8078 lines
330 KiB
Plaintext
8078 lines
330 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
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|
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The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
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|
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
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)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 17:20:10 2019
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Host name : nazare020.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
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||
|
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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
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
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
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
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||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
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|
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Content of the .dal input file
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||
----------------------------------
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||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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.DEROVL
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.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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3 3 3 3
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**END OF DALTON INPUT
|
||
|
||
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Content of the .mol file
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||
----------------------------
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BASIS
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||
cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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Charge=3.0 Atoms=1
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||
Li 0.0000000 0.0000000000 0.000
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Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 2.500
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||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
|
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*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"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: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
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--------------------------------------
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||
|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
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||
|
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Symmetry Independent Centres
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----------------------------
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3 : 0.00000000 0.00000000 -0.31400996 Isotope 1
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1 : 0.00000000 0.00000000 2.18599004 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
||
|
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SYMGRP: Point group information
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-------------------------------
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|
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@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
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||
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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||
|
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* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| 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
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
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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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||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
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||
H 1.007825
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||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
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
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3140099553
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.1859900447
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.322943 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.3229 Angstrom ( 2.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.322943
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.542324 0.000000 1.000000 0.000000
|
||
IC 1.542324 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 327673.72 MHz ( 10.930019 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.200000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 1.24396018 3.16183119 10.54673360
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.02 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.492609 -0.579178 -0.165884 -0.066328
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:10 2019
|
||
Host name : nazare020.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -7.93784106760 4.98D-01 -7.94D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.954207
|
||
@ MULPOP Li 0.61; H -0.61;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.96625157747 1.32D-01 -2.84D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.977749
|
||
@ MULPOP Li 0.17; H -0.17;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.96880383727 2.22D-02 -2.55D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.983146
|
||
@ MULPOP Li 0.01; H -0.01;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.96894389844 3.26D-03 -1.40D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.983666
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.96894830943 6.19D-04 -4.41D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.983676
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.96894853083 1.41D-04 -2.21D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.983691
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.96894854371 1.26D-05 -1.29D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.983695
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.96894854378 1.71D-06 -7.09D-11 2 0 0 0
|
||
Virial theorem: -V/T = 1.983695
|
||
@ MULPOP Li -0.02; H 0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.96894854378 2.30D-07 -8.74D-13 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.968948543781 2.30D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.43397742 -0.31436217 0.00589904 0.09778231 0.15136274
|
||
0.31278963 0.37289363 0.71035900 0.84675471 0.96208709
|
||
2.05994665
|
||
|
||
2 B1 0.04481858 0.18338226 0.36654789 1.81491835
|
||
|
||
3 B2 0.04481858 0.18338226 0.36654789 1.81491835
|
||
|
||
4 A2 0.37289363
|
||
|
||
E(LUMO) : 0.00589904 au (symmetry 1)
|
||
- E(HOMO) : -0.31436217 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32026121 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.021 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.968948543781
|
||
@ Nuclear repulsion: 1.200000000000
|
||
@ Electronic energy: -9.168948543781
|
||
|
||
@ Final gradient norm: 0.000000230340
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:10 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9942 -0.0266 -0.1023 0.0135 -0.2627 -0.1986 -0.0000
|
||
2 Li :s -0.0089 0.3842 -0.0372 0.0175 -0.9850 -0.5771 -0.0000
|
||
3 Li :s -0.0025 0.0777 0.8547 -0.7721 1.5319 0.4061 0.0000
|
||
4 Li :pz -0.0186 0.3506 -0.1496 0.3485 0.9472 -0.5123 -0.0000
|
||
5 Li :pz 0.0036 -0.0203 -0.5033 -1.0697 -0.3831 0.2282 -0.0000
|
||
6 Li :dxx 0.0004 -0.0245 -0.0180 0.0181 -0.1101 -0.2786 -0.5000
|
||
7 Li :dyy 0.0004 -0.0245 -0.0180 0.0181 -0.1101 -0.2786 0.5000
|
||
8 Li :dzz -0.0049 0.0343 0.0323 0.0057 -0.0752 0.4309 -0.0000
|
||
9 H :s 0.0123 0.7207 -0.1195 0.1603 0.0158 0.1684 -0.0000
|
||
10 H :s 0.0140 -0.2236 -0.1033 0.3879 -0.4922 0.1133 0.0000
|
||
11 H :pz -0.0010 -0.0196 0.0070 -0.0077 0.0363 -0.0021 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s -0.7823 -1.8186 -0.9542 1.7671
|
||
2 Li :s -3.3579 -3.9733 -3.0963 4.3922
|
||
3 Li :s -0.4826 0.3871 0.2308 -0.1941
|
||
4 Li :pz 0.1862 -3.1924 -1.4558 2.2824
|
||
5 Li :pz -0.1258 0.1049 0.3769 -0.2499
|
||
6 Li :dxx 0.9285 0.4580 0.7521 -0.7313
|
||
7 Li :dyy 0.9285 0.4580 0.7521 -0.7313
|
||
8 Li :dzz 1.0862 -0.8934 -0.0463 0.0252
|
||
9 H :s -0.7257 -0.4966 2.3485 -0.0228
|
||
10 H :s 0.7092 5.6714 -0.5202 -3.3727
|
||
11 H :pz 0.0016 0.0865 -0.0382 1.2273
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0634 -1.2716 0.1432 -0.2788
|
||
2 Li :px 0.9571 0.8537 -0.0463 0.0981
|
||
3 Li :dxz -0.0513 0.1091 0.9978 -0.3364
|
||
4 H :px 0.0096 -0.0087 -0.0146 1.0825
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0634 -1.2716 0.1432 -0.2788
|
||
2 Li :py 0.9571 0.8537 -0.0463 0.0981
|
||
3 Li :dyz -0.0513 0.1091 0.9978 -0.3364
|
||
4 H :py 0.0096 -0.0087 -0.0146 1.0825
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:10 2019
|
||
Host name : nazare020.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.9943015915193483
|
||
Iter. 1: Coupled cluster CC2 energy : -7.9943001009813441
|
||
Iter. 2: Coupled cluster CC2 energy : -7.9943996503474573
|
||
Iter. 3: Coupled cluster CC2 energy : -7.9944076373037092
|
||
Iter. 4: Coupled cluster CC2 energy : -7.9944052131015537
|
||
Iter. 5: Coupled cluster CC2 energy : -7.9944054907437430
|
||
Iter. 6: Coupled cluster CC2 energy : -7.9944055201689999
|
||
Iter. 7: Coupled cluster CC2 energy : -7.9944055118758790
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.994405511876
|
||
Final 2-norm of the CC vector function: 1.49851275D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9689485438
|
||
|
||
Total MP2 energy: -7.9943015915
|
||
|
||
Total CC2 energy: -7.9944055119
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 264
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1483926750 4.0379700943
|
||
2 0.2545955151 6.9278963796
|
||
3 0.2887196439 7.8564611602
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.846012836840595
|
||
@@ 1 2 -7.739809996772008
|
||
@@ 1 3 -7.705685867936276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0380 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3394 %
|
||
|
||
Double Excitation Contribution : 3.6606 %
|
||
|
||
||T1||/||T2|| : 5.1301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.932624 |
|
||
| 1 1 | 3 2 | 12 | | -0.272233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.088451 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.115625 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078490 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.060399 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
Printed all single excitations greater than 0.196305
|
||
|
||
Printed all double excitations greater than 0.038265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2227 %
|
||
|
||
Double Excitation Contribution : 2.7773 %
|
||
|
||
||T1||/||T2|| : 5.9166
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.969731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.050443 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.117472 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.053249 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.038587 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.054734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.197203
|
||
|
||
Printed all double excitations greater than 0.033331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8565 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0344 %
|
||
|
||
Double Excitation Contribution : 3.9656 %
|
||
|
||
||T1||/||T2|| : 4.9210
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.285346 |
|
||
| 1 1 | 3 2 | 12 | | 0.927037 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.096491 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.110648 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.081676 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.066910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.195994
|
||
|
||
Printed all double excitations greater than 0.039828
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1293534277 3.5198858209
|
||
2 0.2232831303 6.0758430469
|
||
3 0.2889217010 7.8619594112
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.865052084145093
|
||
@@ 1 2 -7.771122381548875
|
||
@@ 1 3 -7.705483810925263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0020 % / 0.4963 %
|
||
|
||
||T1||/||T2|| : 14.1312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.892255 |
|
||
| 1 1 | 2 2 | 11 | | -0.335444 |
|
||
| 1 1 | 3 2 | 12 | | -0.232530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039137 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.036658 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.015776 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.031594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199501
|
||
|
||
|
||
Printed all double excitations greater than 0.014118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3958 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0012 % / 0.6030 %
|
||
|
||
||T1||/||T2|| : 12.8265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.304227 |
|
||
| 1 1 | 2 2 | 11 | | 0.908485 |
