : 10.2299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.690457 |
|
||
| 3 2 | 1 1 | 11 | | -0.690457 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.022389 |
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.019537 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | 0.019537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.4627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4048 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1319 % / 0.4633 %
|
||
|
||
||T1||/||T2|| : 12.9232
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 17 | | -0.684817 |
|
||
| 3 2 | 2 1 | 12 | | -0.684817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 392 | -0.003369 |
|
||
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 429 | 0.003369 |
|
||
| 3 2 1 1 | 3 2 3 3 | 13 12 | (-) 431 | -0.003633 |
|
||
| 3 2 1 1 | 2 2 4 3 | 17 12 | (-) 435 | 0.004282 |
|
||
| 3 2 1 1 | 4 2 4 3 | 19 12 | (-) 437 | 0.003631 |
|
||
| 3 2 1 1 | 5 2 4 3 | 20 12 | (-) 438 | 0.003997 |
|
||
| 3 2 1 1 | 1 2 5 3 | 21 12 | (-) 439 | 0.005961 |
|
||
| 3 2 1 1 | 3 2 5 3 | 23 12 | (-) 441 | -0.004391 |
|
||
| 3 2 1 1 | 2 3 3 3 | 12 13 | (-) 468 | 0.003633 |
|
||
| 3 2 1 1 | 2 1 4 4 | 17 16 | (-) 587 | -0.004235 |
|
||
| 3 2 1 1 | 2 2 3 4 | 12 17 | (-) 620 | -0.004282 |
|
||
| 3 2 1 1 | 1 2 4 4 | 16 17 | (-) 624 | 0.004235 |
|
||
| 3 2 1 1 | 2 4 3 4 | 12 19 | (-) 696 | -0.003631 |
|
||
| 3 2 1 1 | 2 5 3 4 | 12 20 | (-) 734 | -0.003997 |
|
||
| 3 2 1 1 | 2 1 3 5 | 12 21 | (+) 772 | -0.005118 |
|
||
| 3 2 1 1 | 2 1 3 5 | 12 21 | (-) 772 | -0.005961 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.010949 |
|
||
| 3 2 1 1 | 1 2 3 5 | 11 22 | (+) 809 | 0.005118 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.010949 |
|
||
| 3 2 1 1 | 3 2 5 5 | 23 22 | (-) 821 | 0.004398 |
|
||
| 3 2 1 1 | 2 3 3 5 | 12 23 | (-) 848 | 0.004391 |
|
||
| 3 2 1 1 | 2 3 5 5 | 22 23 | (-) 858 | -0.004398 |
|
||
| 4 2 2 1 | 1 1 1 5 | 26 21 | (-) 786 | 0.007042 |
|
||
| 4 2 2 1 | 2 1 1 5 | 27 21 | (-) 787 | 0.005717 |
|
||
| 4 2 2 1 | 2 2 1 5 | 27 22 | (-) 825 | 0.006566 |
|
||
| 4 2 2 1 | 2 3 1 5 | 27 23 | (-) 863 | -0.003483 |
|
||
| 1 2 3 1 | 2 2 1 3 | 29 12 | (-) 447 | -0.005787 |
|
||
| 1 2 3 1 | 6 2 1 3 | 33 12 | (-) 451 | 0.004786 |
|
||
| 1 2 3 1 | 10 2 1 3 | 37 12 | (+) 455 | -0.004360 |
|
||
| 1 2 3 1 | 10 2 1 3 | 37 12 | (-) 455 | 0.007915 |
|
||
| 1 2 3 1 | 11 2 1 3 | 38 12 | (+) 456 | -0.003132 |
|
||
| 1 2 3 1 | 11 2 1 3 | 38 12 | (-) 456 | 0.005780 |
|
||
| 1 2 3 1 | 4 2 1 4 | 31 17 | (-) 639 | -0.003375 |
|
||
| 1 2 3 1 | 1 1 1 5 | 28 21 | (-) 788 | 0.003792 |
|
||
| 1 2 3 1 | 10 2 1 5 | 37 22 | (-) 835 | -0.003915 |
|
||
| 3 1 1 2 | 2 1 3 1 | 12 26 | (+) 962 | -0.004360 |
|
||
| 3 1 1 2 | 2 1 3 1 | 12 26 | (-) 962 | -0.007915 |
|
||
| 3 1 1 2 | 2 1 5 1 | 22 26 | (-) 972 | 0.003915 |
|
||
| 3 1 1 2 | 2 2 3 1 | 12 27 | (+) 1000 | -0.003132 |
|
||
| 3 1 1 2 | 2 2 3 1 | 12 27 | (-) 1000 | -0.005780 |
|
||
| 3 1 1 2 | 1 3 5 1 | 21 28 | (-) 1047 | -0.007042 |
|
||
| 3 1 1 2 | 1 4 5 1 | 21 29 | (-) 1085 | -0.005717 |
|
||
| 3 1 1 2 | 2 4 5 1 | 22 29 | (-) 1086 | -0.006566 |
|
||
| 3 1 1 2 | 3 4 5 1 | 23 29 | (-) 1087 | 0.003483 |
|
||
| 3 1 1 2 | 1 5 5 1 | 21 30 | (-) 1123 | -0.003792 |
|
||
| 3 1 1 2 | 2 6 3 1 | 12 31 | (-) 1152 | -0.005787 |
|
||
| 3 1 1 2 | 2 8 4 1 | 17 33 | (-) 1233 | 0.003375 |
|
||
| 3 1 1 2 | 2 10 3 1 | 12 35 | (-) 1304 | 0.004786 |
|
||
| 4 1 2 2 | 1 6 1 1 | 26 31 | (+) 1166 | 0.004527 |
|
||
| 4 1 2 2 | 2 6 1 1 | 27 31 | (+) 1167 | 0.003210 |
|
||
| 1 1 3 2 | 4 6 1 1 | 31 31 | (-) 1171 | -0.003286 |
|
||
| 1 1 3 2 | 2 8 1 1 | 29 33 | (+) 1245 | 0.003217 |
|
||
| 1 1 3 2 | 2 8 1 1 | 29 33 | (-) 1245 | -0.003286 |
|
||
| 4 1 1 1 | 2 2 2 4 | 4 35 | (+) 2128 | -0.005183 |
|
||
| 4 1 1 1 | 2 2 2 4 | 4 35 | (-) 2128 | 0.005495 |
|
||
| 4 1 1 1 | 2 2 3 4 | 6 35 | (+) 2130 | 0.004108 |
|
||
| 4 1 1 1 | 2 2 3 4 | 6 35 | (-) 2130 | -0.004423 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.005549 |
|
||
| 4 1 1 1 | 2 3 4 4 | 8 36 | (-) 2152 | 0.004423 |
|
||
| 4 1 1 1 | 1 5 1 4 | 1 38 | (+) 2185 | -0.003687 |
|
||
| 4 1 1 1 | 1 5 1 4 | 1 38 | (-) 2185 | -0.004452 |
|
||
| 4 1 1 1 | 2 5 1 4 | 2 38 | (+) 2186 | 0.004157 |
|
||
| 4 1 1 1 | 2 5 1 4 | 2 38 | (-) 2186 | -0.004902 |
|
||
| 4 1 1 1 | 1 5 3 4 | 5 38 | (-) 2189 | 0.003422 |
|
||
| 4 1 1 1 | 1 5 5 4 | 9 38 | (+) 2193 | 0.003296 |
|
||
| 4 1 1 1 | 1 5 5 4 | 9 38 | (-) 2193 | -0.007767 |
|
||
| 4 1 1 1 | 2 5 5 4 | 10 38 | (-) 2194 | -0.004131 |
|
||
| 4 1 1 1 | 1 6 1 4 | 1 39 | (+) 2205 | -0.003916 |
|
||
| 4 1 1 1 | 1 6 2 4 | 3 39 | (-) 2207 | 0.004229 |
|
||
| 4 1 1 1 | 2 6 2 4 | 4 39 | (+) 2208 | 0.003493 |
|
||
| 4 1 1 1 | 2 6 2 4 | 4 39 | (-) 2208 | -0.004857 |
|
||
| 4 1 1 1 | 2 9 3 4 | 6 42 | (-) 2270 | 0.004399 |
|
||
| 4 1 1 1 | 1 9 4 4 | 7 42 | (-) 2271 | 0.004008 |
|
||
| 4 1 1 1 | 2 10 1 4 | 2 43 | (-) 2286 | -0.004755 |
|
||
| 4 1 1 1 | 1 7 5 5 | 9 51 | (+) 2453 | -0.005183 |
|
||
| 4 1 1 1 | 1 7 5 5 | 9 51 | (-) 2453 | 0.005495 |
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.009949 |
|
||
| 4 1 1 1 | 1 10 2 5 | 3 54 | (-) 2507 | -0.004622 |
|
||
| 4 1 1 1 | 2 10 3 5 | 6 54 | (+) 2510 | 0.003687 |
|
||
| 4 1 1 1 | 2 10 3 5 | 6 54 | (-) 2510 | 0.004452 |
|
||
| 4 1 1 1 | 1 10 4 5 | 7 54 | (+) 2511 | 0.004157 |
|
||
| 4 1 1 1 | 1 10 4 5 | 7 54 | (-) 2511 | -0.004902 |
|
||
| 4 1 1 1 | 2 10 5 5 | 10 54 | (-) 2514 | -0.003422 |
|
||
| 4 1 1 1 | 1 11 3 5 | 5 55 | (-) 2529 | -0.003602 |
|
||
| 4 1 1 1 | 2 11 3 5 | 6 55 | (+) 2530 | -0.003916 |
|
||
| 4 1 1 1 | 2 11 4 5 | 8 55 | (-) 2532 | -0.004229 |
|
||
| 4 1 1 1 | 1 11 5 5 | 9 55 | (+) 2533 | 0.003493 |
|
||
| 4 1 1 1 | 1 11 5 5 | 9 55 | (-) 2533 | -0.004857 |
|
||
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | -0.006143 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.005719 |
|
||
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.006796 |
|
||
| 3 1 2 1 | 3 3 1 4 | 13 36 | (+) 2157 | -0.005628 |
|
||
| 3 1 2 1 | 3 3 1 4 | 13 36 | (-) 2157 | 0.004138 |
|
||
| 3 1 2 1 | 1 5 1 4 | 11 38 | (+) 2195 | -0.009812 |
|
||
| 3 1 2 1 | 1 5 1 4 | 11 38 | (-) 2195 | 0.011435 |
|
||
| 3 1 2 1 | 4 5 1 4 | 14 38 | (-) 2198 | 0.004095 |
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.012340 |
|
||
| 3 1 2 1 | 3 6 1 4 | 13 39 | (-) 2217 | -0.012107 |
|
||
| 3 1 2 1 | 5 6 1 4 | 15 39 | (-) 2219 | -0.003994 |
|
||
| 3 1 2 1 | 1 7 1 5 | 11 51 | (+) 2455 | 0.004108 |
|
||
| 3 1 2 1 | 1 7 1 5 | 11 51 | (-) 2455 | -0.004423 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.005719 |
|
||
| 3 1 2 1 | 3 8 1 5 | 13 52 | (-) 2477 | 0.004138 |
|
||
| 3 1 2 1 | 4 10 1 5 | 14 54 | (+) 2518 | 0.003296 |
|
||
| 3 1 2 1 | 4 10 1 5 | 14 54 | (-) 2518 | -0.007767 |
|
||
| 3 1 2 1 | 5 10 1 5 | 15 54 | (-) 2519 | -0.004131 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.009949 |
|
||
| 2 1 3 1 | 3 4 1 4 | 18 37 | (-) 2182 | -0.004622 |
|
||
| 2 1 3 1 | 5 5 1 4 | 20 38 | (-) 2204 | -0.003602 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.010115 |
|
||
| 2 1 3 1 | 3 6 1 4 | 18 39 | (+) 2222 | 0.004826 |
|
||
| 2 1 3 1 | 3 6 1 4 | 18 39 | (-) 2222 | -0.011250 |
|
||
| 2 1 3 1 | 4 6 1 4 | 19 39 | (+) 2223 | -0.003179 |
|
||
| 2 1 3 1 | 4 6 1 4 | 19 39 | (-) 2223 | 0.003457 |
|
||
| 2 1 3 1 | 5 6 1 4 | 20 39 | (-) 2224 | -0.003561 |
|
||
| 2 1 3 1 | 2 9 1 4 | 17 42 | (-) 2281 | -0.003303 |
|
||
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | -0.006143 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.005549 |
|
||
| 2 1 3 1 | 3 8 1 5 | 18 52 | (-) 2482 | 0.004423 |
|
||
| 2 1 3 1 | 1 10 1 5 | 16 54 | (+) 2520 | -0.009812 |
|
||
| 2 1 3 1 | 1 10 1 5 | 16 54 | (-) 2520 | 0.011435 |
|
||
| 2 1 3 1 | 4 10 1 5 | 19 54 | (-) 2523 | 0.004095 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.006796 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.010115 |
|
||
| 2 1 3 1 | 3 11 1 5 | 18 55 | (-) 2542 | -0.011250 |
|
||
| 2 1 3 1 | 4 11 1 5 | 19 55 | (-) 2543 | 0.003457 |
|
||
| 2 1 3 1 | 5 11 1 5 | 20 55 | (-) 2544 | -0.003561 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.012340 |
|
||
| 4 2 1 2 | 1 1 2 1 | 3 56 | (-) 2547 | -0.012107 |
|
||
| 4 2 1 2 | 1 1 3 1 | 5 56 | (-) 2549 | -0.003994 |
|
||
| 4 2 1 2 | 1 4 1 1 | 1 59 | (+) 2605 | 0.005628 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 59 | (+) 2606 | -0.004826 |
|
||
| 4 2 1 2 | 2 4 1 1 | 2 59 | (-) 2606 | -0.004755 |
|
||
| 4 2 1 2 | 1 4 4 1 | 7 59 | (-) 2611 | -0.003303 |
|
||
| 3 2 2 2 | 1 3 1 1 | 11 58 | (-) 2595 | 0.004399 |
|
||
| 3 2 2 2 | 2 3 1 1 | 12 58 | (-) 2596 | 0.004008 |
|
||
| 4 3 1 3 | 1 2 4 1 | 7 62 | (+) 2671 | 0.003179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.199404
|
||
|
||
|
||
Printed all double excitations greater than 0.003086
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -110.7482817561970165
|
||
Iter. 1: Coupled cluster CCSD energy : -110.7584329177632867
|
||
Iter. 2: Coupled cluster CCSD energy : -110.7617695179053499
|
||
Iter. 3: Coupled cluster CCSD energy : -110.7617505334449248
|
||
Iter. 4: Coupled cluster CCSD energy : -110.7617586257706677
|
||
Iter. 5: Coupled cluster CCSD energy : -110.7617592578111356
|
||
Iter. 6: Coupled cluster CCSD energy : -110.7617590275393695
|
||
Iter. 7: Coupled cluster CCSD energy : -110.7617591290386656
|
||
Iter. 8: Coupled cluster CCSD energy : -110.7617591201900353
|
||
|
||
CCSD energy converged to within 0.10D-07 is -110.761759120190
|
||
Final 2-norm of the CC vector function: 5.81649555D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -110.5230078900
|
||
|
||
Total RSTAR energy: -110.7482817562
|
||
|
||
Total CCSD energy: -110.7617591202
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
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 0.5497419823 14.9592402966
|
||
2 0.7502848363 20.4162889464
|
||
3 0.7890128121 21.4701307772
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -110.212017137893781
|
||
@@ 1 2 -110.011474283927598
|
||
@@ 1 3 -109.972746308068551
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0862 %
|
||
|
||
Double Excitation Contribution : 3.9138 %
|
||
|
||
||T1||/||T2|| : 4.9548
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.977480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.108628 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061271 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.064461 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.064461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
Printed all single excitations greater than 0.196047
|
||
|
||
Printed all double excitations greater than 0.039567
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0498 %
|
||
|
||
Double Excitation Contribution : 2.9502 %
|
||
|
||
||T1||/||T2|| : 5.7355
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | 0.505407 |
|
||
| 1 1 | 2 5 | 46 | | 0.831287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.034625 |
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.076357 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.038794 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.038794 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
Printed all single excitations greater than 0.197028
|
||
|
||
Printed all double excitations greater than 0.034352
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5083 %
|
||
|
||
Double Excitation Contribution : 3.4917 %
|
||
|
||
||T1||/||T2|| : 5.2573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | 0.827111 |
|
||
| 1 1 | 2 5 | 46 | | -0.496428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.055825 |
|
||
