8547 lines
349 KiB
Plaintext
8547 lines
349 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
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
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,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
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 15:41:03 2019
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Host name : nazare022.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/BF/TZ
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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
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||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
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||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| 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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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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||
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BASIS
|
||
cc-pVTZ
|
||
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=5.0 Atoms=1
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||
B 0.0000000 0.0000000000 0.000
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||
Charge=9.0 Atoms=1
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||
F 0.00000000 0.0000000000 1.700
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||
|
||
|
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*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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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: 5.00000
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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 = 5 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 9.00000
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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 = 9 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
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||
--------------------------------------
|
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|
||
Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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||
9 : 0.00000000 0.00000000 0.62370037 Isotope 1
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||
5 : 0.00000000 0.00000000 -1.07629963 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
||
|
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@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
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||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* 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
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
B 11.009305
|
||
F 18.998403
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||
|
||
Total mass: 30.007708 amu
|
||
Natural abundance: 80.100 %
|
||
|
||
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-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
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
|
||
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0762996327
|
||
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6237003673
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B z 3
|
||
2 F z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 B x 1
|
||
4 F x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 B y 2
|
||
6 F y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
B F
|
||
------ ------
|
||
B : 0.000000
|
||
F : 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "F " and "B ".
|
||
|
||
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F B 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 5.640847 0.000000 1.000000 0.000000
|
||
IC 5.640847 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 89592.76 MHz ( 2.988493 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 26.470588235294 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 32 16 16 6
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 B s 1
|
||
2 B s 2
|
||
3 B s 3
|
||
4 B s 4
|
||
5 B pz 7
|
||
6 B pz 10
|
||
7 B pz 13
|
||
8 B dxx 14
|
||
9 B dyy 17
|
||
10 B dzz 19
|
||
11 B dxx 20
|
||
12 B dyy 23
|
||
13 B dzz 25
|
||
14 B fxxz 28
|
||
15 B fyyz 33
|
||
16 B fzzz 35
|
||
17 F s 36
|
||
18 F s 37
|
||
19 F s 38
|
||
20 F s 39
|
||
21 F pz 42
|
||
22 F pz 45
|
||
23 F pz 48
|
||
24 F dxx 49
|
||
25 F dyy 52
|
||
26 F dzz 54
|
||
27 F dxx 55
|
||
28 F dyy 58
|
||
29 F dzz 60
|
||
30 F fxxz 63
|
||
31 F fyyz 68
|
||
32 F fzzz 70
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
33 B px 5
|
||
34 B px 8
|
||
35 B px 11
|
||
36 B dxz 16
|
||
37 B dxz 22
|
||
38 B fxxx 26
|
||
39 B fxyy 29
|
||
40 B fxzz 31
|
||
41 F px 40
|
||
42 F px 43
|
||
43 F px 46
|
||
44 F dxz 51
|
||
45 F dxz 57
|
||
46 F fxxx 61
|
||
47 F fxyy 64
|
||
48 F fxzz 66
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
49 B py 6
|
||
50 B py 9
|
||
51 B py 12
|
||
52 B dyz 18
|
||
53 B dyz 24
|
||
54 B fxxy 27
|
||
55 B fyyy 32
|
||
56 B fyzz 34
|
||
57 F py 41
|
||
58 F py 44
|
||
59 F py 47
|
||
60 F dyz 53
|
||
61 F dyz 59
|
||
62 F fxxy 62
|
||
63 F fyyy 67
|
||
64 F fyzz 69
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
65 B dxy 15
|
||
66 B dxy 21
|
||
67 B fxyz 30
|
||
68 F dxy 50
|
||
69 F dxy 56
|
||
70 F fxyz 65
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.23180514 0.58918986 1.96532583
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
|
||
HERMIT - Megabytes written: 8.677
|
||
|
||
Time used in TWOINT is 0.64 seconds
|
||
Total CPU time used in HERMIT: 0.67 seconds
|
||
Total wall time used in HERMIT: 0.19 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-26.388337 -7.755253 -1.795357 -0.772690 -0.352796
|
||
-0.120668
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.812556 -0.227344
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.812556 -0.227344
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:41:03 2019
|
||
Host name : nazare022.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 70 | 32 16 16 6
|
||
@ Number of basis functions 70 | 32 16 16 6
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.22 seconds
|
||
WALL time used in FORMSUP is 0.04 seconds
|
||
@ 1 -123.392123860 3.29D+00 -1.23D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.989851
|
||
@ MULPOP B 0.16; F -0.16;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -123.810138374 9.20D-01 -4.18D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.971120
|
||
@ MULPOP B -0.27; F 0.27;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -123.837926317 2.41D-01 -2.78D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.983097
|
||
@ MULPOP B -0.37; F 0.37;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -123.841345115 7.37D-02 -3.42D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.980360
|
||