|
||
| 1 1 | 3 2 | 12 | | -0.219688 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.054394 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.017765 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.025251 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.022521 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.030139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.199395
|
||
|
||
|
||
Printed all double excitations greater than 0.015546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0662 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0019 % / 0.9319 %
|
||
|
||
||T1||/||T2|| : 10.3000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.296183 |
|
||
| 1 1 | 3 2 | 12 | | 0.939305 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.035962 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.037980 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.052695 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.040935 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.032758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.199064
|
||
|
||
|
||
Printed all double excitations greater than 0.019327
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1862052495 5.0669025854
|
||
2 0.2913293741 7.9274755304
|
||
3 0.4572127760 12.4413925142
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.808200262400568
|
||
@@ 2 2 -7.703076137773008
|
||
@@ 2 3 -7.537192735848622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6174 %
|
||
|
||
Double Excitation Contribution : 4.3826 %
|
||
|
||
||T1||/||T2|| : 4.6709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.906734 |
|
||
| 2 1 | 2 2 | 6 | | -0.362595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.093697 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.119066 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.084835 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.063982 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.195568
|
||
|
||
Printed all double excitations greater than 0.041869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1720 %
|
||
|
||
Double Excitation Contribution : 3.8280 %
|
||
|
||
||T1||/||T2|| : 5.0123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.363320 |
|
||
| 2 1 | 2 2 | 6 | | 0.910013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069237 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.079368 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.088757 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.091331 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.196135
|
||
|
||
Printed all double excitations greater than 0.039130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9825 %
|
||
|
||
Double Excitation Contribution : 3.0175 %
|
||
|
||
||T1||/||T2|| : 5.6692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.983175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.043745 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.041109 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.057091 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083852 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.073358 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.043552 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.074114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
Printed all single excitations greater than 0.196959
|
||
|
||
Printed all double excitations greater than 0.034742
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1657404419 4.5100268432
|
||
2 0.2780932457 7.5673021544
|
||
3 0.4107269858 11.1764498154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.828665069991808
|
||
@@ 2 2 -7.716312266196454
|
||
@@ 2 3 -7.583678526096290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4535 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 0.5450 %
|
||
|
||
||T1||/||T2|| : 13.4905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.845582 |
|
||
| 2 1 | 2 2 | 6 | | -0.490868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028488 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.043153 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.029004 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.016404 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.027919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.014785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 0.8173 %
|
||
|
||
||T1||/||T2|| : 11.0070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.514803 |
|
||
| 2 1 | 2 2 | 6 | | 0.831759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027681 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040255 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025022 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.020032 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.030098 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.041285 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027991 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.025970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199180
|
||
|
||
|
||
Printed all double excitations greater than 0.018096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 0.5961 %
|
||
|
||
||T1||/||T2|| : 12.8975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.252669 |
|
||
| 2 1 | 3 2 | 7 | | -0.960706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.020549 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018710 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033496 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.039001 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030886 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.024596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.199402
|
||
|
||
|
||
Printed all double excitations greater than 0.015460
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1862052495 5.0669025854
|
||
2 0.2913293741 7.9274755304
|
||
3 0.4572127760 12.4413925142
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.808200262400568
|
||
@@ 3 2 -7.703076137773008
|
||
@@ 3 3 -7.537192735848624
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.0669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6174 %
|
||
|
||
Double Excitation Contribution : 4.3826 %
|
||
|
||
||T1||/||T2|| : 4.6709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.906734 |
|
||
| 3 1 | 2 2 | 6 | | -0.362595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.093697 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.119066 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.084835 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.063982 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.046548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.195568
|
||
|
||
Printed all double excitations greater than 0.041869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1720 %
|
||
|
||
Double Excitation Contribution : 3.8280 %
|
||
|
||
||T1||/||T2|| : 5.0123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.363320 |
|
||
| 3 1 | 2 2 | 6 | | 0.910013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.069237 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.079368 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.088757 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.091331 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068079 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.196135
|
||
|
||
Printed all double excitations greater than 0.039130
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9825 %
|
||
|
||
Double Excitation Contribution : 3.0175 %
|
||
|
||
||T1||/||T2|| : 5.6692
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.983175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.043745 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.041109 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.057091 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.083852 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.073358 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.043552 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.074114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9966
|
||
|
||
Printed all single excitations greater than 0.196959
|
||
|
||
Printed all double excitations greater than 0.034742
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1657404419 4.5100268432
|
||
2 0.2780932457 7.5673021544
|
||
3 0.4107269858 11.1764498154
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.828665069991806
|
||
@@ 3 2 -7.716312266196454
|
||
@@ 3 3 -7.583678526096291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4535 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 0.5450 %
|
||
|
||
||T1||/||T2|| : 13.4905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.845582 |
|
||
| 3 1 | 2 2 | 6 | | -0.490868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.028488 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.043153 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.029004 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.016404 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.027919 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9801
|
||
|
||
|
||
Printed all single excitations greater than 0.199453
|
||
|
||
|
||
Printed all double excitations greater than 0.014785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5673 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1814 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 0.8173 %
|
||
|
||
||T1||/||T2|| : 11.0070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.514803 |
|
||
| 3 1 | 2 2 | 6 | | 0.831759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.027681 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.040255 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.025022 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.020032 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.030098 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.041285 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.027991 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.025970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199180
|
||
|
||
|
||
Printed all double excitations greater than 0.018096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 0.5961 %
|
||
|
||
||T1||/||T2|| : 12.8975
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.252669 |
|
||
| 3 1 | 3 2 | 7 | | -0.960706 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.020549 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.018710 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.033496 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.039001 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.030886 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.024596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9959
|
||
|
||
|
||
Printed all single excitations greater than 0.199402
|
||
|
||
|
||
Printed all double excitations greater than 0.015460
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 40
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4438943123 12.0789786805
|
||
2 0.7189991369 19.5649617617
|
||
3 0.8569251862 23.3181204817
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.550511199581491
|
||
@@ 4 2 -7.275406374944622
|
||
@@ 4 3 -7.137480325647086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4644 %
|
||
|
||
Double Excitation Contribution : 4.5356 %
|
||
|
||
||T1||/||T2|| : 4.5878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.977057 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.049361 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.043636 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.043636 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.054372 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.084557 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.098887 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.098341 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.067448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9975
|
||
|
||
Printed all single excitations greater than 0.195412
|
||
|
||
Printed all double excitations greater than 0.042594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5650 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2109 %
|
||
|
||
Double Excitation Contribution : 99.7891 %
|
||
|
||
||T1||/||T2|| : 0.0460
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.045929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
Printed all single excitations greater than 0.009186
|
||
|
||
Printed all double excitations greater than 0.199789
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.707106 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.707107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no.139
|
||
Start vector guessed from diagonal
|
||
... selected element no.140
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4419489719 12.0260432742
|
||
2 0.7183615079 19.5476109942
|
||
3 0.8569254548 23.3181277895
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.552456540024890
|
||
@@ 4 2 -7.276044003935328
|
||
@@ 4 3 -7.137480057087533
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0260 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3971 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0012 % / 0.6017 %
|
||
|
||
