8115 lines
324 KiB
Plaintext
8115 lines
324 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.
|
||
|
||
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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|
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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,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
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 14:36:53 2019
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Host name : nazare065.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
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||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
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||
Static linking | ON
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||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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Configuration time | 2018-07-26 15:11:23.544354
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Content of the .dal input file
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----------------------------------
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**DALTON INPUT
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.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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**WAVE FUNCTIONS
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||
.CC
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*CC INP
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.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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.NCCEXCI
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3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
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Content of the .mol file
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||
----------------------------
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BASIS
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cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=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 1.800
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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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|
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Symmetry class found: C(oo,v)
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Symmetry Independent Centres
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----------------------------
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8 : 0.00000000 0.00000000 0.77156869 Isotope 1
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6 : 0.00000000 0.00000000 -1.02843131 Isotope 1
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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
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||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
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||
---------------
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||
|
||
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 -1.0284313062
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7715686938
|
||
|
||
|
||
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 : 0.952519 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 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 0.952519
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 6.220586 0.000000 1.000000 0.000000
|
||
IC 6.220586 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 81242.99 MHz ( 2.709974 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 26.666666666667 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 0.00196171 0.00498618 0.01663210
|
||
|
||
|
||
|
||
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
|
||
-20.690547 -11.364354 -1.650955 -0.788165 -0.419139
|
||
-0.091740
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.756430 -0.266670
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.756430 -0.266670
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:36:53 2019
|
||
Host name : nazare065.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 -112.227666822 2.79D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 2.001565
|
||
@ MULPOP C 0.03; O -0.03;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.630481588 6.62D-01 -4.03D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.981561
|
||
@ MULPOP C -0.02; O 0.02;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.649394669 1.73D-01 -1.89D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.989961
|
||
@ MULPOP C -0.12; O 0.12;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.651156109 7.85D-02 -1.76D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.988458
|
||
@ MULPOP C -0.07; O 0.07;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.651444930 9.42D-03 -2.89D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.989066
|
||
@ MULPOP C -0.10; O 0.10;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.651451713 9.98D-04 -6.78D-06 5 1 1 0
|
||
Virial theorem: -V/T = 1.989013
|
||
@ MULPOP C -0.10; O 0.10;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.651451798 9.47D-05 -8.41D-08 5 1 1 0
|
||
Virial theorem: -V/T = 1.989019
|
||
@ MULPOP C -0.10; O 0.10;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.651451798 1.02D-05 -7.24D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.989019
|
||
@ MULPOP C -0.10; O 0.10;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.651451798 1.23D-06 -6.22D-12 5 1 1 0
|
||
Virial theorem: -V/T = 1.989019
|
||
@ MULPOP C -0.10; O 0.10;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.651451798 2.92D-07 -8.53D-14 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -112.651451798248 2.92D-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 -20.66178171 -11.29854501 -1.64768985 -0.81743596 -0.52170875
|
||
0.38858167 0.66546014 0.99959526 1.34574589 1.36618203
|
||
1.88267309 2.70237428 2.86109530 2.98280719 4.13028221
|
||
6.21797774
|
||
|
||
2 B1 -0.72247103 0.23177547 0.68093456 1.19476229 1.73758915
|
||
3.61596872
|
||
|
||
3 B2 -0.72247103 0.23177547 0.68093456 1.19476229 1.73758915
|
||
3.61596872
|
||
|
||
4 A2 1.34574589 2.98280719
|
||
|
||
E(LUMO) : 0.23177547 au (symmetry 3)
|
||
- E(HOMO) : -0.52170875 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.75348423 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: -112.651451798248
|
||
@ Nuclear repulsion: 26.666666666667
|
||
@ Electronic energy: -139.318118464914
|
||
|
||
@ Final gradient norm: 0.000000291774
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:36:53 2019
|
||
Host name : nazare065.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 -0.0004 1.0010 -0.0401 -0.0104 -0.0074 -0.0271 0.3995
|
||
2 C :s -0.0016 0.0108 0.4733 0.4326 0.6099 -0.1042 1.8042
|
||
3 C :s 0.0019 -0.0002 -0.1987 -0.2101 0.2716 2.0147 -2.9351
|
||
4 C :pz -0.0015 0.0074 0.3805 0.2483 -0.6572 0.1198 -0.8791
|
||
5 C :pz 0.0012 -0.0024 -0.1632 -0.1480 0.1352 1.7277 0.8730
|
||
6 C :dxx 0.0002 -0.0018 -0.0101 -0.0033 0.0071 -0.0350 0.1587
|
||
7 C :dyy 0.0002 -0.0018 -0.0101 -0.0033 0.0071 -0.0350 0.1587
|
||
8 C :dzz -0.0004 0.0001 0.0296 0.0110 -0.0205 0.0085 0.1716
|
||
9 O :s 1.0011 -0.0015 -0.0195 -0.0036 0.0027 0.0732 -0.0477
|
||
10 O :s 0.0074 0.0026 0.8023 -0.4574 -0.1332 -0.1478 -0.1033
|
||
11 O :s -0.0036 -0.0071 -0.2229 -0.1709 0.0220 -2.1462 0.4571
|
||
12 O :pz -0.0036 -0.0031 -0.3142 -0.8190 0.2449 -0.0163 0.2217
|
||
13 O :pz 0.0021 0.0038 0.1413 0.1150 -0.0421 0.4134 -0.4379
|
||
14 O :dxx -0.0010 -0.0003 -0.0058 -0.0073 0.0056 0.0327 -0.0101
|
||
15 O :dyy -0.0010 -0.0003 -0.0058 -0.0073 0.0056 0.0327 -0.0101
|
||
16 O :dzz -0.0002 0.0008 0.0231 0.0196 -0.0123 -0.0021 0.0131
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s 0.6513 0.0000 0.2878 -0.4118 -0.1071 -0.0545 0.0000
|
||
2 C :s 2.4416 0.0000 1.3087 -1.6769 1.6448 0.3184 0.0000
|
||
3 C :s -1.1538 -0.0000 -1.5765 -1.2525 -0.1637 0.3838 -0.0000
|
||
4 C :pz 0.5154 -0.0000 0.9027 -0.7534 -0.1361 -1.5903 -0.0000
|
||
5 C :pz -0.0681 0.0000 -1.1288 -1.0185 -0.2708 0.4385 0.0000
|
||
6 C :dxx 0.0047 -0.4845 0.2885 0.1061 -0.8361 -0.0667 0.1710
|
||
7 C :dyy 0.0047 0.4845 0.2885 0.1061 -0.8361 -0.0667 -0.1710
|
||
8 C :dzz 0.1703 -0.0000 -0.4318 -0.1096 -0.5501 -1.1541 -0.0000
|
||
9 O :s -0.0302 0.0000 0.0033 -0.7281 -0.3289 0.7620 0.0000
|
||
10 O :s -0.2789 0.0000 -0.3652 -2.7760 -1.3334 2.8531 0.0000
|
||
11 O :s -0.8947 -0.0000 0.8728 6.3728 2.5136 -1.5327 -0.0000
|
||
12 O :pz -0.7182 -0.0000 0.4471 -0.6002 0.5196 -1.3123 -0.0000
|
||
13 O :pz 2.0959 0.0000 0.1191 -0.6453 -1.2612 0.7373 0.0000
|
||
14 O :dxx -0.0298 -0.0548 -0.0422 -0.0818 -0.0674 0.1338 -0.5109
|
||
15 O :dyy -0.0298 0.0548 -0.0422 -0.0818 -0.0674 0.1338 0.5109
|
||
16 O :dzz -0.0074 0.0000 0.0648 -0.2526 -0.0027 -0.0805 0.0000
|
||
|
||
Orbital 15
|
||
1 C :s 1.1369
|
||
2 C :s 4.1960
|
||
3 C :s -1.3542
|
||
4 C :pz 2.3125
|
||
5 C :pz -0.6443
|
||
6 C :dxx -0.1675
|
||
7 C :dyy -0.1675
|
||
8 C :dzz 0.2037
|
||
9 O :s 0.0615
|
||
10 O :s 0.0876
|
||
11 O :s -2.8825
|
||
12 O :pz 0.9992
|
||
13 O :pz 0.9169
|
||
14 O :dxx 0.3799
|
||
15 O :dyy 0.3799
|
||
16 O :dzz -0.7398
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 C :px 0.4968 -0.5358 1.5574 0.1854 0.0758 0.8766
|
||
2 C :px -0.1335 -0.7083 -1.5996 -0.8936 0.1966 -0.1506
|
||
3 C :dxz 0.0673 0.0021 0.0063 -0.4432 1.0999 0.8153
|
||
4 O :px 0.8011 0.5085 -0.0340 -1.1842 -0.8823 -0.2501
|
||
5 O :px -0.0641 0.3850 -0.1637 2.0843 0.1980 -0.5400
|
||
6 O :dxz -0.0388 0.0038 -0.0702 -0.0068 -0.0808 1.2284
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 C :py 0.4968 -0.5358 1.5574 0.1854 0.0758 0.8766
|
||
2 C :py -0.1335 -0.7083 -1.5996 -0.8936 0.1966 -0.1506
|
||
3 C :dyz 0.0673 0.0021 0.0063 -0.4432 1.0999 0.8153
|
||
4 O :py 0.8011 0.5085 -0.0340 -1.1842 -0.8823 -0.2501
|
||
5 O :py -0.0641 0.3850 -0.1637 2.0843 0.1980 -0.5400
|
||
6 O :dyz -0.0388 0.0038 -0.0702 -0.0068 -0.0808 1.2284
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2
|
||
1 C :dxy -0.9691 -0.3419
|
||
2 O :dxy -0.1096 1.0217
|
||
|
||
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 14:36:53 2019
|
||
Host name : nazare065.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 : -112.9202483825469443
|
||
Iter. 1: Coupled cluster CC2 energy : -112.9201127136953460
|
||
Iter. 2: Coupled cluster CC2 energy : -112.9226763345852476
|
||
Iter. 3: Coupled cluster CC2 energy : -112.9231697123660609
|
||
Iter. 4: Coupled cluster CC2 energy : -112.9231305763442350
|
||
Iter. 5: Coupled cluster CC2 energy : -112.9231281761248908
|
||
Iter. 6: Coupled cluster CC2 energy : -112.9231291060752653
|
||
Iter. 7: Coupled cluster CC2 energy : -112.9231290224895758
|
||
Iter. 8: Coupled cluster CC2 energy : -112.9231289986174716
|
||
Iter. 9: Coupled cluster CC2 energy : -112.9231290024871583
|
||
|
||
CC2 energy converged to within 0.10D-07 is -112.923129002487
|
||
Final 2-norm of the CC vector function: 2.39008995D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.6514517982
|
||
|
||
Total MP2 energy: -112.9202483825
|
||
|
||
Total CC2 energy: -112.9231290025
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5494057612 14.9500912557
|
||
2 0.5856240266 15.9356403905
|
||
3 0.6991927869 19.0260035618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.373723241269118
|
||
@@ 1 2 -112.337504975884286
|
||
@@ 1 3 -112.223936215563583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7713 %
|
||
|
||
Double Excitation Contribution : 2.2287 %
|
||
|
||
||T1||/||T2|| : 6.6234
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.686008 |
|
||
| 3 3 | 1 1 | 61 | | 0.686008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.050012 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.050012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.197759
|
||
|
||
Printed all double excitations greater than 0.029858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8508 %
|
||
|
||
Double Excitation Contribution : 3.1492 %
|
||
|
||
||T1||/||T2|| : 5.5457
|
||
|
||
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 | | 0.960522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.091147 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.056717 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.051551 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.056717 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.051551 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
Printed all single excitations greater than 0.196826
|
||
|
||
Printed all double excitations greater than 0.035492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6207 %
|
||
|
||
Double Excitation Contribution : 3.3793 %
|
||
|
||
||T1||/||T2|| : 5.3472
|
||
|
||
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 | | -0.235859 |
|
||
| 1 1 | 2 5 | 46 | | 0.205036 |
|
||
| 2 2 | 1 1 | 56 | | 0.634353 |
|
||
| 3 3 | 1 1 | 61 | | 0.634353 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.055738 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.090772 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.055738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9576
|
||
|
||
Printed all single excitations greater than 0.196592
|
||
|
||
Printed all double excitations greater than 0.036766
|
||
|
||
--------------------------
|
||
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. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4697463900 12.7824494993
|
||
2 0.5064442198 13.7810482472
|
||
3 0.5559733837 15.1288053534
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.453382612495659
|
||
@@ 1 2 -112.416684782637986
|
||
@@ 1 3 -112.367155618822665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.7824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2694 % / 0.3315 %