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.048101 |
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.048668 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.042603 |
|
||
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.039816 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.042603 |
|
||
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.039816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9722
|
||
|
||
Printed all single excitations greater than 0.196477
|
||
|
||
Printed all double excitations greater than 0.037372
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
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 0.5299163966 14.4197586667
|
||
2 0.6284219764 17.1002318465
|
||
3 0.7297955453 19.8587469768
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -110.231842723603918
|
||
@@ 1 2 -110.133337143763470
|
||
@@ 1 3 -110.031963574930487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0382 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1550 % / 0.8068 %
|
||
|
||
||T1||/||T2|| : 10.1474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.991544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044491 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.029350 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.032558 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.032558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
|
||
Printed all single excitations greater than 0.199036
|
||
|
||
|
||
Printed all double excitations greater than 0.019614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0600 % / 0.3051 %
|
||
|
||
||T1||/||T2|| : 16.5196
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.989094 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.016190 |
|
||
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016429 |
|
||
| 1 1 1 1 | 7 2 5 5 | 51 46 | (-) 1321 | 0.012214 |
|
||
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.012701 |
|
||
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.012701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.199635
|
||
|
||
|
||
Printed all double excitations greater than 0.012085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9735 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3029 % / 0.7236 %
|
||
|
||
||T1||/||T2|| : 9.8192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | 0.971189 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.022270 |
|
||
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.021001 |
|
||
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.025928 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.026092 |
|
||
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.023249 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.026092 |
|
||
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.023249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198971
|
||
|
||
|
||
Printed all double excitations greater than 0.020263
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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 0.4852351031 13.2039188237
|
||
2 0.7143778926 19.4392113064
|
||
3 0.8089106654 22.0115789080
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -110.276524017051514
|
||
@@ 2 2 -110.047381227599416
|
||
@@ 2 3 -109.952848454781801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7906 %
|
||
|
||
Double Excitation Contribution : 4.2094 %
|
||
|
||
||T1||/||T2|| : 4.7703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.974727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.052199 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.131677 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.066288 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.047555 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.045875 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.195745
|
||
|
||
Printed all double excitations greater than 0.041034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1549 %
|
||
|
||
Double Excitation Contribution : 3.8451 %
|
||
|
||
||T1||/||T2|| : 5.0007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.965547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.056855 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.074485 |
|
||
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.050867 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.058531 |
|
||
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.047553 |
|
||
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.044122 |
|
||
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.055187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.196117
|
||
|
||
Printed all double excitations greater than 0.039218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1522 %
|
||
|
||
Double Excitation Contribution : 2.8478 %
|
||
|
||
||T1||/||T2|| : 5.8408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.974732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.065005 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.038313 |
|
||
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.039988 |
|
||
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | -0.045642 |
|
||
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.034759 |
|
||
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.041541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.197132
|
||
|
||
Printed all double excitations greater than 0.033751
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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 0.4147263392 11.2852777566
|
||
2 0.6927509688 18.8507127729
|
||
3 0.7461346367 20.3033562715
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -110.347032781038337
|
||
@@ 2 2 -110.069008151423816
|
||
@@ 2 3 -110.015624483493511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0801 % / 0.5367 %
|
||
|
||
||T1||/||T2|| : 12.6935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.978964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038090 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.022532 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.021209 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.022898 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3033 % / 0.9093 %
|
||
|
||
||T1||/||T2|| : 9.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.965807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.030021 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.024293 |
|
||
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023129 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.022060 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.029168 |
|
||
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023627 |
|
||
| 1 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.022606 |
|
||
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.025945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198784
|
||
|
||
|
||
Printed all double excitations greater than 0.022024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1165 % / 0.5695 %
|
||
|
||
||T1||/||T2|| : 12.0322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.965115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.024805 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022187 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.023837 |
|
||
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.016735 |
|
||
| 2 1 1 1 | 5 7 1 4 | 5 40 | (-) 1487 | 0.017243 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.019289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.199313
|
||
|
||
|
||
Printed all double excitations greater than 0.016565
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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 0.4852351031 13.2039188237
|
||
2 0.7143778926 19.4392113064
|
||
3 0.8089106654 22.0115789080
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -110.276524017051514
|
||
@@ 3 2 -110.047381227599416
|
||
@@ 3 3 -109.952848454781815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7906 %
|
||
|
||
Double Excitation Contribution : 4.2094 %
|
||
|
||
||T1||/||T2|| : 4.7703
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.974727 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.052199 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.131677 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.066288 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.045875 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.047555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
Printed all single excitations greater than 0.195745
|
||
|
||
Printed all double excitations greater than 0.041034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1549 %
|
||
|
||
Double Excitation Contribution : 3.8451 %
|
||
|
||
||T1||/||T2|| : 5.0007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.965547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.056855 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.058531 |
|
||
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.047553 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.074485 |
|
||
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.050867 |
|
||
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.044122 |
|
||
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.055187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.196117
|
||
|
||
Printed all double excitations greater than 0.039218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1522 %
|
||
|
||
Double Excitation Contribution : 2.8478 %
|
||
|
||
||T1||/||T2|| : 5.8408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.974732 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.065005 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.038313 |
|
||
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.039988 |
|
||
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.034759 |
|
||
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | -0.045642 |
|
||
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.041541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.197132
|
||
|
||
Printed all double excitations greater than 0.033751
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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 0.4147263392 11.2852777566
|
||
2 0.6927509688 18.8507127729
|
||
3 0.7461346367 20.3033562715
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -110.347032781038337
|
||
@@ 3 2 -110.069008151423816
|
||
@@ 3 3 -110.015624483493511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3832 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0801 % / 0.5367 %
|
||
|
||
||T1||/||T2|| : 12.6935
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.978964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.038090 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.022532 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022898 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.021209 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.199382
|
||
|
||
|
||
Printed all double excitations greater than 0.015707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3033 % / 0.9093 %
|
||
|
||
||T1||/||T2|| : 9.0258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.965807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.030021 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.029168 |
|
||
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.023627 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.024293 |
|
||
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.023129 |