||T1||/||T2|| : 12.8399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.996980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.033440 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.044666 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.036773 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.033414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.015529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5476 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0003 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9997 %
|
||
|
||
||T1||/||T2|| : 0.0017
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.001669 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.999999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000334
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9944055118758790
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0003843615272405
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0028150286527868
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0029214196747969
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0029766732209620
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0029706140597252
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0029695345037464
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0029715565365702
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0029720141219478
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0029719638402614
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0029719411556162
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0029719419470560
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.002971941947
|
||
Final 2-norm of the CC vector function: 3.35063633D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9689485438
|
||
|
||
Total RSTAR energy: -7.9944055119
|
||
|
||
Total CCSD energy: -8.0029719419
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 264
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1394899563 3.7957147937
|
||
2 0.2454337818 6.6785929339
|
||
3 0.2821927455 7.6788552202
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.863481985668382
|
||
@@ 1 2 -7.757538160176437
|
||
@@ 1 3 -7.720779196403557
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7957 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4368 %
|
||
|
||
Double Excitation Contribution : 8.5632 %
|
||
|
||
||T1||/||T2|| : 3.2677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.904961 |
|
||
| 1 1 | 3 2 | 12 | | -0.270322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.110485 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.169847 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.130400 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.117500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.191245
|
||
|
||
Printed all double excitations greater than 0.058526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0022 %
|
||
|
||
Double Excitation Contribution : 6.9978 %
|
||
|
||
||T1||/||T2|| : 3.6456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.943458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087715 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.165293 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.102054 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.071352 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.110304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.192875
|
||
|
||
Printed all double excitations greater than 0.052907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0075 %
|
||
|
||
Double Excitation Contribution : 7.9925 %
|
||
|
||
||T1||/||T2|| : 3.3929
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.292028 |
|
||
| 1 1 | 3 2 | 12 | | 0.901471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.110415 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.153794 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.127579 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.121676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.191841
|
||
|
||
Printed all double excitations greater than 0.056542
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1264963509 3.4421408062
|
||
2 0.2200301680 5.9873254384
|
||
3 0.2817587768 7.6670463302
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.876475591022965
|
||
@@ 1 2 -7.782941773977828
|
||
@@ 1 3 -7.721213165139185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7792 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 1.2182 %
|
||
|
||
||T1||/||T2|| : 8.9952
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.899287 |
|
||
| 1 1 | 2 2 | 11 | | -0.304774 |
|
||
| 1 1 | 3 2 | 12 | | -0.243569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057590 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.054260 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.027915 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.056604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198775
|
||
|
||
|
||
Printed all double excitations greater than 0.022098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 1.4357 %
|
||
|
||
||T1||/||T2|| : 8.2824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251384 |
|
||
| 1 1 | 2 2 | 11 | | 0.921447 |
|
||
| 1 1 | 3 2 | 12 | | -0.216624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075644 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045057 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.031757 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.051453 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198558
|
||
|
||
|
||
Printed all double excitations greater than 0.023973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8642 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0022 % / 2.1336 %
|
||
|
||
||T1||/||T2|| : 6.7691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.303545 |
|
||
| 1 1 | 3 2 | 12 | | 0.929277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038423 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.056997 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.077375 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.064337 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.029554 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.061927 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197853
|
||
|
||
|
||
Printed all double excitations greater than 0.029229
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1772639846 4.8235983923
|
||
2 0.2832547047 7.7077525982
|
||
3 0.4476228133 12.1804363535
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.825707957319519
|
||
@@ 2 2 -7.719717237270412
|
||
@@ 2 3 -7.555349128658422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8530 %
|
||
|
||
Double Excitation Contribution : 9.1470 %
|
||
|
||
||T1||/||T2|| : 3.1516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.876654 |
|
||
| 2 1 | 2 2 | 6 | | -0.369993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114647 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158578 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123596 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062856 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119215 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065735 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190634
|
||
|
||
Printed all double excitations greater than 0.060488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5793 %
|
||
|
||
Double Excitation Contribution : 8.4207 %
|
||
|
||
||T1||/||T2|| : 3.2978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.378299 |
|
||
| 2 1 | 2 2 | 6 | | 0.878050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076151 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114622 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139201 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.136983 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191394
|
||
|
||
Printed all double excitations greater than 0.058037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9062 %
|
||
|
||
Double Excitation Contribution : 8.0938 %
|
||
|
||
||T1||/||T2|| : 3.3697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.955947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.100297 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158162 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.131281 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.072579 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.136771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.191735
|
||
|
||
Printed all double excitations greater than 0.056899
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1606829759 4.3724061929
|
||
2 0.2720228164 7.4021173702
|
||
3 0.4045442035 11.0082077521
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.842288966058298
|
||
@@ 2 2 -7.730949125573668
|
||
@@ 2 3 -7.598427738418390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.6289 %
|
||
|
||
||T1||/||T2|| : 7.7668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.846317 |
|
||
| 2 1 | 2 2 | 6 | | -0.483313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046386 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067487 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050765 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027735 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052479 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030237 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026722 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198363
|
||
|
||
|
||
Printed all double excitations greater than 0.025540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 1.9479 %
|
||
|
||
||T1||/||T2|| : 7.0921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.501231 |
|
||
| 2 1 | 2 2 | 6 | | 0.835802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032165 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047986 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035206 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036106 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047765 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067036 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050217 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.049975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198041
|
||
|
||
|
||
Printed all double excitations greater than 0.027924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.7733 %
|
||
|
||
||T1||/||T2|| : 7.4391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.225001 |
|
||
| 2 1 | 3 2 | 7 | | -0.962041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.029716 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028058 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027187 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.058402 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.069545 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.053372 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.047860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198217
|
||
|
||
|
||
Printed all double excitations greater than 0.026645
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1772639846 4.8235983923
|
||
2 0.2832547047 7.7077525982
|
||
3 0.4476228133 12.1804363535
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.825707957319520
|
||
@@ 3 2 -7.719717237270413
|
||
@@ 3 3 -7.555349128658422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8530 %
|
||
|
||
Double Excitation Contribution : 9.1470 %
|
||
|
||
||T1||/||T2|| : 3.1516
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.876654 |
|
||
| 3 1 | 2 2 | 6 | | -0.369993 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114647 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158578 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123596 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062856 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119215 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065735 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190634
|
||
|
||
Printed all double excitations greater than 0.060488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7078 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5793 %
|
||
|
||
Double Excitation Contribution : 8.4207 %
|
||
|
||
||T1||/||T2|| : 3.2978
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.378299 |
|
||
| 3 1 | 2 2 | 6 | | 0.878050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076151 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114622 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139201 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.136983 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191394
|
||
|
||
Printed all double excitations greater than 0.058037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1804 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9062 %
|
||
|
||
Double Excitation Contribution : 8.0938 %
|
||
|
||
||T1||/||T2|| : 3.3697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.955947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.100297 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158162 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.131281 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.072579 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.136771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.191735
|
||
|
||
Printed all double excitations greater than 0.056899
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1606829759 4.3724061929
|
||
2 0.2720228164 7.4021173702
|
||
3 0.4045442035 11.0082077521
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.842288966058297
|
||
@@ 3 2 -7.730949125573668
|
||
@@ 3 3 -7.598427738418390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.6289 %