|
||
|
||
||T1||/||T2|| : 12.8607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.679224 |
|
||
| 3 3 | 1 1 | 61 | | 0.679224 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.032350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9611
|
||
|
||
|
||
Printed all single excitations greater than 0.199398
|
||
|
||
|
||
Printed all double excitations greater than 0.015504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1600 % / 0.5158 %
|
||
|
||
||T1||/||T2|| : 12.1231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.685393 |
|
||
| 3 3 | 1 1 | 61 | | 0.685393 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.038527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.016442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1420 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2270 % / 0.6309 %
|
||
|
||
||T1||/||T2|| : 10.7496
|
||
|
||
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 | | 0.987172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.033198 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.026463 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.025662 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.026463 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.025662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199140
|
||
|
||
|
||
Printed all double excitations greater than 0.018525
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4017791242 10.9329661149
|
||
2 0.6100992105 16.6016440227
|
||
3 0.7746458214 21.0791850716
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.521349878334618
|
||
@@ 2 2 -112.313029792001387
|
||
@@ 2 3 -112.148483181128938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9768 %
|
||
|
||
Double Excitation Contribution : 3.0232 %
|
||
|
||
||T1||/||T2|| : 5.6637
|
||
|
||
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 | | 0.958746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.038546 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.047122 |
|
||
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.043664 |
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.034927 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.066454 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.049867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.196954
|
||
|
||
Printed all double excitations greater than 0.034775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0105 %
|
||
|
||
Double Excitation Contribution : 4.9895 %
|
||
|
||
||T1||/||T2|| : 4.3637
|
||
|
||
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 | | 0.946496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.110728 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.092343 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.050009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.194947
|
||
|
||
Printed all double excitations greater than 0.044674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3380 %
|
||
|
||
Double Excitation Contribution : 2.6620 %
|
||
|
||
||T1||/||T2|| : 6.0469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | 0.730835 |
|
||
| 2 1 | 2 5 | 22 | | -0.648701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.064938 |
|
||
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.055631 |
|
||
| 2 1 1 1 | 1 1 3 5 | 11 45 | 1683 | -0.037675 |
|
||
| 2 1 1 1 | 4 1 3 5 | 14 45 | 1686 | 0.044996 |
|
||
| 4 1 3 1 | 1 11 1 4 | 37 44 | 1671 | 0.034136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.197320
|
||
|
||
Printed all double excitations greater than 0.032631
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3015417754 8.2053691063
|
||
2 0.5562150054 15.1353802143
|
||
3 0.7400945033 20.1389958819
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.621587227068403
|
||
@@ 2 2 -112.366913997122836
|
||
@@ 2 3 -112.183034499151859
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 0.4061 %
|
||
|
||
||T1||/||T2|| : 13.5501
|
||
|
||
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 | | 0.972600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020163 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.014816 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.024044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4164 % / 0.9724 %
|
||
|
||
||T1||/||T2|| : 8.4264
|
||
|
||
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 | | 0.967560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039402 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.037323 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.046271 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1550 % / 0.3994 %
|
||
|
||
||T1||/||T2|| : 13.3930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | -0.443621 |
|
||
| 2 1 | 2 5 | 22 | | 0.868362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.015001 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (+) 1357 | 0.016949 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.021836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199445
|
||
|
||
|
||
Printed all double excitations greater than 0.014892
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4017791242 10.9329661149
|
||
2 0.6100992105 16.6016440227
|
||
3 0.7746458214 21.0791850716
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.521349878334632
|
||
@@ 3 2 -112.313029792001402
|
||
@@ 3 3 -112.148483181128924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9768 %
|
||
|
||
Double Excitation Contribution : 3.0232 %
|
||
|
||
||T1||/||T2|| : 5.6637
|
||
|
||
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 | | 0.958746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.038546 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.047122 |
|
||
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.043664 |
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | 0.034927 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.049867 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.066454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.196954
|
||
|
||
Printed all double excitations greater than 0.034775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6016 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0105 %
|
||
|
||
Double Excitation Contribution : 4.9895 %
|
||
|
||
||T1||/||T2|| : 4.3637
|
||
|
||
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 | | 0.946496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.092343 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.110728 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.050009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
Printed all single excitations greater than 0.194947
|
||
|
||
Printed all double excitations greater than 0.044674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3380 %
|
||
|
||
Double Excitation Contribution : 2.6620 %
|
||
|
||
||T1||/||T2|| : 6.0469
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | 0.730835 |
|
||
| 3 1 | 2 5 | 22 | | -0.648701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.064938 |
|
||
| 3 1 1 1 | 5 4 3 5 | 15 48 | 1801 | 0.034136 |
|
||
| 3 1 1 1 | 5 4 5 5 | 25 48 | 1811 | 0.044996 |
|
||
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.055631 |
|
||
| 1 1 3 1 | 5 4 1 5 | 32 48 | 1818 | -0.037675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.197320
|
||
|
||
Printed all double excitations greater than 0.032631
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3015417754 8.2053691063
|
||
2 0.5562150054 15.1353802143
|
||
3 0.7400945033 20.1389958819
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.621587227068403
|
||
@@ 3 2 -112.366913997122836
|
||
@@ 3 3 -112.183034499151873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2054 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4583 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1356 % / 0.4061 %
|
||
|
||
||T1||/||T2|| : 13.5501
|
||
|
||
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 | | 0.972600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.020163 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.024044 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.014816 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9732
|
||
|
||
|
||
Printed all single excitations greater than 0.199458
|
||
|
||
|
||
Printed all double excitations greater than 0.014720
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6112 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4164 % / 0.9724 %
|
||
|
||
||T1||/||T2|| : 8.4264
|
||
|
||
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 | | 0.967560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.046271 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039402 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.037323 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9702
|
||
|
||
|
||
Printed all single excitations greater than 0.198606
|
||
|
||
|
||
Printed all double excitations greater than 0.023570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4456 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1550 % / 0.3994 %
|
||
|
||
||T1||/||T2|| : 13.3930
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | -0.443621 |
|
||
| 3 1 | 2 5 | 22 | | 0.868362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.015001 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (+) 1362 | 0.016949 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.021836 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
|
||
Printed all single excitations greater than 0.199445
|
||
|
||
|
||
Printed all double excitations greater than 0.014892
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5386492245 14.6573910023
|
||
2 0.5494056473 14.9500881558
|
||
3 0.9701020410 26.3978193616
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.384479777984211
|
||
@@ 4 2 -112.373723355186669
|
||
@@ 4 3 -111.953026961447861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6574 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5803 %
|
||
|
||
Double Excitation Contribution : 2.4197 %
|
||
|
||
||T1||/||T2|| : 6.3504
|
||
|
||
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 | | -0.683199 |
|
||
| 3 2 | 1 1 | 11 | | 0.683201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.044410 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.044410 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.044408 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.044408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.197565
|
||
|
||
Printed all double excitations greater than 0.031111
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9501 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0722 %
|
||
|
||
Double Excitation Contribution : 2.9278 %
|
||
|
||
||T1||/||T2|| : 5.7580
|
||
|
||
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 | | 0.683572 |
|
||
| 3 2 | 1 1 | 11 | | 0.683530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.039267 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.052382 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.047277 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.047280 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.052385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.197050
|
||
|
||
Printed all double excitations greater than 0.034222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.3978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7299 %
|
||
|
||
Double Excitation Contribution : 4.2701 %
|
||
|
||
||T1||/||T2|| : 4.7348
|
||
|
||
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 | | 0.681458 |
|
||
| 3 2 | 2 1 | 12 | | 0.681462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | 0.065307 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | 0.063669 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | 0.063669 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | 0.065308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.195683
|
||
|
||
Printed all double excitations greater than 0.041329
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5064436125 13.7810317206
|
||
2 0.5362787759 14.5928878158
|
||
3 0.9582060765 26.0741137006
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.416685389978738
|
||
@@ 4 2 -112.386850226546414
|
||
@@ 4 3 -111.964922925963904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3242 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1600 % / 0.5158 %
|
||
|
||
||T1||/||T2|| : 12.1230
|
||
|
||
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 | | 0.685385 |
|
||
| 3 2 | 1 1 | 11 | | 0.685401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.020532 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.017992 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.017991 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.020532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.016442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5929 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1350 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1865 % / 0.6785 %
|
||
|
||
||T1||/||T2|| : 10.7055
|
||
|
||
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 | | -0.688501 |
|
||
| 3 2 | 1 1 | 11 | | 0.688507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.019187 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.024899 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019752 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.019752 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.024899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
|
||
Printed all single excitations greater than 0.199133
|
||
|
||
|
||
Printed all double excitations greater than 0.018601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.0741 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2571 % / 0.9300 %
|
||
|
||
||T1||/||T2|| : 9.1237
|
||
|
||