|
||
| 4 1 2 1 | 1 5 1 3 | 26 27 | (-) 1014 | -0.022606 |
|
||
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.025945 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.022060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198784
|
||
|
||
|
||
Printed all double excitations greater than 0.022024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3140 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1165 % / 0.5695 %
|
||
|
||
||T1||/||T2|| : 12.0322
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.965115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.024805 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022187 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.023837 |
|
||
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.016735 |
|
||
| 3 1 1 1 | 5 7 2 4 | 10 40 | (-) 1492 | 0.017243 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.019289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
|
||
Printed all single excitations greater than 0.199313
|
||
|
||
|
||
Printed all double excitations greater than 0.016565
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
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 0.9177087576 24.9721255949
|
||
2 0.9233685968 25.1261376558
|
||
3 1.1481589885 31.2429953713
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.844050362627470
|
||
@@ 4 2 -109.838390523356551
|
||
@@ 4 3 -109.613600131650742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.9721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0547 %
|
||
|
||
Double Excitation Contribution : 6.9453 %
|
||
|
||
||T1||/||T2|| : 3.6604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.671547 |
|
||
| 3 2 | 1 1 | 11 | | 0.671547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.159576 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.062532 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.062532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
Printed all single excitations greater than 0.192930
|
||
|
||
Printed all double excitations greater than 0.052708
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1261 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4617 %
|
||
|
||
Double Excitation Contribution : 3.5383 %
|
||
|
||
||T1||/||T2|| : 5.2213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.682066 |
|
||
| 3 2 | 1 1 | 11 | | 0.682066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.051497 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.051497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.196430
|
||
|
||
Printed all double excitations greater than 0.037621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.2430 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.4005 %
|
||
|
||
Double Excitation Contribution : 90.5995 %
|
||
|
||
||T1||/||T2|| : 0.3221
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.129657 |
|
||
| 3 2 | 1 1 | 11 | | 0.129657 |
|
||
| 4 1 | 1 5 | 9 | | 0.239990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.861701 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.212258 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.212258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.061320
|
||
|
||
Printed all double excitations greater than 0.190368
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
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 0.9004131830 24.5014890697
|
||
2 0.9148370610 24.8939827571
|
||
3 1.1278767997 30.6910889395
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.861345937213287
|
||
@@ 4 2 -109.846922059161955
|
||
@@ 4 3 -109.633882320440264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2194 % / 0.7775 %
|
||
|
||
||T1||/||T2|| : 9.9658
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.683222 |
|
||
| 3 2 | 1 1 | 11 | | 0.683222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.025528 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.025528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.199001
|
||
|
||
|
||
Printed all double excitations greater than 0.019968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6659 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2538 % / 2.0803 %
|
||
|
||
||T1||/||T2|| : 6.4687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.684898 |
|
||
| 3 2 | 1 1 | 11 | | -0.684898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.094884 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.034309 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.034309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.197652
|
||
|
||
|
||
Printed all double excitations greater than 0.030555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6911 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.4216 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6564 % / 84.9220 %
|
||
|
||
||T1||/||T2|| : 0.4105
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.262038 |
|
||
| 3 2 | 1 1 | 11 | | -0.262038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.844313 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9221
|
||
|
||
|
||
Printed all single excitations greater than 0.075952
|
||
|
||
|
||
Printed all double excitations greater than 0.185017
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 65
|
||
Number of t2 amplitudes : 3837
|
||
Total number of amplitudes in ccsd : 3902
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -110.7617591201900353
|
||
Iter. 1: Coupled cluster CC3 energy : -110.7654109249732528
|
||
Iter. 2: Coupled cluster CC3 energy : -110.7655291079662163
|
||
Iter. 3: Coupled cluster CC3 energy : -110.7656110072193059
|
||
Iter. 4: Coupled cluster CC3 energy : -110.7656164788183872
|
||
Iter. 5: Coupled cluster CC3 energy : -110.7656153640572398
|
||
Iter. 6: Coupled cluster CC3 energy : -110.7656153956336311
|
||
Iter. 7: Coupled cluster CC3 energy : -110.7656154126734549
|
||
Iter. 8: Coupled cluster CC3 energy : -110.7656154125960200
|
||
|
||
CC3 energy converged to within 0.10D-07 is -110.765615412596
|
||
Final 2-norm of the CC vector function: 1.87012222D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -110.5230078900
|
||
|
||
Total RSTAR energy: -110.7617591202
|
||
|
||
Total CC3 energy: -110.7656154126
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 3902
|
||
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= 0.789013
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5503304624 14.9752536554
|
||
2 0.7496531992 20.3991012264
|
||
3 0.7898405903 21.4926557665
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -110.215284950174635
|
||
@@ 1 2 -110.015962213443359
|
||
@@ 1 3 -109.975774822323729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5430 %
|
||
|
||
Double Excitation Contribution : 4.4570 %
|
||
|
||
||T1||/||T2|| : 4.6300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.974705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.045070 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115742 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063471 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.069160 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.069160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.195492
|
||
|
||
Printed all double excitations greater than 0.042223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6731 %
|
||
|
||
Double Excitation Contribution : 3.3269 %
|
||
|
||
||T1||/||T2|| : 5.3906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | 0.475728 |
|
||
| 1 1 | 2 5 | 46 | | 0.846762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.037907 |
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.079399 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.045175 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.045175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196645
|
||
|
||
Printed all double excitations greater than 0.036480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7449 %
|
||
|
||
Double Excitation Contribution : 4.2551 %
|
||
|
||
||T1||/||T2|| : 4.7436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | 0.832446 |
|
||
| 1 1 | 2 5 | 46 | | -0.478868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.065780 |
|
||
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.057618 |
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.048201 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.050982 |
|
||
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.043239 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.050982 |
|
||
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.043239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.195699
|
||
|
||
Printed all double excitations greater than 0.041256
|
||
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= 0.789841
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.550331 14.975258
|
||
2 0.749653 20.399102
|
||
3 0.789842 21.492684
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -109.975773770636593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5430 %
|
||
|
||
Double Excitation Contribution : 4.4570 %
|
||
|
||
||T1||/||T2|| : 4.6300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.974705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.045070 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115742 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063471 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.069160 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.069160 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.195492
|
||
|
||
Printed all double excitations greater than 0.042223
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3991 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6731 %
|
||
|
||
Double Excitation Contribution : 3.3269 %
|
||
|
||
||T1||/||T2|| : 5.3906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | 0.475715 |
|
||
| 1 1 | 2 5 | 46 | | 0.846770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.037906 |
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.079399 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.045175 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.045175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196645
|
||
|
||
Printed all double excitations greater than 0.036479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7449 %
|
||
|
||
Double Excitation Contribution : 4.2551 %
|
||
|
||
||T1||/||T2|| : 4.7435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | 0.832451 |
|
||
| 1 1 | 2 5 | 46 | | -0.478858 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.065781 |
|
||
| 1 1 1 1 | 2 1 5 4 | 46 34 | 1069 | 0.057618 |
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.048200 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | 1574 | 0.050983 |
|
||
| 2 1 2 1 | 3 1 1 4 | 58 34 | 1687 | -0.043239 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | 1864 | 0.050983 |
|
||
| 3 1 3 1 | 3 1 1 4 | 63 34 | 1987 | -0.043239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.195699
|
||
|
||
Printed all double excitations greater than 0.041256
|
||
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= 0.749653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.550336 14.975403
|
||
2 0.749667 20.399484
|
||
|
||
Converged root to diff. -0.000014 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -110.015948140855954
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5489 %
|
||
|
||
Double Excitation Contribution : 4.4511 %
|
||
|
||