@ MULPOP B -0.34; F 0.34;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -123.841766312 1.48D-02 -4.21D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.981009
|
||
@ MULPOP B -0.35; F 0.35;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -123.841801571 2.48D-03 -3.53D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.980939
|
||
@ MULPOP B -0.36; F 0.36;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -123.841802724 4.29D-04 -1.15D-06 5 1 1 0
|
||
Virial theorem: -V/T = 1.980955
|
||
@ MULPOP B -0.36; F 0.36;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -123.841802746 5.37D-05 -2.15D-08 5 1 1 0
|
||
Virial theorem: -V/T = 1.980952
|
||
@ MULPOP B -0.36; F 0.36;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -123.841802746 6.85D-06 -3.54D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.980952
|
||
@ MULPOP B -0.36; F 0.36;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -123.841802746 7.49D-07 -3.24D-12 5 1 1 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -123.841802746152 7.49D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -26.44833458 -7.63824455 -1.91148982 -0.98897431 -0.36338160
|
||
0.15627125 0.24042337 0.54424496 0.54455749 0.76702985
|
||
0.92967223 0.95997124 1.55756084 1.73988211 1.94912887
|
||
2.05107368 2.32606450 2.39340210 2.86051681 3.38862027
|
||
3.61474549 4.49768076 4.93705782 6.48471037 7.45495377
|
||
|
||
2 B1 -0.92251755 0.13593264 0.37271010 0.70033464 0.93252636
|
||
1.22008471 1.92757925 2.06863878 2.39085507 2.51049428
|
||
3.37429396 5.27053173 7.24373757 7.63997640 9.03723459
|
||
10.29732448
|
||
|
||
3 B2 -0.92251755 0.13593264 0.37271010 0.70033464 0.93252636
|
||
1.22008471 1.92757925 2.06863878 2.39085507 2.51049428
|
||
3.37429396 5.27053173 7.24373757 7.63997640 9.03723459
|
||
10.29732448
|
||
|
||
4 A2 0.54424496 1.73988211 2.05107368 2.86051681 7.45495377
|
||
9.01773141
|
||
|
||
E(LUMO) : 0.13593264 au (symmetry 3)
|
||
- E(HOMO) : -0.36338160 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.49931424 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.385 0.077
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -123.841802746152
|
||
@ Nuclear repulsion: 26.470588235294
|
||
@ Electronic energy: -150.312390981446
|
||
|
||
@ Final gradient norm: 0.000000748685
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:41:03 2019
|
||
Host name : nazare022.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 B :s 0.0016 0.9952 -0.0644 0.0354 0.0040 0.0166 -0.0956
|
||
2 B :s 0.0059 0.0042 0.3961 -0.4326 0.6989 -0.0326 -0.0391
|
||
3 B :s 0.0008 0.0118 -0.0163 0.0080 -0.0449 -0.6842 0.7023
|
||
4 B :s -0.0030 -0.0052 -0.1409 0.1816 0.3128 2.8719 -3.4176
|
||
5 B :pz 0.0011 0.0470 0.5097 -0.5973 -0.6442 0.2602 -0.2286
|
||
6 B :pz 0.0031 -0.0307 -0.1980 0.2231 0.1382 -0.5852 -0.9290
|
||
7 B :pz -0.0003 -0.0160 -0.1795 0.2213 0.1209 0.9988 1.1085
|
||
8 B :dxx -0.0001 -0.0022 -0.0160 0.0139 0.0066 -0.0729 0.1302
|
||
9 B :dyy -0.0001 -0.0022 -0.0160 0.0139 0.0066 -0.0729 0.1302
|
||
10 B :dzz 0.0001 0.0051 0.0326 -0.0303 -0.0203 -0.1045 0.0633
|
||
11 B :dxx 0.0002 0.0003 -0.0180 0.0163 -0.0054 -0.4750 0.6642
|
||
12 B :dyy 0.0002 0.0003 -0.0180 0.0163 -0.0054 -0.4750 0.6642
|
||
13 B :dzz 0.0007 0.0009 0.0065 -0.0122 -0.0307 -0.4043 0.6516
|
||
14 B :fxxz -0.0001 0.0006 0.0041 -0.0071 -0.0020 0.0529 0.0570
|
||
15 B :fyyz -0.0001 0.0006 0.0041 -0.0071 -0.0020 0.0529 0.0570
|
||
16 B :fzzz -0.0002 0.0022 0.0140 -0.0149 -0.0067 0.0570 0.0508
|
||
17 F :s 0.9941 -0.0048 -0.0156 0.0085 -0.0025 -0.0143 0.0051