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 | | 0.688797 |
|
||
| 3 2 | 2 1 | 12 | | 0.688774 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | -0.030534 |
|
||
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | -0.029686 |
|
||
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | -0.029687 |
|
||
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | -0.030536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021791
|
||
|
||
|
||
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 : -112.9231290024871583
|
||
Iter. 1: Coupled cluster CCSD energy : -112.9257484343375211
|
||
Iter. 2: Coupled cluster CCSD energy : -112.9315287266150563
|
||
Iter. 3: Coupled cluster CCSD energy : -112.9316996827687092
|
||
Iter. 4: Coupled cluster CCSD energy : -112.9317314157270005
|
||
Iter. 5: Coupled cluster CCSD energy : -112.9317475966041542
|
||
Iter. 6: Coupled cluster CCSD energy : -112.9317456917209483
|
||
Iter. 7: Coupled cluster CCSD energy : -112.9317458397683964
|
||
Iter. 8: Coupled cluster CCSD energy : -112.9317458696353356
|
||
Iter. 9: Coupled cluster CCSD energy : -112.9317458349335084
|
||
Iter. 10: Coupled cluster CCSD energy : -112.9317458245527206
|
||
Iter. 11: Coupled cluster CCSD energy : -112.9317458213189411
|
||
|
||
CCSD energy converged to within 0.10D-07 is -112.931745821319
|
||
Final 2-norm of the CC vector function: 5.93198325D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.6514517982
|
||
|
||
Total RSTAR energy: -112.9231290025
|
||
|
||
Total CCSD energy: -112.9317458213
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.5372771727 14.6200555743
|
||
2 0.5818509128 15.8329687408
|
||
3 0.6999846058 19.0475500482
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.394468648593545
|
||
@@ 1 2 -112.349894908530743
|
||
@@ 1 3 -112.231761215565101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6960 %
|
||
|
||
Double Excitation Contribution : 4.3040 %
|
||
|
||
||T1||/||T2|| : 4.7153
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.677141 |
|
||
| 3 3 | 1 1 | 61 | | 0.677141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.067449 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.067449 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.060723 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.060723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9662
|
||
|
||
Printed all single excitations greater than 0.195649
|
||
|
||
Printed all double excitations greater than 0.041492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6932 %
|
||
|
||
Double Excitation Contribution : 5.3068 %
|
||
|
||
||T1||/||T2|| : 4.2242
|
||
|
||
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 | | 0.951236 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.115873 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.073006 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.067575 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.073006 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.067575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9685
|
||
|
||
Printed all single excitations greater than 0.194621
|
||
|
||
Printed all double excitations greater than 0.046073
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7929 %
|
||
|
||
Double Excitation Contribution : 5.2071 %
|
||
|
||
||T1||/||T2|| : 4.2667
|
||
|
||
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 | | -0.241215 |
|
||
| 1 1 | 2 5 | 46 | | 0.221515 |
|
||
| 2 2 | 1 1 | 56 | | 0.624901 |
|
||
| 3 3 | 1 1 | 61 | | 0.624901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.065090 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.078597 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.065090 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.064306 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.050273 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.064306 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.050273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9572
|
||
|
||
Printed all single excitations greater than 0.194723
|
||
|
||
Printed all double excitations greater than 0.045638
|
||
|
||
--------------------------
|
||
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 0.4621036007 12.5744786239
|
||
2 0.5003762418 13.6159301659
|
||
3 0.5530100789 15.0481697278
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.469642220600790
|
||
@@ 1 2 -112.431369579490948
|
||
@@ 1 3 -112.378735742458915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5745 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2466 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3033 % / 0.4501 %
|
||
|
||
||T1||/||T2|| : 11.4771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.678550 |
|
||
| 3 3 | 1 1 | 61 | | 0.678550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.035413 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9603
|
||
|
||
|
||
Printed all single excitations greater than 0.199245
|
||
|
||
|
||
Printed all double excitations greater than 0.017360
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1372 % / 0.7468 %
|
||
|
||
||T1||/||T2|| : 10.5887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.683753 |
|
||
| 3 3 | 1 1 | 61 | | 0.683753 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.046608 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.199114
|
||
|
||
|
||
Printed all double excitations greater than 0.018804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6445 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1949 % / 1.1606 %
|
||
|
||
||T1||/||T2|| : 8.5309
|
||
|
||
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 | | 0.986535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.043028 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.036261 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.034484 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.036261 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.034484 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.027015 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.027015 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198640
|
||
|
||
|
||
Printed all double excitations greater than 0.023285
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3976235302 10.8198866523
|
||
2 0.6089861682 16.5713566022
|
||
3 0.7672420585 20.8777184359
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.534122291076500
|
||
@@ 2 2 -112.322759653091325
|
||
@@ 2 3 -112.164503762818214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8213 %
|
||
|
||
Double Excitation Contribution : 5.1787 %
|
||
|
||
||T1||/||T2|| : 4.2790
|
||
|
||
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 | | 0.950466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.059853 |
|
||
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.055939 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.108017 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.064306 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.048854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.194752
|
||
|
||
Printed all double excitations greater than 0.045513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7204 %
|
||
|
||
Double Excitation Contribution : 7.2796 %
|
||
|
||
||T1||/||T2|| : 3.5689
|
||
|
||
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 | | 0.936586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.124243 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.088551 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.103231 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.056530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.192583
|
||
|
||
Printed all double excitations greater than 0.053961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7552 %
|
||
|
||
Double Excitation Contribution : 5.2448 %
|
||
|
||
||T1||/||T2|| : 4.2505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | 0.655528 |
|
||
| 2 1 | 2 5 | 22 | | -0.707725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.058417 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127025 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.062212 |
|
||
| 2 1 1 1 | 4 1 2 5 | 9 45 | 1681 | 0.058786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.194685
|
||
|
||
Printed all double excitations greater than 0.045803
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3015979356 8.2068973031
|
||
2 0.5569652282 15.1557948158
|
||
3 0.7347443172 19.9934099116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.630147885699671
|
||
@@ 2 2 -112.374780593130751
|
||
@@ 2 3 -112.197001504113430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1787 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1287 % / 0.6926 %
|
||
|
||
||T1||/||T2|| : 10.9893
|
||
|
||
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 | | 0.971119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027560 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.035672 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.024354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.018125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3163 % / 1.2086 %
|
||
|
||
||T1||/||T2|| : 8.0360
|
||
|
||
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 | | 0.964528 |
|
||
| 2 1 | 2 4 | 17 | | -0.203050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.039373 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.032169 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198469
|
||
|
||
|
||
Printed all double excitations greater than 0.024698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1861 % / 0.9738 %
|
||
|
||
||T1||/||T2|| : 9.2312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | -0.401374 |
|
||
| 2 1 | 2 5 | 22 | | 0.886669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025949 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.023576 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.050077 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.024229 |
|
||
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.027210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021540
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3976235302 10.8198866523
|
||
2 0.6089861682 16.5713566022
|
||
3 0.7672420585 20.8777184359
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.534122291076500
|
||
@@ 3 2 -112.322759653091325
|
||
@@ 3 3 -112.164503762818214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8213 %
|
||
|
||
Double Excitation Contribution : 5.1787 %
|
||
|
||
||T1||/||T2|| : 4.2790
|
||
|
||
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 | | 0.950466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.059853 |
|
||
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.055939 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.064306 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.108017 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.048854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.194752
|
||
|
||
Printed all double excitations greater than 0.045513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7204 %
|
||
|
||
Double Excitation Contribution : 7.2796 %
|
||
|
||
||T1||/||T2|| : 3.5689
|
||
|
||
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 | | 0.936586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.088551 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.124243 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.056530 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.103231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.192583
|
||
|
||
Printed all double excitations greater than 0.053961
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7552 %
|
||
|
||
Double Excitation Contribution : 5.2448 %
|
||
|
||
||T1||/||T2|| : 4.2505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | 0.655528 |
|
||
| 3 1 | 2 5 | 22 | | -0.707725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.058417 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127025 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.062212 |
|
||
| 1 1 3 1 | 3 4 1 5 | 30 48 | 1816 | 0.058786 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.194685
|
||
|
||
Printed all double excitations greater than 0.045803
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3015979356 8.2068973031
|
||
2 0.5569652282 15.1557948158
|
||
3 0.7347443172 19.9934099116
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.630147885699671
|
||
@@ 3 2 -112.374780593130751
|
||
@@ 3 3 -112.197001504113416
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1787 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1287 % / 0.6926 %
|
||
|
||
||T1||/||T2|| : 10.9893
|
||
|
||
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 | | 0.971119 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.027560 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.035672 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.024354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199177
|
||
|
||
|
||
Printed all double excitations greater than 0.018125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1558 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3163 % / 1.2086 %
|
||
|
||
||T1||/||T2|| : 8.0360
|
||
|
||
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 | | 0.964528 |
|
||
| 3 1 | 2 4 | 17 | | -0.203050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048783 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.039373 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.032169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.198469
|
||
|
||
|
||
Printed all double excitations greater than 0.024698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.9934 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1861 % / 0.9738 %
|
||
|
||