||T1||/||T2|| : 4.6332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.974735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.044993 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115656 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063456 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.069112 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.069112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.195498
|
||
|
||
Printed all double excitations greater than 0.042195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6772 %
|
||
|
||
Double Excitation Contribution : 3.3228 %
|
||
|
||
||T1||/||T2|| : 5.3940
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | 0.475795 |
|
||
| 1 1 | 2 5 | 46 | | 0.846749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 4 4 | 34 34 | 595 | -0.037842 |
|
||
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | 0.079381 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.045134 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.045134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.196649
|
||
|
||
Printed all double excitations greater than 0.036457
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.550336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.550356 14.975947
|
||
|
||
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -110.215259459104260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5792 %
|
||
|
||
Double Excitation Contribution : 4.4208 %
|
||
|
||
||T1||/||T2|| : 4.6498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.974893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | 0.044589 |
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115219 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063360 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.068873 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.068873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9895
|
||
|
||
Printed all single excitations greater than 0.195529
|
||
|
||
Printed all double excitations greater than 0.042051
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 7739
|
||
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= 0.729796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5307779112 14.4432016706
|
||
2 0.6290831671 17.1182237588
|
||
3 0.7319173036 19.9164829591
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -110.234837501440481
|
||
@@ 1 2 -110.136532245538746
|
||
@@ 1 3 -110.033698108963279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1744 % / 0.9087 %
|
||
|
||
||T1||/||T2|| : 9.5566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.990863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047101 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031040 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.034789 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.034789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0668 % / 0.3349 %
|
||
|
||
||T1||/||T2|| : 15.7464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.988937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.017354 |
|
||
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016899 |
|
||
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.013313 |
|
||
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.013313 |
|
||
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012757 |
|
||
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.199598
|
||
|
||
|
||
Printed all double excitations greater than 0.012676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9165 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3736 % / 0.8705 %
|
||
|
||
||T1||/||T2|| : 8.9095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | 0.969617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.023108 |
|
||
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.024663 |
|
||
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.030238 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.023564 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.030226 |
|
||
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.024731 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.023564 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.030226 |
|
||
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.024731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022308
|
||
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= 0.731917
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530779 14.443235
|
||
2 0.629084 17.118234
|
||
3 0.731922 19.916605
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -110.033693616755542
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1744 % / 0.9087 %
|
||
|
||
||T1||/||T2|| : 9.5566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.990863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047101 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031040 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.034789 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.034789 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0668 % / 0.3349 %
|
||
|
||
||T1||/||T2|| : 15.7464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.988937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.017354 |
|
||
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016899 |
|
||
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.013313 |
|
||
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.013313 |
|
||
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012757 |
|
||
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.199598
|
||
|
||
|
||
Printed all double excitations greater than 0.012676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3736 % / 0.8705 %
|
||
|
||
||T1||/||T2|| : 8.9095
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 34 | | 0.969617 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 6 1 4 4 | 39 34 | (-) 775 | 0.023108 |
|
||
| 1 1 1 1 | 2 1 5 4 | 46 34 | (+) 1069 | 0.024663 |
|
||
| 1 1 1 1 | 2 1 5 4 | 46 34 | (-) 1069 | 0.030238 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | (+) 1574 | 0.023564 |
|
||
| 2 1 2 1 | 1 1 1 4 | 56 34 | (-) 1574 | 0.030226 |
|
||
| 2 1 2 1 | 3 1 1 4 | 58 34 | (-) 1687 | -0.024731 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | (+) 1864 | 0.023564 |
|
||
| 3 1 3 1 | 1 1 1 4 | 61 34 | (-) 1864 | 0.030226 |
|
||
| 3 1 3 1 | 3 1 1 4 | 63 34 | (-) 1987 | -0.024731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9728
|
||
|
||
|
||
Printed all single excitations greater than 0.198752
|
||
|
||
|
||
Printed all double excitations greater than 0.022308
|
||
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= 0.629084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530781 14.443290
|
||
2 0.629082 17.118199
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -110.136533160239068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1739 % / 0.9063 %
|
||
|
||
||T1||/||T2|| : 9.5694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.990881 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.047033 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030996 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.034738 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.034738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198917
|
||
|
||
|
||
Printed all double excitations greater than 0.020787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0666 % / 0.3344 %
|
||
|
||
||T1||/||T2|| : 15.7614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 46 | | 0.988941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.017325 |
|
||
| 1 1 1 1 | 3 2 5 5 | 47 46 | (-) 1127 | 0.016890 |
|
||
| 2 1 2 1 | 2 2 1 5 | 57 46 | (-) 1642 | -0.013302 |
|
||
| 3 1 3 1 | 2 2 1 5 | 62 46 | (-) 1937 | -0.013302 |
|
||
| 1 2 2 1 | 2 2 1 5 | 27 22 | (-) 2518 | 0.012746 |
|
||
| 1 3 3 1 | 2 2 1 5 | 29 22 | (-) 3314 | 0.012746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.199599
|
||
|
||
|
||
Printed all double excitations greater than 0.012664
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.530781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.530791 14.443568
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -110.234824041718454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1734 % / 0.9036 %
|
||
|
||
||T1||/||T2|| : 9.5838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 45 | | 0.990898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.046950 |
|
||
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030951 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.034682 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.034682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
|
||
Printed all single excitations greater than 0.198920
|
||
|
||
|
||
Printed all double excitations greater than 0.020756
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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= 0.808911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4854051293 13.2085454696
|
||
2 0.7156501741 19.4738318467
|
||
3 0.8076645506 21.9776703983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -110.280210283340807
|
||
@@ 2 2 -110.049965238519235
|
||
@@ 2 3 -109.957950862025356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3475 %
|
||
|
||
Double Excitation Contribution : 4.6525 %
|
||
|
||
||T1||/||T2|| : 4.5270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.972494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059173 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137753 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068180 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.050793 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.049172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195292
|
||
|
||
Printed all double excitations greater than 0.043139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2371 %
|
||
|
||
Double Excitation Contribution : 4.7629 %
|
||
|
||
||T1||/||T2|| : 4.4716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.960794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.067254 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086326 |
|
||
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054551 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069151 |
|
||
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051266 |
|
||
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045923 |
|
||
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.065314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195179
|
||
|
||
Printed all double excitations greater than 0.043648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7817 %
|
||
|
||
Double Excitation Contribution : 3.2183 %
|
||
|
||
||T1||/||T2|| : 5.4838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.973079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072049 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.041527 |
|
||
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.041192 |
|
||
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | -0.047764 |
|
||
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.037694 |
|
||
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.044245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196755
|
||
|
||
Printed all double excitations greater than 0.035879
|
||
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= 0.807665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485405 13.208548
|
||
2 0.715649 19.473795
|
||
3 0.807665 21.977694
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -109.957949982702857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3475 %