|
||
18 F :s -0.0179 0.0071 0.9040 0.2770 -0.1453 -0.2215 -0.0651
|
||
19 F :s 0.0081 -0.0053 -0.0148 0.0154 0.0085 0.0678 0.0329
|
||
20 F :s -0.0061 0.0061 -0.2455 0.3107 -0.0216 -0.6009 0.1576
|
||
21 F :pz -0.0033 -0.0237 -0.2524 0.9946 0.0973 -0.1301 0.0657
|
||
22 F :pz 0.0021 0.0253 0.0928 -0.1140 -0.0317 -0.0057 -0.0994
|
||
23 F :pz 0.0026 0.0058 0.1034 -0.1604 -0.0335 -0.1137 -0.2783
|
||
27 F :dxx 0.0031 -0.0043 -0.0082 0.0137 0.0090 0.0415 0.0232
|
||
28 F :dyy 0.0031 -0.0043 -0.0082 0.0137 0.0090 0.0415 0.0232
|
||
29 F :dzz 0.0028 -0.0038 0.0042 -0.0011 0.0019 0.0816 0.0490
|
||
32 F :fzzz 0.0000 -0.0021 -0.0087 0.0100 0.0032 -0.0041 0.0028
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 B :s -0.0000 0.1121 -0.0857 0.1767 -0.3321 0.1810 0.0000
|
||
2 B :s -0.0000 0.6752 -0.9023 0.9887 -1.8372 0.7686 -0.0000
|
||
3 B :s 0.0000 -0.8183 2.1120 0.5749 0.4291 -1.7606 -0.0000
|
||
4 B :s 0.0000 1.3571 -3.6208 -1.2908 -1.2305 0.8733 0.0000
|
||
5 B :pz 0.0000 0.2829 0.0855 0.6330 1.5535 1.8311 -0.0000
|
||
6 B :pz -0.0000 -2.2376 3.3181 -1.1140 -4.8528 -5.0410 0.0000
|
||
7 B :pz -0.0000 0.5832 -0.1663 -1.0553 0.0935 -0.0744 0.0000
|
||
8 B :dxx 0.0229 -0.0547 0.2430 0.0874 0.1281 0.1025 -0.1974
|
||
9 B :dyy -0.0229 -0.0547 0.2430 0.0874 0.1281 0.1025 0.1974
|
||
10 B :dzz 0.0000 -0.1184 0.3601 -0.0382 -0.0258 -0.5932 -0.0000
|
||
11 B :dxx -0.5087 -0.6998 0.9898 0.2248 0.8332 -0.5811 0.1702
|
||
12 B :dyy 0.5087 -0.6998 0.9898 0.2248 0.8332 -0.5811 -0.1702
|
||
13 B :dzz -0.0000 0.0094 2.3478 -0.6753 0.0072 -0.3000 0.0000
|
||
14 B :fxxz -0.0216 0.1524 -0.1539 0.1111 0.3636 0.4542 -0.3586
|
||
15 B :fyyz 0.0216 0.1524 -0.1539 0.1111 0.3636 0.4542 0.3586
|
||
16 B :fzzz -0.0000 0.1953 -0.0733 -0.0004 0.3003 0.4381 0.0000
|
||
17 F :s 0.0000 0.0189 -0.0118 0.0832 0.1035 -0.0226 -0.0000
|
||
18 F :s 0.0000 0.1917 -0.2474 -0.0137 0.5543 -0.3710 -0.0000
|
||
19 F :s 0.0000 -0.0549 -0.0484 -0.3506 0.3989 -0.1987 -0.0000
|
||
20 F :s 0.0000 0.2506 -3.7979 2.2927 -0.4906 2.7703 0.0000
|
||
21 F :pz -0.0000 -0.1606 -0.1940 -0.0862 0.0745 0.6456 0.0000
|
||
22 F :pz 0.0000 -0.3049 0.2493 -0.8909 -0.7374 -0.6349 -0.0000
|
||
23 F :pz 0.0000 -0.0547 0.2383 2.3515 0.8057 -1.0550 -0.0000
|
||
24 F :dxx -0.0053 -0.0072 -0.0042 -0.0473 0.0233 -0.0140 -0.0118
|
||
25 F :dyy 0.0053 -0.0072 -0.0042 -0.0473 0.0233 -0.0140 0.0118
|
||
26 F :dzz -0.0000 -0.0045 -0.0080 -0.0223 0.0395 -0.0221 0.0000
|
||
27 F :dxx -0.0095 -0.0696 -0.0019 -0.2411 0.2740 -0.2495 -0.1527
|
||
28 F :dyy 0.0095 -0.0696 -0.0019 -0.2411 0.2740 -0.2495 0.1527
|
||
29 F :dzz 0.0000 0.0684 -0.0897 -0.2808 0.4498 0.1461 -0.0000
|
||
30 F :fxxz 0.0016 0.0157 -0.0015 0.0530 0.0374 0.0216 -0.0083
|
||
31 F :fyyz -0.0016 0.0157 -0.0015 0.0530 0.0374 0.0216 0.0083
|
||
32 F :fzzz -0.0000 0.0056 -0.0033 0.0561 0.0209 0.0110 0.0000
|
||
|
||
Orbital 15
|
||
1 B :s -0.2790
|
||
2 B :s -0.1557
|
||
3 B :s 4.6381
|
||
4 B :s -3.1645
|
||
5 B :pz -0.1681
|
||
6 B :pz 6.4207
|
||
7 B :pz -0.0102
|
||
8 B :dxx 0.6123
|
||
9 B :dyy 0.6123
|
||
10 B :dzz 0.8038
|
||
11 B :dxx 1.1211
|
||
12 B :dyy 1.1211
|
||
13 B :dzz 2.5934
|
||
14 B :fxxz -0.2711
|
||
15 B :fyyz -0.2711
|
||
16 B :fzzz -0.0169
|
||
17 F :s 0.1461
|
||
18 F :s 0.7105
|
||
19 F :s 0.6798
|
||
20 F :s -12.7449
|
||
21 F :pz 0.1141
|
||
22 F :pz 0.7469
|
||
23 F :pz 1.7870
|
||
24 F :dxx 0.0391
|
||
25 F :dyy 0.0391
|
||
26 F :dzz 0.0538
|
||
27 F :dxx 0.5089
|
||
28 F :dyy 0.5089
|