|
||
|
||
||T1||/||T2|| : 7.7668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.846317 |
|
||
| 3 1 | 2 2 | 6 | | -0.483313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046386 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067487 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050765 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027735 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052479 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030237 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026722 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198363
|
||
|
||
|
||
Printed all double excitations greater than 0.025540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0506 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 1.9479 %
|
||
|
||
||T1||/||T2|| : 7.0921
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.501231 |
|
||
| 3 1 | 2 2 | 6 | | 0.835802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032165 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.047986 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035206 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036106 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047765 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067036 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050217 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.049975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198041
|
||
|
||
|
||
Printed all double excitations greater than 0.027924
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2251 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.7733 %
|
||
|
||
||T1||/||T2|| : 7.4391
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.225001 |
|
||
| 3 1 | 3 2 | 7 | | -0.962041 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.029716 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028058 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027187 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.058402 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.069545 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.053372 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.047860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198217
|
||
|
||
|
||
Printed all double excitations greater than 0.026645
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4317751109 11.7491984350
|
||
2 0.6028854397 16.4053473345
|
||
3 0.7011440368 19.0790997727
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.571196831048787
|
||
@@ 4 2 -7.400086502239779
|
||
@@ 4 3 -7.301827905118338
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4705 %
|
||
|
||
Double Excitation Contribution : 10.5295 %
|
||
|
||
||T1||/||T2|| : 2.9150
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.065823 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.065823 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.076717 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.111851 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.153249 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.128834 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.123172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.189178
|
||
|
||
Printed all double excitations greater than 0.064898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0822 %
|
||
|
||
Double Excitation Contribution : 98.9178 %
|
||
|
||
||T1||/||T2|| : 0.1046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.104024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.538194 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.446318 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.248100 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.446318 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.259916 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.248100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9432
|
||
|
||
Printed all single excitations greater than 0.020805
|
||
|
||
Printed all double excitations greater than 0.198915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.632202 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.302725 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.632202 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.302725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4326025815 11.7717150550
|
||
2 0.5854832369 15.9318093090
|
||
3 0.7061119708 19.2142841340
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.570369360461948
|
||
@@ 4 2 -7.417488705000645
|
||
@@ 4 3 -7.296859971100812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9822 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.0165 %
|
||
|
||
||T1||/||T2|| : 6.9683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.059367 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080722 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.066674 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.028754 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.064603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197972
|
||
|
||
|
||
Printed all double excitations greater than 0.028410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 99.9956 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.525905 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.449995 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.264067 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.449999 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.302236 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.264061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2143 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1965 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 99.8017 %
|
||
|
||
||T1||/||T2|| : 0.0444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.044323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.630554 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.299411 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.630559 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.299403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.008865
|
||
|
||
|
||
Printed all double excitations greater than 0.199803
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0029719419470560
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0029881368941300
|
||
Iter. 2: Coupled cluster CC3 energy : -8.0029908807243650
|
||
Iter. 3: Coupled cluster CC3 energy : -8.0029918147205041
|
||
Iter. 4: Coupled cluster CC3 energy : -8.0029920716209126
|
||
Iter. 5: Coupled cluster CC3 energy : -8.0029921152240568
|
||
Iter. 6: Coupled cluster CC3 energy : -8.0029921092026228
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.002992109203
|
||
Final 2-norm of the CC vector function: 4.99169071D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9689485438
|
||
|
||
Total RSTAR energy: -8.0029719419
|
||
|
||
Total CC3 energy: -8.0029921092
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 264
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.282193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1394231065 3.7938957179
|
||
2 0.2454362644 6.6786604884
|
||
3 0.2821765954 7.6784157531
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.863569002731320
|
||
@@ 1 2 -7.757555844849398
|
||
@@ 1 3 -7.720815513778951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3860 %
|
||
|
||
Double Excitation Contribution : 8.6140 %
|
||
|
||
||T1||/||T2|| : 3.2572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.904603 |
|
||
| 1 1 | 3 2 | 12 | | -0.270389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.110925 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.170434 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.130770 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.117636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.191192
|
||
|
||
Printed all double excitations greater than 0.058699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9778 %
|
||
|
||
Double Excitation Contribution : 7.0222 %
|
||
|
||
||T1||/||T2|| : 3.6388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.943304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087977 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.165649 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.102265 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.071385 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.110382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.192850
|
||
|
||
Printed all double excitations greater than 0.052999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9684 %
|
||
|
||
Double Excitation Contribution : 8.0316 %
|
||
|
||
||T1||/||T2|| : 3.3839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.292261 |
|
||
| 1 1 | 3 2 | 12 | | 0.901289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.110826 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.154243 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.127934 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.121806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.191800
|
||
|
||
Printed all double excitations greater than 0.056680
|
||
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= 0.282177
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139423 3.793896
|
||
2 0.245436 6.678660
|
||
3 0.282177 7.678416
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.720815513652930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3860 %
|
||
|
||
Double Excitation Contribution : 8.6140 %
|
||
|
||
||T1||/||T2|| : 3.2572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.904603 |
|
||
| 1 1 | 3 2 | 12 | | -0.270389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.110925 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.170434 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.130770 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.117636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.191192
|
||
|
||
Printed all double excitations greater than 0.058699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9778 %
|
||
|
||
Double Excitation Contribution : 7.0222 %
|
||
|
||
||T1||/||T2|| : 3.6388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.943304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087977 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.165649 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.102265 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.071385 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.110382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.192850
|
||
|
||
Printed all double excitations greater than 0.052999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9684 %
|
||
|
||
Double Excitation Contribution : 8.0316 %
|
||
|
||
||T1||/||T2|| : 3.3839
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.292261 |
|
||
| 1 1 | 3 2 | 12 | | 0.901289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.110826 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.154243 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.127934 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.121806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.191800
|
||
|
||
Printed all double excitations greater than 0.056680
|
||
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= 0.245436
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139424 3.793909
|
||
2 0.245436 6.678655
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.757556045085512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3861 %
|
||
|
||
Double Excitation Contribution : 8.6139 %
|
||
|
||
||T1||/||T2|| : 3.2572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.904604 |
|
||
| 1 1 | 3 2 | 12 | | -0.270389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.110925 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.170433 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.130770 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.117636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.191192
|
||
|
||
Printed all double excitations greater than 0.058699
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6787 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9778 %
|
||
|
||
Double Excitation Contribution : 7.0222 %
|
||
|
||
||T1||/||T2|| : 3.6388
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.943304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.087977 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.165649 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.102265 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.071385 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.110382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.192850
|
||
|
||
Printed all double excitations greater than 0.052999
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.139424
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.139425 3.793948
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.863567089865834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7939 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3861 %
|
||
|
||
Double Excitation Contribution : 8.6139 %
|
||
|
||
||T1||/||T2|| : 3.2572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.904604 |
|
||
| 1 1 | 3 2 | 12 | | -0.270389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.110925 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.170433 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.130770 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.117636 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