||T1||/||T2|| : 9.2312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | -0.401374 |
|
||
| 3 1 | 2 5 | 22 | | 0.886669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.025949 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.024229 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.023576 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.050077 |
|
||
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.027210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.198837
|
||
|
||
|
||
Printed all double excitations greater than 0.021540
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5330603593 14.5053102453
|
||
2 0.5372769586 14.6200497475
|
||
3 0.8909402189 24.2437166059
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.398685461972804
|
||
@@ 4 2 -112.394468862723585
|
||
@@ 4 3 -112.040805602369801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4497 %
|
||
|
||
Double Excitation Contribution : 3.5503 %
|
||
|
||
||T1||/||T2|| : 5.2121
|
||
|
||
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 | | -0.678121 |
|
||
| 3 2 | 1 1 | 11 | | 0.678121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.056784 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.056784 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.056784 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.056784 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.196418
|
||
|
||
Printed all double excitations greater than 0.037685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6200 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9843 %
|
||
|
||
Double Excitation Contribution : 6.0157 %
|
||
|
||
||T1||/||T2|| : 3.9526
|
||
|
||
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 | | 0.671058 |
|
||
| 3 2 | 1 1 | 11 | | 0.671058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.120354 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.071285 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.062414 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.062414 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.071285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.193891
|
||
|
||
Printed all double excitations greater than 0.049054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.2437 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7063 %
|
||
|
||
Double Excitation Contribution : 97.2937 %
|
||
|
||
||T1||/||T2|| : 0.1668
|
||
|
||
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 | | 0.067646 |
|
||
| 3 2 | 1 1 | 11 | | 0.067646 |
|
||
| 4 1 | 1 4 | 7 | | -0.039829 |
|
||
| 4 1 | 1 5 | 9 | | 0.126112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.292812 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.292812 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.820476 |
|
||
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.201706 |
|
||
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.201706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
Printed all single excitations greater than 0.032902
|
||
|
||
Printed all double excitations greater than 0.197275
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.5003761318 13.6159271716
|
||
2 0.5240937198 14.2613155708
|
||
3 0.8524406793 23.1960908413
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.431369689529646
|
||
@@ 4 2 -112.407652101544556
|
||
@@ 4 3 -112.079305141995320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1160 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1372 % / 0.7468 %
|
||
|
||
||T1||/||T2|| : 10.5888
|
||
|
||
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 | | 0.683752 |
|
||
| 3 2 | 1 1 | 11 | | 0.683752 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.026705 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.019907 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.019907 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.026705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.199114
|
||
|
||
|
||
Printed all double excitations greater than 0.018804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2613 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3813 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1603 % / 1.4584 %
|
||
|
||
||T1||/||T2|| : 7.7960
|
||
|
||
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 | | -0.684648 |
|
||
| 3 2 | 1 1 | 11 | | 0.684648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.062877 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.034018 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.034018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.198375
|
||
|
||
|
||
Printed all double excitations greater than 0.025446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.4881 %
|
||
|
||
Double Excitation Contribution (+/-): 6.6295 % / 89.8824 %
|
||
|
||
||T1||/||T2|| : 0.1901
|
||
|
||
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 | | -0.126401 |
|
||
| 3 2 | 1 1 | 11 | | 0.126401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.312631 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.232184 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.312633 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.760552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9272
|
||
|
||
|
||
Printed all single excitations greater than 0.037353
|
||
|
||
|
||
Printed all double excitations greater than 0.196481
|
||
|
||
|
||
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 : -112.9317458213189411
|
||
Iter. 1: Coupled cluster CC3 energy : -112.9393414989665985
|
||
Iter. 2: Coupled cluster CC3 energy : -112.9391570511845231
|
||
Iter. 3: Coupled cluster CC3 energy : -112.9394068117806853
|
||
Iter. 4: Coupled cluster CC3 energy : -112.9394447189367270
|
||
Iter. 5: Coupled cluster CC3 energy : -112.9394416175965716
|
||
Iter. 6: Coupled cluster CC3 energy : -112.9394422755627829
|
||
Iter. 7: Coupled cluster CC3 energy : -112.9394422887109783
|
||
Iter. 8: Coupled cluster CC3 energy : -112.9394422917436742
|
||
|
||
CC3 energy converged to within 0.10D-07 is -112.939442291744
|
||
Final 2-norm of the CC vector function: 6.43573041D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.6514517982
|
||
|
||
Total RSTAR energy: -112.9317458213
|
||
|
||
Total CC3 energy: -112.9394422917
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.699985
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5351400168 14.5619006029
|
||
2 0.5778037568 15.7228400238
|
||
3 0.6953415569 18.9212062619
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.404302274956692
|
||
@@ 1 2 -112.361638534959070
|
||
@@ 1 3 -112.244100734845347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5619 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8550 %
|
||
|
||
Double Excitation Contribution : 5.1450 %
|
||
|
||
||T1||/||T2|| : 4.2938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.674350 |
|
||
| 3 3 | 1 1 | 61 | | 0.674350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073519 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.073519 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.074820 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.074820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.194787
|
||
|
||
Printed all double excitations greater than 0.045365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8192 %
|
||
|
||
Double Excitation Contribution : 6.1808 %
|
||
|
||
||T1||/||T2|| : 3.8960
|
||
|
||
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 | | 0.948088 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.122143 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.081167 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.073074 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.081167 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.073074 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.193721
|
||
|
||
Printed all double excitations greater than 0.049723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9212 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1845 %
|
||
|
||
Double Excitation Contribution : 6.8155 %
|
||
|
||
||T1||/||T2|| : 3.6976
|
||
|
||
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 | | -0.220133 |
|
||
| 1 1 | 2 5 | 46 | | 0.218447 |
|
||
| 2 2 | 1 1 | 56 | | 0.622841 |
|
||
| 3 3 | 1 1 | 61 | | 0.622841 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.074441 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.092442 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.074441 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.085248 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.057861 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.085248 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.057861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.193064
|
||
|
||
Printed all double excitations greater than 0.052213
|
||
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= 0.695342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.535145 14.562044
|
||
2 0.577814 15.723112
|
||
3 0.695337 18.921071
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.244105718903072
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8550 %
|
||
|
||
Double Excitation Contribution : 5.1450 %
|
||
|
||
||T1||/||T2|| : 4.2938
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.674350 |
|
||
| 3 3 | 1 1 | 61 | | 0.674350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073519 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.073519 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.074820 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.074820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.194787
|
||
|
||
Printed all double excitations greater than 0.045365
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7231 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8192 %
|
||
|
||
Double Excitation Contribution : 6.1808 %
|
||
|
||
||T1||/||T2|| : 3.8960
|
||
|
||
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 | | 0.948084 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.122143 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.081168 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.073073 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.081168 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.073073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.193721
|
||
|
||
Printed all double excitations greater than 0.049723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1845 %
|
||
|
||
Double Excitation Contribution : 6.8155 %
|
||
|
||
||T1||/||T2|| : 3.6976
|
||
|
||
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 | | -0.220133 |
|
||
| 1 1 | 2 5 | 46 | | 0.218447 |
|
||
| 2 2 | 1 1 | 56 | | 0.622840 |
|
||
| 3 3 | 1 1 | 61 | | 0.622840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.074441 |
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | 0.092442 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.074441 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.085248 |
|
||
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.057861 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.085248 |
|
||
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.057861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.193064
|
||
|
||
Printed all double excitations greater than 0.052213
|
||
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= 0.577814
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.535372 14.568223
|
||
2 0.578101 15.730931
|
||
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= 0.578101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.535372 14.568215
|
||
2 0.578101 15.730915
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.361341772460108
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9003 %
|
||
|
||
Double Excitation Contribution : 5.0997 %
|
||
|
||
||T1||/||T2|| : 4.3138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.674509 |
|
||
| 3 3 | 1 1 | 61 | | 0.674509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073206 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.073206 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.074046 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.074046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.194834
|
||
|
||
Printed all double excitations greater than 0.045165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7309 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8541 %
|
||
|
||
Double Excitation Contribution : 6.1459 %
|
||
|
||
||T1||/||T2|| : 3.9078
|
||
|
||
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 | | 0.948203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | 0.121882 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | -0.080870 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | 0.072871 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | -0.080870 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | 0.072871 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9683
|
||
|
||
Printed all single excitations greater than 0.193757
|
||
|
||
Printed all double excitations greater than 0.049582
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.535372
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.535448 14.570276
|
||
|
||
Converged root to diff. -0.000076 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.403994491185387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9149 %
|
||
|
||
Double Excitation Contribution : 5.0851 %
|
||
|
||
||T1||/||T2|| : 4.3204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.674560 |
|
||
| 3 3 | 1 1 | 61 | | 0.674560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.073100 |
|
||
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.073100 |
|
||
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.073793 |
|
||
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.073793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.194849