|
||
|
||
Double Excitation Contribution : 4.6525 %
|
||
|
||
||T1||/||T2|| : 4.5270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.972494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059173 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137753 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068180 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.050793 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.049172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195292
|
||
|
||
Printed all double excitations greater than 0.043139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2371 %
|
||
|
||
Double Excitation Contribution : 4.7629 %
|
||
|
||
||T1||/||T2|| : 4.4716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.960794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.067254 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.086326 |
|
||
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054551 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.069151 |
|
||
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051266 |
|
||
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045923 |
|
||
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.065314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195179
|
||
|
||
Printed all double excitations greater than 0.043648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7817 %
|
||
|
||
Double Excitation Contribution : 3.2183 %
|
||
|
||
||T1||/||T2|| : 5.4838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.973079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072049 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.041527 |
|
||
| 2 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.041192 |
|
||
| 2 1 1 1 | 1 5 4 4 | 16 38 | 1422 | -0.047764 |
|
||
| 2 1 1 1 | 5 5 4 4 | 20 38 | 1426 | -0.037694 |
|
||
| 1 1 2 1 | 7 6 1 4 | 32 39 | 1476 | 0.044245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196755
|
||
|
||
Printed all double excitations greater than 0.035879
|
||
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= 0.715649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485418 13.208907
|
||
2 0.715613 19.472822
|
||
|
||
Converged root to diff. 0.000036 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -110.050002338594695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3596 %
|
||
|
||
Double Excitation Contribution : 4.6404 %
|
||
|
||
||T1||/||T2|| : 4.5332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.972558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058953 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137583 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068142 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.050710 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.049087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195304
|
||
|
||
Printed all double excitations greater than 0.043083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2648 %
|
||
|
||
Double Excitation Contribution : 4.7352 %
|
||
|
||
||T1||/||T2|| : 4.4854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.960939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.066917 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.085979 |
|
||
| 2 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.054472 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.068824 |
|
||
| 2 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.051185 |
|
||
| 1 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045893 |
|
||
| 1 1 2 1 | 8 5 1 3 | 33 27 | 1021 | 0.064989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195207
|
||
|
||
Printed all double excitations greater than 0.043521
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485452 13.209823
|
||
|
||
Converged root to diff. -0.000034 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -110.280163352333574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3867 %
|
||
|
||
Double Excitation Contribution : 4.6133 %
|
||
|
||
||T1||/||T2|| : 4.5471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.972698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058465 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137200 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068054 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.050523 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | 1362 | -0.048896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195332
|
||
|
||
Printed all double excitations greater than 0.042957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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= 0.746135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4153912276 11.3033702921
|
||
2 0.6940863771 18.8870510833
|
||
3 0.7449510398 20.2711489627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -110.350224184979709
|
||
@@ 2 2 -110.071529035452897
|
||
@@ 2 3 -110.020664372754979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0877 % / 0.5865 %
|
||
|
||
||T1||/||T2|| : 12.1374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.978578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039611 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023228 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022403 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.016422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3760 % / 1.1165 %
|
||
|
||
||T1||/||T2|| : 8.1240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.963958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035406 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028632 |
|
||
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024787 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026428 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034336 |
|
||
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025463 |
|
||
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.030581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
|
||
Printed all double excitations greater than 0.024434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1315 % / 0.6342 %
|
||
|
||
||T1||/||T2|| : 11.3844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.964232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.027094 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022828 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024637 |
|
||
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.017954 |
|
||
| 2 1 1 1 | 5 7 1 4 | 5 40 | (-) 1487 | 0.017755 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.017500
|
||
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= 0.744951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415391 11.303363
|
||
2 0.694084 18.886978
|
||
3 0.744951 20.271161
|
||
|
||
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 -110.020663924948508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0877 % / 0.5865 %
|
||
|
||
||T1||/||T2|| : 12.1374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.978578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039611 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023228 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022403 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.016422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3760 % / 1.1165 %
|
||
|
||
||T1||/||T2|| : 8.1241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.963958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035406 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028632 |
|
||
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024787 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026428 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034336 |
|
||
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025463 |
|
||
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.030581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
|
||
Printed all double excitations greater than 0.024434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1315 % / 0.6342 %
|
||
|
||
||T1||/||T2|| : 11.3844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 22 | | 0.964232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.027094 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022828 |
|
||
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024637 |
|
||
| 2 1 1 1 | 5 5 3 4 | 15 38 | (-) 1421 | 0.017954 |
|
||
| 2 1 1 1 | 5 7 1 4 | 5 40 | (-) 1487 | 0.017755 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.020711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.017500
|
||
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= 0.694084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415396 11.303490
|
||
2 0.694064 18.886442
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -110.071551409295196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0876 % / 0.5859 %
|
||
|
||
||T1||/||T2|| : 12.1440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.978584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039591 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023222 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022386 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024295 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.016413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3749 % / 1.1135 %
|
||
|
||
||T1||/||T2|| : 8.1356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 16 | | 0.963993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035318 |
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.028562 |
|
||
| 2 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.024764 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.026357 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.034256 |
|
||
| 2 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.025439 |
|
||
| 1 1 2 1 | 8 5 1 3 | 33 27 | (-) 1021 | -0.030527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198506
|
||
|
||
|
||
Printed all double excitations greater than 0.024400
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.415396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415422 11.304200
|
||
|
||
Converged root to diff. -0.000026 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -110.350193686072458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0871 % / 0.5824 %
|
||
|
||
||T1||/||T2|| : 12.1810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 21 | | 0.978618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039466 |
|
||
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023182 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.022303 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.024202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.016364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3268
|
||
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= 0.808911
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4854051293 13.2085454696
|
||
2 0.7156501741 19.4738318467
|
||
3 0.8076645506 21.9776703983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -110.280210283340807
|
||
@@ 3 2 -110.049965238519235
|
||
@@ 3 3 -109.957950862025356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3475 %
|
||
|
||
Double Excitation Contribution : 4.6525 %
|
||
|
||
||T1||/||T2|| : 4.5270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.972494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059173 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137753 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068180 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.049172 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.050793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195292