Printed all single excitations greater than 0.191192
|
||
|
||
Printed all double excitations greater than 0.058699
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.281759
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1265357189 3.4432120633
|
||
2 0.2200584605 5.9880953176
|
||
3 0.2817462475 7.6667053911
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.876456390300972
|
||
@@ 1 2 -7.782933648694028
|
||
@@ 1 3 -7.721245861679489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 1.2246 %
|
||
|
||
||T1||/||T2|| : 8.9711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.899273 |
|
||
| 1 1 | 2 2 | 11 | | -0.304550 |
|
||
| 1 1 | 3 2 | 12 | | -0.243789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057807 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.054425 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.027957 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.056647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0012 % / 1.4422 %
|
||
|
||
||T1||/||T2|| : 8.2632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251146 |
|
||
| 1 1 | 2 2 | 11 | | 0.921458 |
|
||
| 1 1 | 3 2 | 12 | | -0.216635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075900 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045145 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.031760 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.051499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198551
|
||
|
||
|
||
Printed all double excitations greater than 0.024028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 2.1452 %
|
||
|
||
||T1||/||T2|| : 6.7502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.303641 |
|
||
| 1 1 | 3 2 | 12 | | 0.929156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038527 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.057251 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.077611 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.064532 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.029583 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.062009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197841
|
||
|
||
|
||
Printed all double excitations greater than 0.029309
|
||
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= 0.281746
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126536 3.443212
|
||
2 0.220058 5.988095
|
||
3 0.281746 7.666705
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.721245861861003
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 1.2246 %
|
||
|
||
||T1||/||T2|| : 8.9711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.899273 |
|
||
| 1 1 | 2 2 | 11 | | -0.304550 |
|
||
| 1 1 | 3 2 | 12 | | -0.243789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057807 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.054425 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.027957 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.056647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0012 % / 1.4422 %
|
||
|
||
||T1||/||T2|| : 8.2632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251146 |
|
||
| 1 1 | 2 2 | 11 | | 0.921458 |
|
||
| 1 1 | 3 2 | 12 | | -0.216635 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075900 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045145 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.031760 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.051499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198551
|
||
|
||
|
||
Printed all double excitations greater than 0.024028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8525 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0023 % / 2.1452 %
|
||
|
||
||T1||/||T2|| : 6.7502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.303641 |
|
||
| 1 1 | 3 2 | 12 | | 0.929156 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038527 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.057251 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.077611 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.064532 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.029583 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.062009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.197841
|
||
|
||
|
||
Printed all double excitations greater than 0.029309
|
||
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= 0.220058
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126535 3.443183
|
||
2 0.220058 5.988074
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.782934449095855
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 1.2246 %
|
||
|
||
||T1||/||T2|| : 8.9711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.899274 |
|
||
| 1 1 | 2 2 | 11 | | -0.304549 |
|
||
| 1 1 | 3 2 | 12 | | -0.243789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057807 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.054425 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.027957 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.056647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022157
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0012 % / 1.4422 %
|
||
|
||
||T1||/||T2|| : 8.2632
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.251143 |
|
||
| 1 1 | 2 2 | 11 | | 0.921459 |
|
||
| 1 1 | 3 2 | 12 | | -0.216634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.075900 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.045145 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.031760 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.051499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.198551
|
||
|
||
|
||
Printed all double excitations greater than 0.024028
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.126535
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.126533 3.443140
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.876459028521541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 1.2246 %
|
||
|
||
||T1||/||T2|| : 8.9711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.899274 |
|
||
| 1 1 | 2 2 | 11 | | -0.304549 |
|
||
| 1 1 | 3 2 | 12 | | -0.243789 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.057807 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.054425 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.027957 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.056647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.198769
|
||
|
||
|
||
Printed all double excitations greater than 0.022157
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.447623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1772315521 4.8227158597
|
||
2 0.2832107900 7.7065576191
|
||
3 0.4476195987 12.1803488802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.825760557053196
|
||
@@ 2 2 -7.719781319201396
|
||
@@ 2 3 -7.555372510501617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8125 %
|
||
|
||
Double Excitation Contribution : 9.1875 %
|
||
|
||
||T1||/||T2|| : 3.1439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.876285 |
|
||
| 2 1 | 2 2 | 6 | | -0.370316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115047 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158955 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123861 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062872 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119299 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065975 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190591
|
||
|
||
Printed all double excitations greater than 0.060622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5457 %
|
||
|
||
Double Excitation Contribution : 8.4543 %
|
||
|
||
||T1||/||T2|| : 3.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.378671 |
|
||
| 2 1 | 2 2 | 6 | | 0.877697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076424 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114985 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139498 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.137203 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191359
|
||
|
||
Printed all double excitations greater than 0.058153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8694 %
|
||
|
||
Double Excitation Contribution : 8.1306 %
|
||
|
||
||T1||/||T2|| : 3.3614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.955764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.100652 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158589 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.131606 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.072628 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.136873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.191697
|
||
|
||
Printed all double excitations greater than 0.057028
|
||
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= 0.447620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177232 4.822716
|
||
2 0.283211 7.706558
|
||
3 0.447620 12.180349
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.555372510485831
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8125 %
|
||
|
||
Double Excitation Contribution : 9.1875 %
|
||
|
||
||T1||/||T2|| : 3.1439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.876285 |
|
||
| 2 1 | 2 2 | 6 | | -0.370316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115047 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158955 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123861 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062872 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119299 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065975 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190591
|
||
|
||
Printed all double excitations greater than 0.060622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5457 %
|
||
|
||
Double Excitation Contribution : 8.4543 %
|
||
|
||
||T1||/||T2|| : 3.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.378671 |
|
||
| 2 1 | 2 2 | 6 | | 0.877697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076424 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114985 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139498 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.137203 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191359
|
||
|
||
Printed all double excitations greater than 0.058153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8694 %
|
||
|
||
Double Excitation Contribution : 8.1306 %
|
||
|
||
||T1||/||T2|| : 3.3614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.955764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.100652 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158589 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.131606 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.072628 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.136873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.191697
|
||
|
||
Printed all double excitations greater than 0.057028
|
||
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= 0.283211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177233 4.822766
|
||
2 0.283213 7.706612
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.719779326197654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8125 %
|
||
|
||
Double Excitation Contribution : 9.1875 %
|
||
|
||
||T1||/||T2|| : 3.1439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.876290 |
|
||
| 2 1 | 2 2 | 6 | | -0.370303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115047 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158956 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123861 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062873 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119300 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065973 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190591
|
||
|
||
Printed all double excitations greater than 0.060622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5457 %
|
||
|
||
Double Excitation Contribution : 8.4543 %
|
||
|
||
||T1||/||T2|| : 3.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.378658 |
|
||
| 2 1 | 2 2 | 6 | | 0.877703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076422 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114985 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139499 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.137204 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191359
|
||
|
||
Printed all double excitations greater than 0.058153
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177235 4.822797
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.825757586190611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8142 %
|
||
|
||
Double Excitation Contribution : 9.1858 %
|
||
|
||
||T1||/||T2|| : 3.1443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.876300 |
|
||
| 2 1 | 2 2 | 6 | | -0.370303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115029 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158930 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123849 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062869 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119305 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065971 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190593
|
||
|
||
Printed all double excitations greater than 0.060616
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.404544
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1606763531 4.3722259783
|
||