|
||
|
||
Printed all double excitations greater than 0.045100
|
||
|
||
--------------------------
|
||
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= 0.553010
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4636145086 12.6155925182
|
||
2 0.5009619228 13.6318673551
|
||
3 0.5490235476 14.9396906938
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.475827783165457
|
||
@@ 1 2 -112.438480368971398
|
||
@@ 1 3 -112.390418744154886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6156 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3614 % / 0.4894 %
|
||
|
||
||T1||/||T2|| : 10.7947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.678797 |
|
||
| 3 3 | 1 1 | 61 | | 0.678797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.040456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.199147
|
||
|
||
|
||
Printed all double excitations greater than 0.018449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1492 % / 0.8562 %
|
||
|
||
||T1||/||T2|| : 9.9227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.683564 |
|
||
| 3 3 | 1 1 | 61 | | 0.683564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.052567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198992
|
||
|
||
|
||
Printed all double excitations greater than 0.020054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2184 % / 1.3510 %
|
||
|
||
||T1||/||T2|| : 7.9196
|
||
|
||
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 | | 0.985678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044903 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.039972 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.036993 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.039972 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.036993 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.030745 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.030745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
|
||
Printed all double excitations greater than 0.025055
|
||
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= 0.549024
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.463612 12.615534
|
||
2 0.500961 13.631840
|
||
3 0.549029 14.939847
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.390413009140744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1491 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3614 % / 0.4894 %
|
||
|
||
||T1||/||T2|| : 10.7947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.678797 |
|
||
| 3 3 | 1 1 | 61 | | 0.678797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.040456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.199147
|
||
|
||
|
||
Printed all double excitations greater than 0.018449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9946 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1492 % / 0.8562 %
|
||
|
||
||T1||/||T2|| : 9.9227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.683564 |
|
||
| 3 3 | 1 1 | 61 | | 0.683564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.052567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198992
|
||
|
||
|
||
Printed all double excitations greater than 0.020054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9398 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4306 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2184 % / 1.3510 %
|
||
|
||
||T1||/||T2|| : 7.9196
|
||
|
||
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 | | 0.985678 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.044903 |
|
||
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.039972 |
|
||
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | 0.036993 |
|
||
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.039972 |
|
||
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | 0.036993 |
|
||
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | 0.030745 |
|
||
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | 0.030745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.198424
|
||
|
||
|
||
Printed all double excitations greater than 0.025055
|
||
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= 0.500961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.463622 12.615810
|
||
2 0.500992 13.632687
|
||
|
||
Converged root to diff. -0.000031 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.438450259259227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1508 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3603 % / 0.4889 %
|
||
|
||
||T1||/||T2|| : 10.8054
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.678801 |
|
||
| 3 3 | 1 1 | 61 | | 0.678801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.040365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.199149
|
||
|
||
|
||
Printed all double excitations greater than 0.018431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9967 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 0.8543 %
|
||
|
||
||T1||/||T2|| : 9.9335
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | -0.683575 |
|
||
| 3 3 | 1 1 | 61 | | 0.683575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | -0.052461 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9681
|
||
|
||
|
||
Printed all single excitations greater than 0.198994
|
||
|
||
|
||
Printed all double excitations greater than 0.020033
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.463622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.463629 12.615992
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.475813111019519
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6160 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3591 % / 0.4885 %
|
||
|
||
||T1||/||T2|| : 10.8155
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 56 | | 0.678801 |
|
||
| 3 3 | 1 1 | 61 | | 0.678801 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.040258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9608
|
||
|
||
|
||
Printed all single excitations greater than 0.199151
|
||
|
||
|
||
Printed all double excitations greater than 0.018413
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.767242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3942943775 10.7292957980
|
||
2 0.6070819508 16.5195402107
|
||
3 0.7643793145 20.7998192081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.545147914243259
|
||
@@ 2 2 -112.332360340922804
|
||
@@ 2 3 -112.175062977275687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9030 %
|
||
|
||
Double Excitation Contribution : 6.0970 %
|
||
|
||
||T1||/||T2|| : 3.9245
|
||
|
||
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 | | 0.947256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050882 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.063041 |
|
||
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057998 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.121583 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.073177 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.056375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.193807
|
||
|
||
Printed all double excitations greater than 0.049384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8565 %
|
||
|
||
Double Excitation Contribution : 10.1435 %
|
||
|
||
||T1||/||T2|| : 2.9763
|
||
|
||
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 | | 0.922541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.154551 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.114191 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.126185 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.070310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.189585
|
||
|
||
Printed all double excitations greater than 0.063698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5205 %
|
||
|
||
Double Excitation Contribution : 6.4795 %
|
||
|
||
||T1||/||T2|| : 3.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | 0.493596 |
|
||
| 2 1 | 2 5 | 22 | | -0.821549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056121 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162502 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.068354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.193412
|
||
|
||
Printed all double excitations greater than 0.050910
|
||
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= 0.764379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.394301 10.729479
|
||
2 0.607082 16.519530
|
||
3 0.764383 20.799932
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.175058820061892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9030 %
|
||
|
||
Double Excitation Contribution : 6.0970 %
|
||
|
||
||T1||/||T2|| : 3.9245
|
||
|
||
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 | | 0.947254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050882 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.063040 |
|
||
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057998 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.121581 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.073176 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.056374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.193807
|
||
|
||
Printed all double excitations greater than 0.049384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8564 %
|
||
|
||
Double Excitation Contribution : 10.1436 %
|
||
|
||
||T1||/||T2|| : 2.9763
|
||
|
||
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 | | 0.922539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.154550 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.114190 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.126188 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.070311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.189585
|
||
|
||
Printed all double excitations greater than 0.063698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5205 %
|
||
|
||
Double Excitation Contribution : 6.4795 %
|
||
|
||
||T1||/||T2|| : 3.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | 0.493596 |
|
||
| 2 1 | 2 5 | 22 | | -0.821549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056121 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162502 |
|
||
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.068354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.193412
|
||
|
||
Printed all double excitations greater than 0.050910
|
||
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= 0.607082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.394678 10.739732
|
||
2 0.607189 16.522460
|
||
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= 0.607189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.394678 10.739725
|
||
2 0.607189 16.522460
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.332253043172571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9463 %
|
||
|
||
Double Excitation Contribution : 6.0537 %
|
||
|
||
||T1||/||T2|| : 3.9394
|
||
|
||
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 | | 0.947379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050436 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062910 |
|
||
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057928 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.121026 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.072824 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.056036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.193852
|
||
|
||
Printed all double excitations greater than 0.049209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0456 %
|
||
|
||
Double Excitation Contribution : 9.9544 %
|
||
|
||
||T1||/||T2|| : 3.0076
|
||
|
||
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 | | 0.923451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.152480 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.112302 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.125027 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.069499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.189785
|
||
|
||
Printed all double excitations greater than 0.063101
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.394678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.395125 10.751891
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.395125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.395124 10.751869
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.544318366916656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9984 %
|
||
|
||
Double Excitation Contribution : 6.0016 %
|
||
|
||
||T1||/||T2|| : 3.9575
|
||
|
||
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 | | 0.947539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049947 |
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062746 |
|
||
| 2 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057848 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.120352 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.072413 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.055601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.193906
|
||
|
||
Printed all double excitations greater than 0.048996
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.734744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2989551445 8.1349832991
|
||
2 0.5578935875 15.1810567590
|
||
3 0.7312488216 19.8982926364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.640487147224192
|
||
@@ 2 2 -112.381548704195922
|
||
@@ 2 3 -112.208193470189869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1472 % / 0.8052 %
|
||
|
||
||T1||/||T2|| : 10.1984
|
||
|
||
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 | | 0.971215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028937 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.019736 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.040969 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.028354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4333 % / 1.6336 %