|
||
|
||
Printed all double excitations greater than 0.043139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2371 %
|
||
|
||
Double Excitation Contribution : 4.7629 %
|
||
|
||
||T1||/||T2|| : 4.4716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.960794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.067254 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069151 |
|
||
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051266 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086326 |
|
||
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054551 |
|
||
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045923 |
|
||
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.065314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195179
|
||
|
||
Printed all double excitations greater than 0.043648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7817 %
|
||
|
||
Double Excitation Contribution : 3.2183 %
|
||
|
||
||T1||/||T2|| : 5.4838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.973079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072049 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.041527 |
|
||
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.041192 |
|
||
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.037694 |
|
||
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | -0.047764 |
|
||
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.044245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196755
|
||
|
||
Printed all double excitations greater than 0.035879
|
||
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= 0.807665
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485405 13.208548
|
||
2 0.715649 19.473795
|
||
3 0.807665 21.977694
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -109.957949982702857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2085 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3475 %
|
||
|
||
Double Excitation Contribution : 4.6525 %
|
||
|
||
||T1||/||T2|| : 4.5270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.972494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.059173 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137753 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068180 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.049172 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.050793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195292
|
||
|
||
Printed all double excitations greater than 0.043139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2371 %
|
||
|
||
Double Excitation Contribution : 4.7629 %
|
||
|
||
||T1||/||T2|| : 4.4716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.960794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.067254 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.069151 |
|
||
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051266 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.086326 |
|
||
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054551 |
|
||
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045923 |
|
||
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.065314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.195179
|
||
|
||
Printed all double excitations greater than 0.043648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7817 %
|
||
|
||
Double Excitation Contribution : 3.2183 %
|
||
|
||
||T1||/||T2|| : 5.4838
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.973079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.072049 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.041527 |
|
||
| 3 1 1 1 | 3 5 2 4 | 8 38 | 1414 | 0.041192 |
|
||
| 3 1 1 1 | 5 5 3 4 | 15 38 | 1421 | -0.037694 |
|
||
| 3 1 1 1 | 1 5 5 4 | 21 38 | 1427 | -0.047764 |
|
||
| 1 1 3 1 | 5 6 1 4 | 32 39 | 1476 | 0.044245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.196755
|
||
|
||
Printed all double excitations greater than 0.035879
|
||
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= 0.715649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485418 13.208907
|
||
2 0.715613 19.472822
|
||
|
||
Converged root to diff. 0.000036 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -110.050002338594695
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3596 %
|
||
|
||
Double Excitation Contribution : 4.6404 %
|
||
|
||
||T1||/||T2|| : 4.5332
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.972558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058953 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137583 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068142 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.049087 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.050710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195304
|
||
|
||
Printed all double excitations greater than 0.043083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2648 %
|
||
|
||
Double Excitation Contribution : 4.7352 %
|
||
|
||
||T1||/||T2|| : 4.4854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.960939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 5 3 | 21 27 | 1009 | -0.066917 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.068824 |
|
||
| 3 1 1 1 | 2 6 2 3 | 7 28 | 1033 | -0.051185 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.085979 |
|
||
| 3 1 1 1 | 2 6 3 3 | 12 28 | 1038 | -0.054472 |
|
||
| 4 1 2 1 | 1 5 1 3 | 26 27 | 1014 | 0.045893 |
|
||
| 1 1 3 1 | 6 5 1 3 | 33 27 | 1021 | 0.064989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.195207
|
||
|
||
Printed all double excitations greater than 0.043521
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.485418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.485452 13.209823
|
||
|
||
Converged root to diff. -0.000034 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -110.280163352333574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3867 %
|
||
|
||
Double Excitation Contribution : 4.6133 %
|
||
|
||
||T1||/||T2|| : 4.5471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.972698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.058465 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.137200 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.068054 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | 1357 | -0.048896 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | 1362 | -0.050523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.195332
|
||
|
||
Printed all double excitations greater than 0.042957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 6498
|
||
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= 0.746135
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4153912276 11.3033702921
|
||
2 0.6940863771 18.8870510833
|
||
3 0.7449510398 20.2711489627
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -110.350224184979695
|
||
@@ 3 2 -110.071529035452897
|
||
@@ 3 3 -110.020664372754979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0877 % / 0.5865 %
|
||
|
||
||T1||/||T2|| : 12.1374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.978578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039611 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023228 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024312 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.022403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.016422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8871 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3760 % / 1.1165 %
|
||
|
||
||T1||/||T2|| : 8.1240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.963958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035406 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034336 |
|
||
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025463 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028632 |
|
||
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024787 |
|
||
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.030581 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
|
||
Printed all double excitations greater than 0.024434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2711 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1315 % / 0.6342 %
|
||
|
||
||T1||/||T2|| : 11.3844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.964232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.027094 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022828 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024637 |
|
||
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.017954 |
|
||
| 3 1 1 1 | 5 7 2 4 | 10 40 | (-) 1492 | 0.017755 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.020711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.017500
|
||
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= 0.744951
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415391 11.303363
|
||
2 0.694084 18.886978
|
||
3 0.744951 20.271161
|
||
|
||
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 -110.020663924948508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3258 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0877 % / 0.5865 %
|
||
|
||
||T1||/||T2|| : 12.1374
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.978578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039611 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023228 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024312 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.022403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.016422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3760 % / 1.1165 %
|
||
|
||
||T1||/||T2|| : 8.1241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.963958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035406 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034336 |
|
||
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025463 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028632 |
|
||
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024787 |
|
||
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.030581 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.198502
|
||
|
||
|
||
Printed all double excitations greater than 0.024434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2712 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2343 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1315 % / 0.6342 %
|
||
|
||
||T1||/||T2|| : 11.3844
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 22 | | 0.964232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | -0.027094 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.022828 |
|
||
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024637 |
|
||
| 3 1 1 1 | 5 5 4 4 | 20 38 | (-) 1426 | 0.017954 |
|
||
| 3 1 1 1 | 5 7 2 4 | 10 40 | (-) 1492 | 0.017755 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.020711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.199233
|
||
|
||
|
||
Printed all double excitations greater than 0.017500
|
||
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= 0.694084
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415396 11.303490
|
||
2 0.694064 18.886442
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -110.071551409295196
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0876 % / 0.5859 %
|
||
|
||