2 0.2720093681 7.4017514251
|
||
3 0.4045382274 11.0080451324
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.842315756077370
|
||
@@ 2 2 -7.730982741066188
|
||
@@ 2 3 -7.598453881839261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6370 %
|
||
|
||
||T1||/||T2|| : 7.7473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.846122 |
|
||
| 2 1 | 2 2 | 6 | | -0.483561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046570 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030354 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026811 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9567 %
|
||
|
||
||T1||/||T2|| : 7.0756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.501429 |
|
||
| 2 1 | 2 2 | 6 | | 0.835648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032325 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048148 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035305 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036145 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047933 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067173 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050337 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.050012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198032
|
||
|
||
|
||
Printed all double excitations greater than 0.027988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.7837 %
|
||
|
||
||T1||/||T2|| : 7.4167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.224834 |
|
||
| 2 1 | 3 2 | 7 | | -0.962032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.029909 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028187 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027219 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.058642 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.069710 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.053495 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.047918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198206
|
||
|
||
|
||
Printed all double excitations greater than 0.026724
|
||
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= 0.404538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160676 4.372226
|
||
2 0.272009 7.401751
|
||
3 0.404538 11.008045
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.598453881914949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6370 %
|
||
|
||
||T1||/||T2|| : 7.7473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.846122 |
|
||
| 2 1 | 2 2 | 6 | | -0.483561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046570 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030354 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026811 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9567 %
|
||
|
||
||T1||/||T2|| : 7.0756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.501429 |
|
||
| 2 1 | 2 2 | 6 | | 0.835648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032325 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048148 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035305 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036145 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047933 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067173 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050337 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.050012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198032
|
||
|
||
|
||
Printed all double excitations greater than 0.027988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.7837 %
|
||
|
||
||T1||/||T2|| : 7.4167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.224834 |
|
||
| 2 1 | 3 2 | 7 | | -0.962032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.029909 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028187 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027219 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.058642 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.069710 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.053495 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.047918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198206
|
||
|
||
|
||
Printed all double excitations greater than 0.026724
|
||
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= 0.272009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160675 4.372189
|
||
2 0.272008 7.401716
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.730984057236156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6370 %
|
||
|
||
||T1||/||T2|| : 7.7473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.846127 |
|
||
| 2 1 | 2 2 | 6 | | -0.483553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046571 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030353 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026810 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9567 %
|
||
|
||
||T1||/||T2|| : 7.0757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.501420 |
|
||
| 2 1 | 2 2 | 6 | | 0.835653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032325 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048147 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035305 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036144 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047933 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067173 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050337 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.050012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198032
|
||
|
||
|
||
Printed all double excitations greater than 0.027988
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160674 4.372160
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.842318165852243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6370 %
|
||
|
||
||T1||/||T2|| : 7.7473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.846127 |
|
||
| 2 1 | 2 2 | 6 | | -0.483553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046571 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030353 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026810 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025603
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.447623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1772315521 4.8227158597
|
||
2 0.2832107900 7.7065576191
|
||
3 0.4476195987 12.1803488802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.825760557053195
|
||
@@ 3 2 -7.719781319201394
|
||
@@ 3 3 -7.555372510501618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8125 %
|
||
|
||
Double Excitation Contribution : 9.1875 %
|
||
|
||
||T1||/||T2|| : 3.1439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.876285 |
|
||
| 3 1 | 2 2 | 6 | | -0.370316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115047 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158955 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123861 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062872 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119299 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065975 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190591
|
||
|
||
Printed all double excitations greater than 0.060622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5457 %
|
||
|
||
Double Excitation Contribution : 8.4543 %
|
||
|
||
||T1||/||T2|| : 3.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.378671 |
|
||
| 3 1 | 2 2 | 6 | | 0.877697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076424 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114985 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139498 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.137203 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191359
|
||
|
||
Printed all double excitations greater than 0.058153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8694 %
|
||
|
||
Double Excitation Contribution : 8.1306 %
|
||
|
||
||T1||/||T2|| : 3.3614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.955764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.100652 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158589 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.131606 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.072628 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.136873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.191697
|
||
|
||
Printed all double excitations greater than 0.057028
|
||
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= 0.447620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177232 4.822716
|
||
2 0.283211 7.706558
|
||
3 0.447620 12.180349
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.555372510485832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8125 %
|
||
|
||
Double Excitation Contribution : 9.1875 %
|
||
|
||
||T1||/||T2|| : 3.1439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.876285 |
|
||
| 3 1 | 2 2 | 6 | | -0.370316 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115047 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158955 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123861 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062872 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119299 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065975 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190591
|
||
|
||
Printed all double excitations greater than 0.060622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5457 %
|
||
|
||
Double Excitation Contribution : 8.4543 %
|
||
|
||
||T1||/||T2|| : 3.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.378671 |
|
||
| 3 1 | 2 2 | 6 | | 0.877697 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076424 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114985 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139498 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.137203 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191359
|
||
|
||
Printed all double excitations greater than 0.058153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8694 %
|
||
|
||
Double Excitation Contribution : 8.1306 %
|
||
|
||
||T1||/||T2|| : 3.3614
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.955764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.100652 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.158589 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | -0.131606 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.072628 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | -0.136873 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
Printed all single excitations greater than 0.191697
|
||
|
||
Printed all double excitations greater than 0.057028
|
||
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= 0.283211
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177233 4.822766
|
||
2 0.283213 7.706612
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.719779326197654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8125 %
|
||
|
||
Double Excitation Contribution : 9.1875 %
|
||
|
||
||T1||/||T2|| : 3.1439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.876290 |
|
||
| 3 1 | 2 2 | 6 | | -0.370303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115047 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158956 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123861 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062873 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119300 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065973 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190591
|
||
|
||
Printed all double excitations greater than 0.060622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5457 %
|
||
|
||
Double Excitation Contribution : 8.4543 %
|
||
|
||
||T1||/||T2|| : 3.2906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.378658 |
|
||
| 3 1 | 2 2 | 6 | | 0.877703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.076422 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.114985 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.139499 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.137204 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.122434 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.191359
|
||
|
||
Printed all double excitations greater than 0.058153
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.177233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.177235 4.822797
|
||
|
||
Converged root to diff. -0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.825757586190611
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8142 %
|
||
|
||
Double Excitation Contribution : 9.1858 %
|
||
|
||
||T1||/||T2|| : 3.1443
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.876300 |
|
||
| 3 1 | 2 2 | 6 | | -0.370303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.115029 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.158930 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.123849 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.062869 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.119305 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.065971 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.068692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.190593
|
||
|
||
Printed all double excitations greater than 0.060616
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.404544
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1606763531 4.3722259783
|
||
2 0.2720093681 7.4017514251
|
||
3 0.4045382274 11.0080451324