|
||
|
||
||T1||/||T2|| : 6.8833
|
||
|
||
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 | | 0.961340 |
|
||
| 2 1 | 2 4 | 17 | | -0.203472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048886 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.041735 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.061741 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.029297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197922
|
||
|
||
|
||
Printed all double excitations greater than 0.028754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2544 % / 1.3876 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | -0.339672 |
|
||
| 2 1 | 2 5 | 22 | | 0.909288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027247 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040483 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.060687 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.027134 |
|
||
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.035057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
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= 0.731249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.298962 8.135159
|
||
2 0.557880 15.180684
|
||
3 0.731253 19.898404
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.208189393844378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1472 % / 0.8052 %
|
||
|
||
||T1||/||T2|| : 10.1984
|
||
|
||
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 | | 0.971215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028937 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.019736 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.040969 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.028354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4333 % / 1.6336 %
|
||
|
||
||T1||/||T2|| : 6.8833
|
||
|
||
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 | | 0.961340 |
|
||
| 2 1 | 2 4 | 17 | | -0.203472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048886 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.041735 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.061741 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.029297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197922
|
||
|
||
|
||
Printed all double excitations greater than 0.028754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2544 % / 1.3876 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 26 | | -0.339672 |
|
||
| 2 1 | 2 5 | 22 | | 0.909288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027247 |
|
||
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040483 |
|
||
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.060687 |
|
||
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | -0.027134 |
|
||
| 4 1 1 3 | 1 5 5 1 | 9 32 | (-) 3099 | 0.035057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
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= 0.557880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.299348 8.145670
|
||
2 0.557829 15.179290
|
||
|
||
Converged root to diff. 0.000051 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.381613638923810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1464 % / 0.7999 %
|
||
|
||
||T1||/||T2|| : 10.2311
|
||
|
||
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 | | 0.971206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028867 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.019645 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.040753 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.028180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4236 % / 1.6016 %
|
||
|
||
||T1||/||T2|| : 6.9555
|
||
|
||
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 | | 0.961581 |
|
||
| 2 1 | 2 4 | 17 | | -0.203386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.048118 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | 0.040923 |
|
||
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.060762 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.028887 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.197964
|
||
|
||
|
||
Printed all double excitations greater than 0.028462
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.299348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.299843 8.159148
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.299843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.299843 8.159131
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.639599751256256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1454 % / 0.7930 %
|
||
|
||
||T1||/||T2|| : 10.2747
|
||
|
||
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 | | 0.971194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028782 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.019531 |
|
||
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.040474 |
|
||
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.027939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019374
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.767242
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3942943775 10.7292957980
|
||
2 0.6070819508 16.5195402107
|
||
3 0.7643793145 20.7998192081
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.545147914243245
|
||
@@ 3 2 -112.332360340922804
|
||
@@ 3 3 -112.175062977275687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7293 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9030 %
|
||
|
||
Double Excitation Contribution : 6.0970 %
|
||
|
||
||T1||/||T2|| : 3.9245
|
||
|
||
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 | | 0.947256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050882 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.063041 |
|
||
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057998 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.073177 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.121583 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.056375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.193807
|
||
|
||
Printed all double excitations greater than 0.049384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8565 %
|
||
|
||
Double Excitation Contribution : 10.1435 %
|
||
|
||
||T1||/||T2|| : 2.9763
|
||
|
||
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 | | 0.922541 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.114191 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.154551 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.070310 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.126185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.189585
|
||
|
||
Printed all double excitations greater than 0.063698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5205 %
|
||
|
||
Double Excitation Contribution : 6.4795 %
|
||
|
||
||T1||/||T2|| : 3.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | 0.493596 |
|
||
| 3 1 | 2 5 | 22 | | -0.821549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056121 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162502 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.068354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.193412
|
||
|
||
Printed all double excitations greater than 0.050910
|
||
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= 0.764379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.394301 10.729479
|
||
2 0.607082 16.519530
|
||
3 0.764383 20.799932
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.175058820061892
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9030 %
|
||
|
||
Double Excitation Contribution : 6.0970 %
|
||
|
||
||T1||/||T2|| : 3.9245
|
||
|
||
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 | | 0.947254 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050882 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.063040 |
|
||
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057998 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.073176 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.121581 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.056374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.193807
|
||
|
||
Printed all double excitations greater than 0.049384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5195 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8564 %
|
||
|
||
Double Excitation Contribution : 10.1436 %
|
||
|
||
||T1||/||T2|| : 2.9763
|
||
|
||
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 | | 0.922539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.114190 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.154550 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.070311 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.126188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.189585
|
||
|
||
Printed all double excitations greater than 0.063698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.5205 %
|
||
|
||
Double Excitation Contribution : 6.4795 %
|
||
|
||
||T1||/||T2|| : 3.7991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | 0.493596 |
|
||
| 3 1 | 2 5 | 22 | | -0.821549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.056121 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.162502 |
|
||
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.068354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.193412
|
||
|
||
Printed all double excitations greater than 0.050910
|
||
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= 0.607082
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.394678 10.739732
|
||
2 0.607189 16.522460
|
||
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= 0.607189
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.394678 10.739725
|
||
2 0.607189 16.522460
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.332253043172571
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9463 %
|
||
|
||
Double Excitation Contribution : 6.0537 %
|
||
|
||
||T1||/||T2|| : 3.9394
|
||
|
||
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 | | 0.947379 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.050436 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062910 |
|
||
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057928 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.072824 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.121026 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.056036 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.193852
|
||
|
||
Printed all double excitations greater than 0.049209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5225 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0456 %
|
||
|
||
Double Excitation Contribution : 9.9544 %
|
||
|
||
||T1||/||T2|| : 3.0076
|
||
|
||
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 | | 0.923451 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.112302 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.152480 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.069499 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.125027 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9535
|
||
|
||
Printed all single excitations greater than 0.189785
|
||
|
||
Printed all double excitations greater than 0.063101
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.394678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.395125 10.751891
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.395125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.395124 10.751869
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.544318366916656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7519 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9984 %
|
||
|
||
Double Excitation Contribution : 6.0016 %
|
||
|
||
||T1||/||T2|| : 3.9575
|
||
|
||
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 | | 0.947539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.049947 |
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | 0.062746 |
|
||
| 3 1 1 1 | 4 3 4 4 | 19 36 | 1349 | -0.057848 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.072413 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.120352 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.055601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.193906
|
||
|
||
Printed all double excitations greater than 0.048996
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.734744
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2989551445 8.1349832991
|
||
2 0.5578935875 15.1810567590
|
||
3 0.7312488216 19.8982926364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.640487147224192
|
||
@@ 3 2 -112.381548704195922
|
||
@@ 3 3 -112.208193470189869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1472 % / 0.8052 %
|
||
|
||
||T1||/||T2|| : 10.1984
|
||
|
||
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 | | 0.971215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028937 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040969 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.019736 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.028354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4333 % / 1.6336 %
|
||
|
||
||T1||/||T2|| : 6.8833
|
||
|
||
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 | | 0.961340 |
|
||
| 3 1 | 2 4 | 17 | | -0.203472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.061741 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048886 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.029297 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.041735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197922
|
||
|
||
|
||
Printed all double excitations greater than 0.028754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2544 % / 1.3876 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | -0.339672 |