||T1||/||T2|| : 12.1440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.978584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039591 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023222 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024295 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.022386 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199325
|
||
|
||
|
||
Printed all double excitations greater than 0.016413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3749 % / 1.1135 %
|
||
|
||
||T1||/||T2|| : 8.1356
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 16 | | 0.963993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 5 3 | 21 27 | (-) 1009 | 0.035318 |
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.034256 |
|
||
| 3 1 1 1 | 2 6 2 3 | 7 28 | (-) 1033 | 0.025439 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.028562 |
|
||
| 3 1 1 1 | 2 6 3 3 | 12 28 | (-) 1038 | 0.024764 |
|
||
| 1 1 3 1 | 6 5 1 3 | 33 27 | (-) 1021 | -0.030527 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.026357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.198506
|
||
|
||
|
||
Printed all double excitations greater than 0.024400
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.415396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415422 11.304200
|
||
|
||
Converged root to diff. -0.000026 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -110.350193686072458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0871 % / 0.5824 %
|
||
|
||
||T1||/||T2|| : 12.1810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 21 | | 0.978618 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.039466 |
|
||
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.023182 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.024202 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.022303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199329
|
||
|
||
|
||
Printed all double excitations greater than 0.016364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2764
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.148159
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9145522841 24.8862335837
|
||
2 0.9236416791 25.1335686031
|
||
3 1.0810398735 29.4165913450
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.851063128460225
|
||
@@ 4 2 -109.841973733467597
|
||
@@ 4 3 -109.684575539061811
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8862 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0727 %
|
||
|
||
Double Excitation Contribution : 10.9273 %
|
||
|
||
||T1||/||T2|| : 2.8551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.656656 |
|
||
| 3 2 | 1 1 | 11 | | 0.656656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.230735 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.078080 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.078080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.188757
|
||
|
||
Printed all double excitations greater than 0.066113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7208 %
|
||
|
||
Double Excitation Contribution : 4.2792 %
|
||
|
||
||T1||/||T2|| : 4.7296
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.679429 |
|
||
| 3 2 | 1 1 | 11 | | 0.679429 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.041863 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.041863 |
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.059489 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.059489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.195674
|
||
|
||
Printed all double excitations greater than 0.041372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.6592 %
|
||
|
||
Double Excitation Contribution : 90.3408 %
|
||
|
||
||T1||/||T2|| : 0.3270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.180567 |
|
||
| 3 2 | 1 1 | 11 | | 0.180567 |
|
||
| 4 1 | 1 5 | 9 | | 0.173149 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.869127 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.190790 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.190790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.062159
|
||
|
||
Printed all double excitations greater than 0.190096
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.081040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.914660 24.889167
|
||
2 0.923631 25.133284
|
||
3 1.082431 29.454453
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.082431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.914659 24.889125
|
||
2 0.923632 25.133307
|
||
3 1.082403 29.453688
|
||
|
||
Converged root to diff. 0.000028 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -109.683212256305083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8891 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.1991 %
|
||
|
||
Double Excitation Contribution : 10.8009 %
|
||
|
||
||T1||/||T2|| : 2.8738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.657133 |
|
||
| 3 2 | 1 1 | 11 | | 0.657133 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.228625 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.077700 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.077700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
Printed all single excitations greater than 0.188891
|
||
|
||
Printed all double excitations greater than 0.065729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1333 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7371 %
|
||
|
||
Double Excitation Contribution : 4.2629 %
|
||
|
||
||T1||/||T2|| : 4.7390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.679494 |
|
||
| 3 2 | 1 1 | 11 | | 0.679494 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.041789 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.041789 |
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.059307 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.059307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.195691
|
||
|
||
Printed all double excitations greater than 0.041293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.5848 %
|
||
|
||
Double Excitation Contribution : 90.4152 %
|
||
|
||
||T1||/||T2|| : 0.3256
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.178992 |
|
||
| 3 2 | 1 1 | 11 | | 0.178992 |
|
||
| 4 1 | 1 5 | 9 | | 0.174318 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.869096 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.191660 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.191660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9609
|
||
|
||
Printed all single excitations greater than 0.061919
|
||
|
||
Printed all double excitations greater than 0.190174
|
||
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= 0.923632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.914887 24.895332
|
||
2 0.923618 25.132927
|
||
|
||
Converged root to diff. 0.000014 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -109.841997297421017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4718 %
|
||
|
||
Double Excitation Contribution : 10.5282 %
|
||
|
||
||T1||/||T2|| : 2.9152
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.658156 |
|
||
| 3 2 | 1 1 | 11 | | 0.658156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.224004 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.076852 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.076852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.189179
|
||
|
||
Printed all double excitations greater than 0.064894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7755 %
|
||
|
||
Double Excitation Contribution : 4.2245 %
|
||
|
||
||T1||/||T2|| : 4.7615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | -0.679627 |
|
||
| 3 2 | 1 1 | 11 | | 0.679627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.041516 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.041516 |
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | 2465 | -0.058882 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | 2140 | 0.058882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.195730
|
||
|
||
Printed all double excitations greater than 0.041107
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.914887
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.914899 24.895667
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -109.850716474530259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.8957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4847 %
|
||
|
||
Double Excitation Contribution : 10.5153 %
|
||
|
||
||T1||/||T2|| : 2.9172
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.658207 |
|
||
| 3 2 | 1 1 | 11 | | 0.658207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.223794 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.076817 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.076817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.189193
|
||
|
||
Printed all double excitations greater than 0.064854
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5508
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.127877
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9012950291 24.5254853240
|
||
2 0.9103014533 24.7705625924
|
||
3 1.0585227780 28.8038700077
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -109.864320383474436
|
||
@@ 4 2 -109.855313959304866
|
||
@@ 4 3 -109.707092634576398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5255 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7931 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2712 % / 0.9357 %
|
||
|
||
||T1||/||T2|| : 9.0475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.682533 |
|
||
| 3 2 | 1 1 | 11 | | 0.682533 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029392 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
|
||
Printed all single excitations greater than 0.198789
|
||
|
||
|
||
Printed all double excitations greater than 0.021972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3211 % / 3.7705 %
|
||
|
||
||T1||/||T2|| : 4.8415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.678585 |
|
||
| 3 2 | 1 1 | 11 | | -0.678585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.146892 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.044801 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.044801 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.195866
|
||
|
||
|
||
Printed all double excitations greater than 0.040455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.7966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7698 % / 71.4336 %
|
||
|
||
||T1||/||T2|| : 0.6205
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.364259 |
|
||
| 3 2 | 1 1 | 11 | | -0.364259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.774442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
|
||
Printed all single excitations greater than 0.105445
|
||
|
||
|
||
Printed all double excitations greater than 0.169945
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.058523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.901272 24.524860
|
||
2 0.910463 24.774970
|
||
3 1.059971 28.843283
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.059971
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.901274 24.524922
|
||
2 0.910462 24.774937
|
||
3 1.059942 28.842485
|
||
|
||
Converged root to diff. 0.000029 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -109.705673577942633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5249 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2699 % / 0.9320 %
|
||
|
||
||T1||/||T2|| : 9.0663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.682557 |
|
||