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.842315756077371
|
||
@@ 3 2 -7.730982741066187
|
||
@@ 3 3 -7.598453881839262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6370 %
|
||
|
||
||T1||/||T2|| : 7.7473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.846122 |
|
||
| 3 1 | 2 2 | 6 | | -0.483561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046570 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030354 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026811 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9567 %
|
||
|
||
||T1||/||T2|| : 7.0756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.501429 |
|
||
| 3 1 | 2 2 | 6 | | 0.835648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032325 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048148 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035305 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036145 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047933 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067173 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050337 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.050012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198032
|
||
|
||
|
||
Printed all double excitations greater than 0.027988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.7837 %
|
||
|
||
||T1||/||T2|| : 7.4167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.224834 |
|
||
| 3 1 | 3 2 | 7 | | -0.962032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.029909 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028187 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027219 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.058642 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.069710 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.053495 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.047918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198206
|
||
|
||
|
||
Printed all double excitations greater than 0.026724
|
||
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= 0.404538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160676 4.372226
|
||
2 0.272009 7.401751
|
||
3 0.404538 11.008045
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.598453881914949
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6370 %
|
||
|
||
||T1||/||T2|| : 7.7473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.846122 |
|
||
| 3 1 | 2 2 | 6 | | -0.483561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046570 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030354 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026811 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026667 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4018 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9567 %
|
||
|
||
||T1||/||T2|| : 7.0756
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.501429 |
|
||
| 3 1 | 2 2 | 6 | | 0.835648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032325 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048148 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035305 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036145 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047933 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067173 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050337 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.050012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198032
|
||
|
||
|
||
Printed all double excitations greater than 0.027988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.7837 %
|
||
|
||
||T1||/||T2|| : 7.4167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.224834 |
|
||
| 3 1 | 3 2 | 7 | | -0.962032 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.029909 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.028187 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.027219 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.058642 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.069710 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.053495 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.047918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198206
|
||
|
||
|
||
Printed all double excitations greater than 0.026724
|
||
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= 0.272009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160675 4.372189
|
||
2 0.272008 7.401716
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.730984057236156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6370 %
|
||
|
||
||T1||/||T2|| : 7.7473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.846127 |
|
||
| 3 1 | 2 2 | 6 | | -0.483553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046571 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030353 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026810 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0417 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 1.9567 %
|
||
|
||
||T1||/||T2|| : 7.0757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.501420 |
|
||
| 3 1 | 2 2 | 6 | | 0.835653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.032325 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.048147 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.035305 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.036144 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.047933 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.067173 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.050337 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.050012 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
|
||
Printed all single excitations greater than 0.198032
|
||
|
||
|
||
Printed all double excitations greater than 0.027988
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160675
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160674 4.372160
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.842318165852243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3612 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.6370 %
|
||
|
||
||T1||/||T2|| : 7.7473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.846127 |
|
||
| 3 1 | 2 2 | 6 | | -0.483553 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.046571 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.067664 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.050891 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027750 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.052521 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.030353 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.026810 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | 0.026666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.198354
|
||
|
||
|
||
Printed all double excitations greater than 0.025603
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.701144
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4317376882 11.7481801119
|
||
2 0.6013042573 16.3623211725
|
||
3 0.6995618038 19.0360450214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.571254420989369
|
||
@@ 4 2 -7.401687851901202
|
||
@@ 4 3 -7.303430305418226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4162 %
|
||
|
||
Double Excitation Contribution : 10.5838 %
|
||
|
||
||T1||/||T2|| : 2.9066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.066281 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.066281 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.077001 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.112147 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.153536 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.129006 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.123224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.189120
|
||
|
||
Printed all double excitations greater than 0.065065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0944 %
|
||
|
||
Double Excitation Contribution : 98.9056 %
|
||
|
||
||T1||/||T2|| : 0.1052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.104609 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.539276 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.446540 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.247059 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.446540 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.259479 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.247059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.020922
|
||
|
||
Printed all double excitations greater than 0.198903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.632759 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.301681 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.632759 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.301681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.699562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431738 11.748181
|
||
2 0.601305 16.362341
|
||
3 0.699563 19.036065
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.303429581900809
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4162 %
|
||
|
||
Double Excitation Contribution : 10.5838 %
|
||
|
||
||T1||/||T2|| : 2.9066
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945601 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.066280 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.066280 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.077001 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.112148 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.153536 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.129006 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.123224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.189120
|
||
|
||
Printed all double excitations greater than 0.065065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0943 %
|
||
|
||
Double Excitation Contribution : 98.9057 %
|
||
|
||
||T1||/||T2|| : 0.1052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.104608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.539276 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.446540 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.247059 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.446540 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.259479 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.247059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.020922
|
||
|
||
Printed all double excitations greater than 0.198903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0361 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.632759 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.301681 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.632759 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.301681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.601305
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431739 11.748219
|
||
2 0.601349 16.363532
|
||
|
||
Converged root to diff. -0.000044 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.401643340202847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7482 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4167 %
|
||
|
||
Double Excitation Contribution : 10.5833 %
|
||
|
||
||T1||/||T2|| : 2.9067
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.066269 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.066269 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.076994 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.112151 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.153539 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.129009 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.123225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.189121
|
||
|
||
Printed all double excitations greater than 0.065064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3635 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0939 %
|
||
|
||
Double Excitation Contribution : 98.9061 %
|
||
|
||
||T1||/||T2|| : 0.1052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.104585 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.539271 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.446537 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.247086 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.446537 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.259462 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.247086 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.020918
|
||
|
||
Printed all double excitations greater than 0.198903
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.431739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.431741 11.748282
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.571250690881219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4176 %
|
||
|
||
Double Excitation Contribution : 10.5824 %
|
||
|
||
||T1||/||T2|| : 2.9068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.945608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.066262 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.066262 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.076987 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.112142 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.153533 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.129000 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.123235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.189122
|
||
|
||
Printed all double excitations greater than 0.065061