|
||
| 3 1 | 2 5 | 22 | | 0.909288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027247 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.027134 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.040483 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.060687 |
|
||
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.035057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
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= 0.731249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.298962 8.135159
|
||
2 0.557880 15.180684
|
||
3 0.731253 19.898404
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.208189393844378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0477 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1472 % / 0.8052 %
|
||
|
||
||T1||/||T2|| : 10.1984
|
||
|
||
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 | | 0.971215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028937 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040969 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.019736 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.028354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199045
|
||
|
||
|
||
Printed all double excitations greater than 0.019517
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4333 % / 1.6336 %
|
||
|
||
||T1||/||T2|| : 6.8833
|
||
|
||
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 | | 0.961340 |
|
||
| 3 1 | 2 4 | 17 | | -0.203472 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.061741 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048886 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.029297 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.041735 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197922
|
||
|
||
|
||
Printed all double excitations greater than 0.028754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3580 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2544 % / 1.3876 %
|
||
|
||
||T1||/||T2|| : 7.7396
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 28 | | -0.339672 |
|
||
| 3 1 | 2 5 | 22 | | 0.909288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | -0.027247 |
|
||
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | -0.027134 |
|
||
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | 0.040483 |
|
||
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | -0.060687 |
|
||
| 2 2 3 1 | 4 2 1 5 | 19 22 | (-) 2909 | 0.035057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.198351
|
||
|
||
|
||
Printed all double excitations greater than 0.025628
|
||
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= 0.557880
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.299348 8.145670
|
||
2 0.557829 15.179290
|
||
|
||
Converged root to diff. 0.000051 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.381613638923810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1457 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0537 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1464 % / 0.7999 %
|
||
|
||
||T1||/||T2|| : 10.2311
|
||
|
||
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 | | 0.971206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028867 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040753 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.019645 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.028180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199051
|
||
|
||
|
||
Printed all double excitations greater than 0.019455
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4236 % / 1.6016 %
|
||
|
||
||T1||/||T2|| : 6.9555
|
||
|
||
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 | | 0.961581 |
|
||
| 3 1 | 2 4 | 17 | | -0.203386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | -0.060762 |
|
||
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | -0.048118 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.028887 |
|
||
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | -0.040923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.197964
|
||
|
||
|
||
Printed all double excitations greater than 0.028462
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.299348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.299843 8.159148
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.299843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.299843 8.159131
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.639599751256242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0616 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1454 % / 0.7930 %
|
||
|
||
||T1||/||T2|| : 10.2747
|
||
|
||
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 | | 0.971194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | -0.028782 |
|
||
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.040474 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.019531 |
|
||
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.027939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9731
|
||
|
||
|
||
Printed all single excitations greater than 0.199059
|
||
|
||
|
||
Printed all double excitations greater than 0.019374
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.890940
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5321098239 14.4794448599
|
||
2 0.5347274430 14.5506739000
|
||
3 0.8086864635 22.0054780647
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.407332467850239
|
||
@@ 4 2 -112.404714848711748
|
||
@@ 4 3 -112.130755828205480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8434 %
|
||
|
||
Double Excitation Contribution : 4.1566 %
|
||
|
||
||T1||/||T2|| : 4.8019
|
||
|
||
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 | | -0.676142 |
|
||
| 3 2 | 1 1 | 11 | | 0.676142 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.064785 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.064785 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.064785 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.064785 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
Printed all single excitations greater than 0.195799
|
||
|
||
Printed all double excitations greater than 0.040776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5018 %
|
||
|
||
Double Excitation Contribution : 7.4982 %
|
||
|
||
||T1||/||T2|| : 3.5124
|
||
|
||
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 | | 0.665940 |
|
||
| 3 2 | 1 1 | 11 | | 0.665940 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.150654 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.078534 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067807 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.067807 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.078534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.192356
|
||
|
||
Printed all double excitations greater than 0.054766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8853 %
|
||
|
||
Double Excitation Contribution : 97.1147 %
|
||
|
||
||T1||/||T2|| : 0.1724
|
||
|
||
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 | | 0.090571 |
|
||
| 3 2 | 1 1 | 11 | | 0.090571 |
|
||
| 4 1 | 1 4 | 7 | | -0.036298 |
|
||
| 4 1 | 1 5 | 9 | | 0.101323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.312627 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.312627 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.815916 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
Printed all single excitations greater than 0.033972
|
||
|
||
Printed all double excitations greater than 0.197094
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.808686
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532197 14.481822
|
||
2 0.534914 14.555741
|
||
3 0.810952 22.067130
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.810952
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532195 14.481763
|
||
2 0.534909 14.555613
|
||
3 0.810892 22.065486
|
||
|
||
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.128550572440972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8639 %
|
||
|
||
Double Excitation Contribution : 4.1361 %
|
||
|
||
||T1||/||T2|| : 4.8143
|
||
|
||
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 | | -0.676216 |
|
||
| 3 2 | 1 1 | 11 | | 0.676216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.064503 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.064503 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.064503 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.064503 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.195820
|
||
|
||
Printed all double excitations greater than 0.040675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5621 %
|
||
|
||
Double Excitation Contribution : 7.4379 %
|
||
|
||
||T1||/||T2|| : 3.5277
|
||
|
||
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 | | 0.666151 |
|
||
| 3 2 | 1 1 | 11 | | 0.666151 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.149422 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.078248 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067629 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.067629 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.078248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.192418
|
||
|
||
Printed all double excitations greater than 0.054545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.8497 %
|
||
|
||
Double Excitation Contribution : 97.1503 %
|
||
|
||
||T1||/||T2|| : 0.1713
|
||
|
||
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 | | 0.089349 |
|
||
| 3 2 | 1 1 | 11 | | 0.089349 |
|
||
| 4 1 | 1 4 | 7 | | -0.036490 |
|
||
| 4 1 | 1 5 | 9 | | 0.101814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | 591 | -0.313030 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | 776 | -0.313030 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.815384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9426
|
||
|
||
Printed all single excitations greater than 0.033762
|
||
|
||
Printed all double excitations greater than 0.197130
|
||
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= 0.534909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532471 14.489262
|
||
2 0.535449 14.570296
|
||
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= 0.535449
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532470 14.489250
|
||
2 0.535448 14.570272
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.403994627019898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9249 %
|
||
|
||
Double Excitation Contribution : 4.0751 %
|
||
|
||
||T1||/||T2|| : 4.8517
|
||
|
||
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 | | -0.676428 |
|
||
| 3 2 | 1 1 | 11 | | 0.676428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.063678 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.063678 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.063678 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.063678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.195882
|
||
|
||
Printed all double excitations greater than 0.040374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7352 %
|
||
|
||
Double Excitation Contribution : 7.2648 %
|
||
|
||
||T1||/||T2|| : 3.5728
|
||
|
||
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 | | 0.666770 |
|
||
| 3 2 | 1 1 | 11 | | 0.666770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.145858 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.077439 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.067094 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.067094 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.077439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.192598
|
||
|
||
Printed all double excitations greater than 0.053907
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.532470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.532473 14.489317
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.406969684728807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4893 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9249 %
|
||
|
||
Double Excitation Contribution : 4.0751 %
|
||
|
||
||T1||/||T2|| : 4.8517
|
||
|
||
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 | | -0.676428 |
|
||
| 3 2 | 1 1 | 11 | | 0.676428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | 0.063678 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | 0.063678 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.063678 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.063678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9651
|
||
|
||
Printed all single excitations greater than 0.195882
|
||
|
||
Printed all double excitations greater than 0.040374
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.852441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5008035567 13.6275579957
|
||
2 0.5215054421 14.1908849514
|
||
3 0.7677876375 20.8925643945
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.438638735022209
|
||
@@ 4 2 -112.417936849686100
|
||
@@ 4 3 -112.171654654288332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9790 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1505 % / 0.8705 %
|
||
|
||
||T1||/||T2|| : 9.8460
|
||
|
||
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 | | 0.683527 |
|
||
| 3 2 | 1 1 | 11 | | 0.683527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030580 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022840 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022840 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030580 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.198976
|
||
|
||
|
||
Printed all double excitations greater than 0.020209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9225 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1813 % / 1.8962 %
|
||
|
||
||T1||/||T2|| : 6.8654
|
||
|
||