| 3 2 | 1 1 | 11 | | 0.682557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029305 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.198794
|
||
|
||
|
||
Printed all double excitations greater than 0.021927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9705 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3193 % / 3.7101 %
|
||
|
||
||T1||/||T2|| : 4.8803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.678809 |
|
||
| 3 2 | 1 1 | 11 | | -0.678809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.145245 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.044528 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.044528 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.195929
|
||
|
||
|
||
Printed all double excitations greater than 0.040147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.8425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3605 %
|
||
|
||
Double Excitation Contribution (+/-): 0.7701 % / 71.8694 %
|
||
|
||
||T1||/||T2|| : 0.6137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.361390 |
|
||
| 3 2 | 1 1 | 11 | | -0.361390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.776631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9297
|
||
|
||
|
||
Printed all single excitations greater than 0.104615
|
||
|
||
|
||
Printed all double excitations greater than 0.170458
|
||
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= 0.910462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.901236 24.523877
|
||
2 0.910772 24.783379
|
||
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= 0.910772
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.901236 24.523889
|
||
2 0.910773 24.783385
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -109.854842743024747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2673 % / 0.9243 %
|
||
|
||
||T1||/||T2|| : 9.1062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.682590 |
|
||
| 3 2 | 1 1 | 11 | | 0.682590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029112 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.198805
|
||
|
||
|
||
Printed all double excitations greater than 0.021832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.7834 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3158 % / 3.5913 %
|
||
|
||
||T1||/||T2|| : 4.9593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.679237 |
|
||
| 3 2 | 1 1 | 11 | | -0.679237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.141937 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.043969 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.043969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.196054
|
||
|
||
|
||
Printed all double excitations greater than 0.039533
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.901236
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.901223 24.523518
|
||
|
||
Converged root to diff. 0.000014 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -109.864392667852499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.5235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2673 % / 0.9243 %
|
||
|
||
||T1||/||T2|| : 9.1062
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 16 | | 0.682590 |
|
||
| 3 2 | 1 1 | 11 | | 0.682590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 8 1 5 | 1 52 | (-) 2465 | -0.029112 |
|
||
| 2 1 3 1 | 1 2 1 4 | 16 35 | (-) 2140 | -0.029112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
|
||
Printed all single excitations greater than 0.198805
|
||
|
||
|
||
Printed all double excitations greater than 0.021832
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -110.5230078900
|
||
Total MP2 energy: -110.7474221058
|
||
Total CC2 energy: -110.7482817562
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5543056 | 15.08342 | 121656.026 | 97.53 |
|
||
| ^1A1 | 2 | 0.7542184 | 20.52333 | 165531.795 | 98.13 |
|
||
| ^1A1 | 3 | 0.7907920 | 21.51855 | 173558.787 | 97.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5329762 | 14.50302 | 116974.758 | 99.35 |
|
||
| ^3A1 | 2 | 0.6272871 | 17.06935 | 137673.598 | 99.79 |
|
||
| ^3A1 | 3 | 0.7309025 | 19.88887 | 160414.554 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4914592 | 13.37329 | 107862.834 | 97.60 |
|
||
| ^1B1 | 2 | 0.7125087 | 19.38835 | 156377.577 | 96.70 |
|
||
| ^1B1 | 3 | 0.8119167 | 22.09338 | 178195.112 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.4156377 | 11.31008 | 91221.932 | 99.62 |
|
||
| ^3B1 | 2 | 0.6915788 | 18.81882 | 151783.996 | 98.90 |
|
||
| ^3B1 | 3 | 0.7487534 | 20.37462 | 164332.384 | 99.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4914592 | 13.37329 | 107862.834 | 97.60 |
|
||
| ^1B2 | 2 | 0.7125087 | 19.38835 | 156377.577 | 96.70 |
|
||
| ^1B2 | 3 | 0.8119167 | 22.09338 | 178195.112 | 98.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.4156377 | 11.31008 | 91221.932 | 99.62 |
|
||
| ^3B2 | 2 | 0.6915788 | 18.81882 | 151783.996 | 98.90 |
|
||
| ^3B2 | 3 | 0.7487534 | 20.37462 | 164332.384 | 99.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.9268569 | 25.22106 | 203421.571 | 97.49 |
|
||
| ^1A2 | 2 | 0.9269311 | 25.22308 | 203437.858 | 97.12 |
|
||
| ^1A2 | 3 | 1.2256450 | 33.35150 | 268997.986 | 97.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.9035916 | 24.58798 | 198315.433 | 99.22 |
|
||
| ^3A2 | 2 | 0.9260301 | 25.19856 | 203240.113 | 99.05 |
|
||
| ^3A2 | 3 | 1.1929838 | 32.46274 | 261829.688 | 99.40 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -110.1939761129
|
||
2 ^1A1 -109.9940633975
|
||
3 ^1A1 -109.9574897298
|
||
1 ^3A1 -110.2153055396
|
||
2 ^3A1 -110.1209946834
|
||
3 ^3A1 -110.0173792615
|
||
1 ^1B1 -110.2568225201
|
||
2 ^1B1 -110.0357730839
|
||
3 ^1B1 -109.9363650787
|
||
1 ^3B1 -110.3326440464
|
||
2 ^3B1 -110.0567029776
|
||
3 ^3B1 -109.9995283137
|
||
1 ^1B2 -110.2568225201
|
||
2 ^1B2 -110.0357730839
|
||
3 ^1B2 -109.9363650787
|
||
1 ^3B2 -110.3326440464
|
||
2 ^3B2 -110.0567029776
|
||
3 ^3B2 -109.9995283137
|
||
1 ^1A2 -109.8214248736
|
||
2 ^1A2 -109.8213506628
|
||
3 ^1A2 -109.5226367372
|
||
1 ^3A2 -109.8446901494
|
||
2 ^3A2 -109.8222516548
|
||
3 ^3A2 -109.5552979076
|
||
|
||
|
||
Total SCF energy: -110.5230078900
|
||
Total RSTAR energy: -110.7482817562
|
||
Total CCSD energy: -110.7617591202
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5497420 | 14.95924 | 120654.418 | 96.09 |
|
||
| ^1A1 | 2 | 0.7502848 | 20.41629 | 164668.486 | 97.05 |
|
||
| ^1A1 | 3 | 0.7890128 | 21.47013 | 173168.294 | 96.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5299164 | 14.41976 | 116303.205 | 99.04 |
|
||
| ^3A1 | 2 | 0.6284220 | 17.10023 | 137922.680 | 99.63 |
|
||
| ^3A1 | 3 | 0.7297955 | 19.85875 | 160171.607 | 98.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4852351 | 13.20392 | 106496.794 | 95.79 |
|
||
| ^1B1 | 2 | 0.7143779 | 19.43921 | 156787.823 | 96.15 |
|
||
| ^1B1 | 3 | 0.8089107 | 22.01158 | 177535.368 | 97.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.4147263 | 11.28528 | 91021.910 | 99.38 |
|
||
| ^3B1 | 2 | 0.6927510 | 18.85071 | 152041.262 | 98.79 |
|
||
| ^3B1 | 3 | 0.7461346 | 20.30336 | 163757.623 | 99.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4852351 | 13.20392 | 106496.794 | 95.79 |
|
||
| ^1B2 | 2 | 0.7143779 | 19.43921 | 156787.823 | 96.15 |
|
||
| ^1B2 | 3 | 0.8089107 | 22.01158 | 177535.368 | 97.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.4147263 | 11.28528 | 91021.910 | 99.38 |
|
||
| ^3B2 | 2 | 0.6927510 | 18.85071 | 152041.262 | 98.79 |
|
||
| ^3B2 | 3 | 0.7461346 | 20.30336 | 163757.623 | 99.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.9177088 | 24.97213 | 201413.789 | 93.05 |
|
||
| ^1A2 | 2 | 0.9233686 | 25.12614 | 202655.981 | 96.46 |
|
||
| ^1A2 | 3 | 1.1481590 | 31.24300 | 251991.768 | 9.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.9004132 | 24.50149 | 197617.850 | 99.00 |
|
||
| ^3A2 | 2 | 0.9148371 | 24.89398 | 200783.525 | 97.67 |
|
||
| ^3A2 | 3 | 1.1278768 | 30.69109 | 247540.343 | 14.42 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -110.2120171379
|
||
2 ^1A1 -110.0114742839
|
||
3 ^1A1 -109.9727463081
|
||
1 ^3A1 -110.2318427236
|
||
2 ^3A1 -110.1333371438
|
||
3 ^3A1 -110.0319635749
|
||
1 ^1B1 -110.2765240171
|
||
2 ^1B1 -110.0473812276
|
||
3 ^1B1 -109.9528484548
|
||
1 ^3B1 -110.3470327810
|
||
2 ^3B1 -110.0690081514
|
||
3 ^3B1 -110.0156244835
|
||
1 ^1B2 -110.2765240171
|
||
2 ^1B2 -110.0473812276
|
||
3 ^1B2 -109.9528484548
|
||
1 ^3B2 -110.3470327810
|
||
2 ^3B2 -110.0690081514
|
||
3 ^3B2 -110.0156244835
|
||
1 ^1A2 -109.8440503626
|
||
2 ^1A2 -109.8383905234
|
||
3 ^1A2 -109.6136001317
|
||
1 ^3A2 -109.8613459372
|
||
2 ^3A2 -109.8469220592
|
||
3 ^3A2 -109.6338823204
|
||
|
||
|
||
Total SCF energy: -110.5230078900
|
||
Total RSTAR energy: -110.7617591202
|
||
Total CC3 energy: -110.7656154126
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5503560 | 14.97595 | 120789.169 | 95.58 |
|
||
| ^1A1 | 2 | 0.7496673 | 20.39948 | 164532.947 | 96.68 |
|
||
| ^1A1 | 3 | 0.7898416 | 21.49268 | 173350.202 | 95.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.5307914 | 14.44357 | 116495.239 | 98.92 |
|
||
| ^3A1 | 2 | 0.6290823 | 17.11820 | 138067.594 | 99.60 |
|
||
| ^3A1 | 3 | 0.7319218 | 19.91661 | 160638.265 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4854521 | 13.20982 | 106544.411 | 95.39 |
|
||
| ^1B1 | 2 | 0.7156131 | 19.47282 | 157058.914 | 95.26 |
|
||
| ^1B1 | 3 | 0.8076654 | 21.97769 | 177262.071 | 96.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.4154217 | 11.30420 | 91174.529 | 99.33 |
|
||
| ^3B1 | 2 | 0.6940640 | 18.88644 | 152329.440 | 98.51 |
|
||
| ^3B1 | 3 | 0.7449515 | 20.27116 | 163497.952 | 99.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4854521 | 13.20982 | 106544.411 | 95.39 |
|
||
| ^1B2 | 2 | 0.7156131 | 19.47282 | 157058.914 | 95.26 |
|
||
| ^1B2 | 3 | 0.8076654 | 21.97769 | 177262.071 | 96.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.4154217 | 11.30420 | 91174.529 | 99.33 |
|
||
| ^3B2 | 2 | 0.6940640 | 18.88644 | 152329.440 | 98.51 |
|
||
| ^3B2 | 3 | 0.7449515 | 20.27116 | 163497.952 | 99.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.9148989 | 24.89567 | 200797.105 | 89.48 |
|
||
| ^1A2 | 2 | 0.9236181 | 25.13293 | 202710.743 | 95.78 |
|
||
| ^1A2 | 3 | 1.0824032 | 29.45369 | 237560.032 | 9.58 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.9012227 | 24.52352 | 197795.528 | 98.81 |
|
||
| ^3A2 | 2 | 0.9107727 | 24.78339 | 199891.494 | 96.09 |
|
||
| ^3A2 | 3 | 1.0599418 | 28.84248 | 232630.341 | 27.36 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -110.2152594591
|
||
2 ^1A1 -110.0159481409
|
||
3 ^1A1 -109.9757737706
|
||
1 ^3A1 -110.2348240417
|
||
2 ^3A1 -110.1365331602
|
||
3 ^3A1 -110.0336936168
|
||
1 ^1B1 -110.2801633523
|
||
2 ^1B1 -110.0500023386
|
||
3 ^1B1 -109.9579499827
|
||
1 ^3B1 -110.3501936861
|
||
2 ^3B1 -110.0715514093
|
||
3 ^3B1 -110.0206639249
|
||
1 ^1B2 -110.2801633523
|
||
2 ^1B2 -110.0500023386
|
||
3 ^1B2 -109.9579499827
|
||
1 ^3B2 -110.3501936861
|
||
2 ^3B2 -110.0715514093
|
||
3 ^3B2 -110.0206639249
|
||
1 ^1A2 -109.8507164745
|
||
2 ^1A2 -109.8419972974
|
||
3 ^1A2 -109.6832122563
|
||
1 ^3A2 -109.8643926679
|
||
2 ^3A2 -109.8548427430
|
||
3 ^3A2 -109.7056735779
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1051.202 137.977
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:05 2019
|
||
Host name : nazare062.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 17 minutes 31 seconds
|
||
Total wall time used in DALTON: 2 minutes 18 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:05 2019
|
||
Host name : nazare062.cluster
|