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.706112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4326061775 11.7718129084
|
||
2 0.5838886653 15.8884188066
|
||
3 0.7045359879 19.1713994558
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.570385931670732
|
||
@@ 4 2 -7.419103443928539
|
||
@@ 4 3 -7.298456121327618
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.0266 %
|
||
|
||
||T1||/||T2|| : 6.9504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.059617 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080957 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.066832 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.028780 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.064656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197962
|
||
|
||
|
||
Printed all double excitations greater than 0.028482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 99.9957 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.526976 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.450352 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.263058 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.450352 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.302258 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.263057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 99.8016 %
|
||
|
||
||T1||/||T2|| : 0.0444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.044344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.631132 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.298304 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.631132 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.298303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.008869
|
||
|
||
|
||
Printed all double excitations greater than 0.199803
|
||
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= 0.704536
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432606 11.771812
|
||
2 0.583889 15.888439
|
||
3 0.704537 19.171419
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.298455403920319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.0266 %
|
||
|
||
||T1||/||T2|| : 6.9504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.059617 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080957 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.066832 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.028780 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.064656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197962
|
||
|
||
|
||
Printed all double excitations greater than 0.028482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8884 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 99.9957 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.526976 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.450352 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.263058 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.450352 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.302258 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.263057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1966 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 99.8016 %
|
||
|
||
||T1||/||T2|| : 0.0444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.044344 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.631132 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.298304 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.631132 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.298303 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
|
||
Printed all single excitations greater than 0.008869
|
||
|
||
|
||
Printed all double excitations greater than 0.199803
|
||
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= 0.583889
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432604 11.771765
|
||
2 0.583943 15.889907
|
||
|
||
Converged root to diff. -0.000054 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.419048771803290
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7718 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.0266 %
|
||
|
||
||T1||/||T2|| : 6.9504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.059617 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080957 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.066832 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.028780 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.064656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197962
|
||
|
||
|
||
Printed all double excitations greater than 0.028482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 99.9957 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | (-) 37 | -0.526961 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | 0.450347 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.263103 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.450347 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.302223 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.263103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.432604
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432602 11.771709
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.570389744665140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9719 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.0266 %
|
||
|
||
||T1||/||T2|| : 6.9504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.059617 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.080957 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.066832 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.028780 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.064656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9997
|
||
|
||
|
||
Printed all single excitations greater than 0.197962
|
||
|
||
|
||
Printed all double excitations greater than 0.028482
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9689485438
|
||
Total MP2 energy: -7.9943015915
|
||
Total CC2 energy: -7.9944055119
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1483927 | 4.03797 | 32568.427 | 96.34 |
|
||
| ^1A1 | 2 | 0.2545955 | 6.92790 | 55877.256 | 97.22 |
|
||
| ^1A1 | 3 | 0.2887196 | 7.85646 | 63366.637 | 96.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1293534 | 3.51989 | 28389.796 | 99.50 |
|
||
| ^3A1 | 2 | 0.2232831 | 6.07584 | 49004.982 | 99.40 |
|
||
| ^3A1 | 3 | 0.2889217 | 7.86196 | 63410.983 | 99.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1862052 | 5.06690 | 40867.328 | 95.62 |
|
||
| ^1B1 | 2 | 0.2913294 | 7.92748 | 63939.406 | 96.17 |
|
||
| ^1B1 | 3 | 0.4572128 | 12.44139 | 100346.605 | 96.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1657404 | 4.51003 | 36375.822 | 99.45 |
|
||
| ^3B1 | 2 | 0.2780932 | 7.56730 | 61034.412 | 99.18 |
|
||
| ^3B1 | 3 | 0.4107270 | 11.17645 | 90144.153 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1862052 | 5.06690 | 40867.328 | 95.62 |
|
||
| ^1B2 | 2 | 0.2913294 | 7.92748 | 63939.406 | 96.17 |
|
||
| ^1B2 | 3 | 0.4572128 | 12.44139 | 100346.605 | 96.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1657404 | 4.51003 | 36375.822 | 99.45 |
|
||
| ^3B2 | 2 | 0.2780932 | 7.56730 | 61034.412 | 99.18 |
|
||
| ^3B2 | 3 | 0.4107270 | 11.17645 | 90144.153 | 99.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4438943 | 12.07898 | 97423.540 | 95.46 |
|
||
| ^1A2 | 2 | 0.7189991 | 19.56496 | 157802.069 | 0.21 |
|
||
| ^1A2 | 3 | 0.8569252 | 23.31812 | 188073.338 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4419490 | 12.02604 | 96996.587 | 99.40 |
|
||
| ^3A2 | 2 | 0.7183615 | 19.54761 | 157662.126 | 0.00 |
|
||
| ^3A2 | 3 | 0.8569255 | 23.31813 | 188073.397 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8460128368
|
||
2 ^1A1 -7.7398099968
|
||
3 ^1A1 -7.7056858679
|
||
1 ^3A1 -7.8650520841
|
||
2 ^3A1 -7.7711223815
|
||
3 ^3A1 -7.7054838109
|
||
1 ^1B1 -7.8082002624
|
||
2 ^1B1 -7.7030761378
|
||
3 ^1B1 -7.5371927358
|
||
1 ^3B1 -7.8286650700
|
||
2 ^3B1 -7.7163122662
|
||
3 ^3B1 -7.5836785261
|
||
1 ^1B2 -7.8082002624
|
||
2 ^1B2 -7.7030761378
|
||
3 ^1B2 -7.5371927358
|
||
1 ^3B2 -7.8286650700
|
||
2 ^3B2 -7.7163122662
|
||
3 ^3B2 -7.5836785261
|
||
1 ^1A2 -7.5505111996
|
||
2 ^1A2 -7.2754063749
|
||
3 ^1A2 -7.1374803256
|
||
1 ^3A2 -7.5524565400
|
||
2 ^3A2 -7.2760440039
|
||
3 ^3A2 -7.1374800571
|
||
|
||
|
||
Total SCF energy: -7.9689485438
|
||
Total RSTAR energy: -7.9944055119
|
||
Total CCSD energy: -8.0029719419
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1394900 | 3.79571 | 30614.506 | 91.44 |
|
||
| ^1A1 | 2 | 0.2454338 | 6.67859 | 53866.488 | 93.00 |
|
||
| ^1A1 | 3 | 0.2821927 | 7.67886 | 61934.148 | 92.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1264964 | 3.44214 | 27762.740 | 98.78 |
|
||
| ^3A1 | 2 | 0.2200302 | 5.98733 | 48291.040 | 98.56 |
|
||
| ^3A1 | 3 | 0.2817588 | 7.66705 | 61838.903 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1772640 | 4.82360 | 38904.947 | 90.85 |
|
||
| ^1B1 | 2 | 0.2832547 | 7.70775 | 62167.221 | 91.58 |
|
||
| ^1B1 | 3 | 0.4476228 | 12.18044 | 98241.851 | 91.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1606830 | 4.37241 | 35265.837 | 98.37 |
|
||
| ^3B1 | 2 | 0.2720228 | 7.40212 | 59702.107 | 98.05 |
|
||
| ^3B1 | 3 | 0.4045442 | 11.00821 | 88787.189 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1772640 | 4.82360 | 38904.947 | 90.85 |
|
||
| ^1B2 | 2 | 0.2832547 | 7.70775 | 62167.221 | 91.58 |
|
||
| ^1B2 | 3 | 0.4476228 | 12.18044 | 98241.851 | 91.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1606830 | 4.37241 | 35265.837 | 98.37 |
|
||
| ^3B2 | 2 | 0.2720228 | 7.40212 | 59702.107 | 98.05 |
|
||
| ^3B2 | 3 | 0.4045442 | 11.00821 | 88787.189 | 98.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4317751 | 11.74920 | 94763.682 | 89.47 |
|
||
| ^1A2 | 2 | 0.6028854 | 16.40535 | 132318.058 | 1.08 |
|
||
| ^1A2 | 3 | 0.7011440 | 19.07910 | 153883.328 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4326026 | 11.77172 | 94945.291 | 97.98 |
|
||
| ^3A2 | 2 | 0.5854832 | 15.93181 | 128498.716 | 0.00 |
|
||
| ^3A2 | 3 | 0.7061120 | 19.21428 | 154973.663 | 0.20 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8634819857
|
||
2 ^1A1 -7.7575381602
|
||
3 ^1A1 -7.7207791964
|
||
1 ^3A1 -7.8764755910
|
||
2 ^3A1 -7.7829417740
|
||
3 ^3A1 -7.7212131651
|
||
1 ^1B1 -7.8257079573
|
||
2 ^1B1 -7.7197172373
|
||
3 ^1B1 -7.5553491287
|
||
1 ^3B1 -7.8422889661
|
||
2 ^3B1 -7.7309491256
|
||
3 ^3B1 -7.5984277384
|
||
1 ^1B2 -7.8257079573
|
||
2 ^1B2 -7.7197172373
|
||
3 ^1B2 -7.5553491287
|
||
1 ^3B2 -7.8422889661
|
||
2 ^3B2 -7.7309491256
|
||
3 ^3B2 -7.5984277384
|
||
1 ^1A2 -7.5711968310
|
||
2 ^1A2 -7.4000865022
|
||
3 ^1A2 -7.3018279051
|
||
1 ^3A2 -7.5703693605
|
||
2 ^3A2 -7.4174887050
|
||
3 ^3A2 -7.2968599711
|
||
|
||
|
||
Total SCF energy: -7.9689485438
|
||
Total RSTAR energy: -8.0029719419
|
||
Total CC3 energy: -8.0029921092
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1394250 | 3.79395 | 30600.254 | 91.39 |
|
||
| ^1A1 | 2 | 0.2454361 | 6.67866 | 53866.989 | 92.98 |
|
||
| ^1A1 | 3 | 0.2821766 | 7.67842 | 61930.604 | 91.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1265331 | 3.44314 | 27770.801 | 98.77 |
|
||
| ^3A1 | 2 | 0.2200577 | 5.98807 | 48297.073 | 98.56 |
|
||
| ^3A1 | 3 | 0.2817462 | 7.66671 | 61836.153 | 97.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1772345 | 4.82280 | 38898.481 | 90.81 |
|
||
| ^1B1 | 2 | 0.2832128 | 7.70661 | 62158.021 | 91.55 |
|
||
| ^1B1 | 3 | 0.4476196 | 12.18035 | 98241.146 | 91.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1606739 | 4.37216 | 35263.854 | 98.36 |
|
||
| ^3B1 | 2 | 0.2720081 | 7.40172 | 59698.866 | 98.04 |
|
||
| ^3B1 | 3 | 0.4045382 | 11.00805 | 88785.877 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1772345 | 4.82280 | 38898.481 | 90.81 |
|
||
| ^1B2 | 2 | 0.2832128 | 7.70661 | 62158.021 | 91.55 |
|
||
| ^1B2 | 3 | 0.4476196 | 12.18035 | 98241.146 | 91.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1606739 | 4.37216 | 35263.854 | 98.36 |
|
||
| ^3B2 | 2 | 0.2720081 | 7.40172 | 59698.866 | 98.04 |
|
||
| ^3B2 | 3 | 0.4045382 | 11.00805 | 88785.877 | 98.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4317414 | 11.74828 | 94756.288 | 89.42 |
|
||
| ^1A2 | 2 | 0.6013488 | 16.36353 | 131980.798 | 1.09 |
|
||
| ^1A2 | 3 | 0.6995625 | 19.03606 | 153536.226 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4326024 | 11.77171 | 94945.244 | 97.97 |
|
||
| ^3A2 | 2 | 0.5839433 | 15.88991 | 128160.748 | 0.00 |
|
||
| ^3A2 | 3 | 0.7045367 | 19.17142 | 154627.932 | 0.20 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8635670899
|
||
2 ^1A1 -7.7575560451
|
||
3 ^1A1 -7.7208155137
|
||
1 ^3A1 -7.8764590285
|
||
2 ^3A1 -7.7829344491
|
||
3 ^3A1 -7.7212458619
|
||
1 ^1B1 -7.8257575862
|
||
2 ^1B1 -7.7197793262
|
||
3 ^1B1 -7.5553725105
|
||
1 ^3B1 -7.8423181659
|
||
2 ^3B1 -7.7309840572
|
||
3 ^3B1 -7.5984538819
|
||
1 ^1B2 -7.8257575862
|
||
2 ^1B2 -7.7197793262
|
||
3 ^1B2 -7.5553725105
|
||
1 ^3B2 -7.8423181659
|
||
2 ^3B2 -7.7309840572
|
||
3 ^3B2 -7.5984538819
|
||
1 ^1A2 -7.5712506909
|
||
2 ^1A2 -7.4016433402
|
||
3 ^1A2 -7.3034295819
|
||
1 ^3A2 -7.5703897447
|
||
2 ^3A2 -7.4190487718
|
||
3 ^3A2 -7.2984554039
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 191.390 31.103
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:41 2019
|
||
Host name : nazare020.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 minutes 12 seconds
|
||
Total wall time used in DALTON: 31.15 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:41 2019
|
||
Host name : nazare020.cluster
|