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 | | -0.683275 |
|
||
| 3 2 | 1 1 | 11 | | 0.683275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.080756 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.038099 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.038099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.197912
|
||
|
||
|
||
Printed all double excitations greater than 0.028827
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.1844 %
|
||
|
||
Double Excitation Contribution (+/-): 7.4672 % / 86.3484 %
|
||
|
||
||T1||/||T2|| : 0.2568
|
||
|
||
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 | | -0.168964 |
|
||
| 3 2 | 1 1 | 11 | | 0.168964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.331696 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.248320 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.331696 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.733292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9362
|
||
|
||
|
||
Printed all single excitations greater than 0.049737
|
||
|
||
|
||
Printed all double excitations greater than 0.193717
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.767788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500849 13.628782
|
||
2 0.521696 14.196065
|
||
3 0.770109 20.955739
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.770109
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500849 13.628802
|
||
2 0.521694 14.196017
|
||
3 0.770047 20.954056
|
||
|
||
Converged root to diff. 0.000062 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.169394862156665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9838 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1501 % / 0.8662 %
|
||
|
||
||T1||/||T2|| : 9.8692
|
||
|
||
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 | | 0.683542 |
|
||
| 3 2 | 1 1 | 11 | | 0.683542 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030440 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022716 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022716 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.198981
|
||
|
||
|
||
Printed all double excitations greater than 0.020162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9419 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1807 % / 1.8774 %
|
||
|
||
||T1||/||T2|| : 6.8985
|
||
|
||
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 | | -0.683337 |
|
||
| 3 2 | 1 1 | 11 | | 0.683337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.080016 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.037927 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.197931
|
||
|
||
|
||
Printed all double excitations greater than 0.028692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.0213 %
|
||
|
||
Double Excitation Contribution (+/-): 7.4700 % / 86.5086 %
|
||
|
||
||T1||/||T2|| : 0.2531
|
||
|
||
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 | | -0.166736 |
|
||
| 3 2 | 1 1 | 11 | | 0.166736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 21 16 | (-) 591 | 0.331890 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (+) 776 | -0.248338 |
|
||
| 3 2 1 1 | 1 1 4 5 | 16 21 | (-) 776 | 0.331890 |
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.733682 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
|
||
Printed all single excitations greater than 0.049077
|
||
|
||
|
||
Printed all double excitations greater than 0.193885
|
||
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= 0.521694
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500977 13.632268
|
||
2 0.522175 14.209115
|
||
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= 0.522175
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500977 13.632271
|
||
2 0.522175 14.209111
|
||
|
||
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 -112.417267042730799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6323 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9960 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1491 % / 0.8550 %
|
||
|
||
||T1||/||T2|| : 9.9296
|
||
|
||
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 | | 0.683576 |
|
||
| 3 2 | 1 1 | 11 | | 0.683576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030081 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022409 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022409 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030081 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1790 % / 1.8300 %
|
||
|
||
||T1||/||T2|| : 6.9839
|
||
|
||
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 | | -0.683495 |
|
||
| 3 2 | 1 1 | 11 | | 0.683495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.078112 |
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.037510 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
|
||
Printed all single excitations greater than 0.197981
|
||
|
||
|
||
Printed all double excitations greater than 0.028348
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.500977
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.500990 13.632631
|
||
|
||
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.438452317556013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6326 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9968 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1490 % / 0.8542 %
|
||
|
||
||T1||/||T2|| : 9.9338
|
||
|
||
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 | | 0.683578 |
|
||
| 3 2 | 1 1 | 11 | | 0.683578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.030058 |
|
||
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.022389 |
|
||
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.022389 |
|
||
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.030058 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.198994
|
||
|
||
|
||
Printed all double excitations greater than 0.020032
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.6514517982
|
||
Total MP2 energy: -112.9202483825
|
||
Total CC2 energy: -112.9231290025
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5494058 | 14.95009 | 120580.626 | 97.77 |
|
||
| ^1A1 | 2 | 0.5856240 | 15.93564 | 128529.616 | 96.85 |
|
||
| ^1A1 | 3 | 0.6991928 | 19.02600 | 153455.078 | 96.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4697464 | 12.78245 | 103097.415 | 99.40 |
|
||
| ^3A1 | 2 | 0.5064442 | 13.78105 | 111151.657 | 99.32 |
|
||
| ^3A1 | 3 | 0.5559734 | 15.12881 | 122022.052 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4017791 | 10.93297 | 88180.324 | 96.98 |
|
||
| ^1B1 | 2 | 0.6100992 | 16.60164 | 133901.298 | 95.01 |
|
||
| ^1B1 | 3 | 0.7746458 | 21.07919 | 170015.105 | 97.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3015418 | 8.20537 | 66180.769 | 99.46 |
|
||
| ^3B1 | 2 | 0.5562150 | 15.13538 | 122075.082 | 98.61 |
|
||
| ^3B1 | 3 | 0.7400945 | 20.13900 | 162431.967 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4017791 | 10.93297 | 88180.324 | 96.98 |
|
||
| ^1B2 | 2 | 0.6100992 | 16.60164 | 133901.298 | 95.01 |
|
||
| ^1B2 | 3 | 0.7746458 | 21.07919 | 170015.105 | 97.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3015418 | 8.20537 | 66180.769 | 99.46 |
|
||
| ^3B2 | 2 | 0.5562150 | 15.13538 | 122075.082 | 98.61 |
|
||
| ^3B2 | 3 | 0.7400945 | 20.13900 | 162431.967 | 99.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5386492 | 14.65739 | 118219.839 | 97.58 |
|
||
| ^1A2 | 2 | 0.5494056 | 14.95009 | 120580.601 | 97.07 |
|
||
| ^1A2 | 3 | 0.9701020 | 26.39782 | 212912.786 | 95.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5064436 | 13.78103 | 111151.524 | 99.32 |
|
||
| ^3A2 | 2 | 0.5362788 | 14.59289 | 117699.586 | 99.14 |
|
||
| ^3A2 | 3 | 0.9582061 | 26.07411 | 210301.923 | 98.81 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.3737232413
|
||
2 ^1A1 -112.3375049759
|
||
3 ^1A1 -112.2239362156
|
||
1 ^3A1 -112.4533826125
|
||
2 ^3A1 -112.4166847826
|
||
3 ^3A1 -112.3671556188
|
||
1 ^1B1 -112.5213498783
|
||
2 ^1B1 -112.3130297920
|
||
3 ^1B1 -112.1484831811
|
||
1 ^3B1 -112.6215872271
|
||
2 ^3B1 -112.3669139971
|
||
3 ^3B1 -112.1830344992
|
||
1 ^1B2 -112.5213498783
|
||
2 ^1B2 -112.3130297920
|
||
3 ^1B2 -112.1484831811
|
||
1 ^3B2 -112.6215872271
|
||
2 ^3B2 -112.3669139971
|
||
3 ^3B2 -112.1830344992
|
||
1 ^1A2 -112.3844797780
|
||
2 ^1A2 -112.3737233552
|
||
3 ^1A2 -111.9530269614
|
||
1 ^3A2 -112.4166853900
|
||
2 ^3A2 -112.3868502265
|
||
3 ^3A2 -111.9649229260
|
||
|
||
|
||
Total SCF energy: -112.6514517982
|
||
Total RSTAR energy: -112.9231290025
|
||
Total CCSD energy: -112.9317458213
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5372772 | 14.62006 | 117918.708 | 95.70 |
|
||
| ^1A1 | 2 | 0.5818509 | 15.83297 | 127701.513 | 94.69 |
|
||
| ^1A1 | 3 | 0.6999846 | 19.04755 | 153628.862 | 94.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4621036 | 12.57448 | 101420.016 | 99.25 |
|
||
| ^3A1 | 2 | 0.5003762 | 13.61593 | 109819.890 | 99.12 |
|
||
| ^3A1 | 3 | 0.5530101 | 15.04817 | 121371.682 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3976235 | 10.81989 | 87268.277 | 94.82 |
|
||
| ^1B1 | 2 | 0.6089862 | 16.57136 | 133657.014 | 92.72 |
|
||
| ^1B1 | 3 | 0.7672421 | 20.87772 | 168390.166 | 94.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3015979 | 8.20690 | 66193.095 | 99.18 |
|
||
| ^3B1 | 2 | 0.5569652 | 15.15579 | 122239.737 | 98.48 |
|
||
| ^3B1 | 3 | 0.7347443 | 19.99341 | 161257.737 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3976235 | 10.81989 | 87268.277 | 94.82 |
|
||
| ^1B2 | 2 | 0.6089862 | 16.57136 | 133657.014 | 92.72 |
|
||
| ^1B2 | 3 | 0.7672421 | 20.87772 | 168390.166 | 94.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3015979 | 8.20690 | 66193.095 | 99.18 |
|
||
| ^3B2 | 2 | 0.5569652 | 15.15579 | 122239.737 | 98.48 |
|
||
| ^3B2 | 3 | 0.7347443 | 19.99341 | 161257.737 | 98.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5330604 | 14.50531 | 116993.225 | 96.45 |
|
||
| ^1A2 | 2 | 0.5372770 | 14.62005 | 117918.661 | 93.98 |
|
||
| ^1A2 | 3 | 0.8909402 | 24.24372 | 195538.774 | 2.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5003761 | 13.61593 | 109819.866 | 99.12 |
|
||
| ^3A2 | 2 | 0.5240937 | 14.26132 | 115025.275 | 98.38 |
|
||
| ^3A2 | 3 | 0.8524407 | 23.19609 | 187089.102 | 3.49 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.3944686486
|
||
2 ^1A1 -112.3498949085
|
||
3 ^1A1 -112.2317612156
|
||
1 ^3A1 -112.4696422206
|
||
2 ^3A1 -112.4313695795
|
||
3 ^3A1 -112.3787357425
|
||
1 ^1B1 -112.5341222911
|
||
2 ^1B1 -112.3227596531
|
||
3 ^1B1 -112.1645037628
|
||
1 ^3B1 -112.6301478857
|
||
2 ^3B1 -112.3747805931
|
||
3 ^3B1 -112.1970015041
|
||
1 ^1B2 -112.5341222911
|
||
2 ^1B2 -112.3227596531
|
||
3 ^1B2 -112.1645037628
|
||
1 ^3B2 -112.6301478857
|
||
2 ^3B2 -112.3747805931
|
||
3 ^3B2 -112.1970015041
|
||
1 ^1A2 -112.3986854620
|
||
2 ^1A2 -112.3944688627
|
||
3 ^1A2 -112.0408056024
|
||
1 ^3A2 -112.4313696895
|
||
2 ^3A2 -112.4076521015
|
||
3 ^3A2 -112.0793051420
|
||
|
||
|
||
Total SCF energy: -112.6514517982
|
||
Total RSTAR energy: -112.9317458213
|
||
Total CC3 energy: -112.9394422917
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5354478 | 14.57028 | 117517.208 | 94.91 |
|
||
| ^1A1 | 2 | 0.5781005 | 15.73092 | 126878.397 | 93.85 |
|
||
| ^1A1 | 3 | 0.6953366 | 18.92107 | 152608.737 | 93.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4636292 | 12.61599 | 101754.843 | 99.15 |
|
||
| ^3A1 | 2 | 0.5009920 | 13.63269 | 109955.041 | 99.00 |
|
||
| ^3A1 | 3 | 0.5490293 | 14.93985 | 120497.998 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3951239 | 10.75187 | 86719.677 | 94.00 |
|
||
| ^1B1 | 2 | 0.6071892 | 16.52246 | 133262.635 | 90.05 |
|
||
| ^1B1 | 3 | 0.7643835 | 20.79993 | 167762.779 | 93.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2998425 | 8.15913 | 65807.830 | 99.06 |
|
||
| ^3B1 | 2 | 0.5578287 | 15.17929 | 122429.237 | 97.97 |
|
||
| ^3B1 | 3 | 0.7312529 | 19.89840 | 160491.459 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3951239 | 10.75187 | 86719.677 | 94.00 |
|
||
| ^1B2 | 2 | 0.6071892 | 16.52246 | 133262.635 | 90.05 |
|
||
| ^1B2 | 3 | 0.7643835 | 20.79993 | 167762.779 | 93.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2998425 | 8.15913 | 65807.830 | 99.06 |
|
||
| ^3B2 | 2 | 0.5578287 | 15.17929 | 122429.237 | 97.97 |
|
||
| ^3B2 | 3 | 0.7312529 | 19.89840 | 160491.459 | 98.36 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5324726 | 14.48932 | 116864.228 | 95.92 |
|
||
| ^1A2 | 2 | 0.5354477 | 14.57027 | 117517.178 | 92.74 |
|
||
| ^1A2 | 3 | 0.8108917 | 22.06549 | 177970.160 | 2.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5009900 | 13.63263 | 109954.589 | 99.00 |
|
||
| ^3A2 | 2 | 0.5221752 | 14.20911 | 114604.219 | 97.99 |
|
||
| ^3A2 | 3 | 0.7700474 | 20.95406 | 169005.874 | 6.02 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.4039944912
|
||
2 ^1A1 -112.3613417725
|
||
3 ^1A1 -112.2441057189
|
||
1 ^3A1 -112.4758131110
|
||
2 ^3A1 -112.4384502593
|
||
3 ^3A1 -112.3904130091
|
||
1 ^1B1 -112.5443183669
|
||
2 ^1B1 -112.3322530432
|
||
3 ^1B1 -112.1750588201
|
||
1 ^3B1 -112.6395997513
|
||
2 ^3B1 -112.3816136389
|
||
3 ^3B1 -112.2081893938
|
||
1 ^1B2 -112.5443183669
|
||
2 ^1B2 -112.3322530432
|
||
3 ^1B2 -112.1750588201
|
||
1 ^3B2 -112.6395997513
|
||
2 ^3B2 -112.3816136389
|
||
3 ^3B2 -112.2081893938
|
||
1 ^1A2 -112.4069696847
|
||
2 ^1A2 -112.4039946270
|
||
3 ^1A2 -112.1285505724
|
||
1 ^3A2 -112.4384523176
|
||
2 ^3A2 -112.4172670427
|
||
3 ^3A2 -112.1693948622
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 1247.183 163.192
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:36 2019
|
||
Host name : nazare065.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 20 minutes 47 seconds
|
||
Total wall time used in DALTON: 2 minutes 43 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:39:36 2019
|
||
Host name : nazare065.cluster
|