||
29 F :dzz 0.5890
|
||
30 F :fxxz -0.0160
|
||
31 F :fyyz -0.0160
|
||
32 F :fzzz -0.0218
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :px -0.4616 -0.4883 0.3560 -0.1766 -1.5568 -3.9463 0.0000
|
||
2 B :px 0.1989 0.6235 1.8621 1.9147 1.3777 7.2788 -0.0000
|
||
3 B :px 0.1478 -0.9739 -1.0539 -0.1135 -0.2557 0.7027 -0.0000
|
||
4 B :dxz -0.0498 0.0277 0.0588 0.0074 -0.1717 0.3434 -0.0000
|
||
5 B :dxz -0.0065 -0.0239 -0.1872 1.7202 -1.0454 0.8360 -0.0000
|
||
6 B :fxxx -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 0.2040
|
||
7 B :fxyy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 -0.6120
|
||
8 B :fxzz -0.0138 -0.0434 -0.1086 0.0262 -0.2688 -0.2543 -0.0000
|
||
9 F :px -0.9172 0.3059 -0.2471 -0.3106 -0.1495 0.3268 0.0000
|
||
10 F :px 0.0155 -0.0704 -0.0109 -0.3027 -0.8891 0.1456 -0.0000
|
||
11 F :px 0.0569 0.1599 -0.2797 -1.2518 2.6348 -2.1928 0.0000
|
||
12 F :dxz 0.0118 0.0005 -0.0126 -0.0126 0.0292 -0.0136 -0.0000
|
||
13 F :dxz 0.0273 0.0087 0.0045 0.0848 -0.0189 0.3400 -0.0000
|
||
14 F :fxxx -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 0.0010
|
||
15 F :fxyy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 -0.0030
|
||
16 F :fxzz -0.0082 0.0050 -0.0060 0.0138 0.0590 -0.0473 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 B :px -0.6205 0.0567 -0.1138 2.2244
|
||
2 B :px 0.2980 -3.8385 4.1079 -0.4367
|
||
3 B :px -0.0209 0.4100 -0.5233 -0.5447
|
||
4 B :dxz 0.6573 -0.6267 -0.5017 1.3234
|
||
5 B :dxz -1.1894 -0.5072 0.0008 0.6725
|
||
6 B :fxxx -0.0242 0.6646 -0.5773 -0.0150
|
||
7 B :fxyy -0.0242 0.6646 -0.5773 -0.0150
|
||
8 B :fxzz -0.6472 -0.2879 -1.1144 0.5918
|
||
9 F :px -0.3762 -0.1293 0.1906 -1.7035
|
||
10 F :px 0.4465 1.3826 0.7321 1.7343
|
||
11 F :px 1.5673 0.7902 -0.1233 -1.6275
|
||
12 F :dxz -0.0068 0.0379 0.0122 -0.0089
|
||
13 F :dxz -0.4003 -0.0151 0.1684 1.4815
|
||
14 F :fxxx -0.0225 -0.0681 -0.0224 -0.1626
|
||
15 F :fxyy -0.0225 -0.0681 -0.0224 -0.1626
|
||
16 F :fxzz -0.0279 -0.0389 -0.0095 -0.1907
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 B :py -0.4616 -0.4883 0.3560 -0.1766 -1.5568 -3.9463 0.0000
|
||
2 B :py 0.1989 0.6235 1.8621 1.9147 1.3777 7.2788 -0.0000
|
||
3 B :py 0.1478 -0.9739 -1.0539 -0.1135 -0.2557 0.7027 -0.0000
|
||
4 B :dyz -0.0498 0.0277 0.0588 0.0074 -0.1717 0.3434 -0.0000
|
||
5 B :dyz -0.0065 -0.0239 -0.1872 1.7202 -1.0454 0.8360 -0.0000
|
||
6 B :fxxy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 -0.6120
|
||
7 B :fyyy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 0.2040
|
||
8 B :fyzz -0.0138 -0.0434 -0.1086 0.0262 -0.2688 -0.2543 -0.0000
|
||
9 F :py -0.9172 0.3059 -0.2471 -0.3106 -0.1495 0.3268 0.0000
|
||
10 F :py 0.0155 -0.0704 -0.0109 -0.3027 -0.8891 0.1456 -0.0000
|
||
11 F :py 0.0569 0.1599 -0.2797 -1.2518 2.6348 -2.1928 0.0000
|
||
12 F :dyz 0.0118 0.0005 -0.0126 -0.0126 0.0292 -0.0136 -0.0000
|
||
13 F :dyz 0.0273 0.0087 0.0045 0.0848 -0.0189 0.3400 -0.0000
|
||
14 F :fxxy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 -0.0030
|
||
15 F :fyyy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 0.0010
|
||
16 F :fyzz -0.0082 0.0050 -0.0060 0.0138 0.0590 -0.0473 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 B :py -0.6205 0.0567 -0.1138 2.2244
|
||
2 B :py 0.2980 -3.8385 4.1079 -0.4367
|
||
3 B :py -0.0209 0.4100 -0.5233 -0.5447
|
||
4 B :dyz 0.6573 -0.6267 -0.5017 1.3234
|
||
5 B :dyz -1.1894 -0.5072 0.0008 0.6725
|
||
6 B :fxxy -0.0242 0.6646 -0.5773 -0.0150
|
||
7 B :fyyy -0.0242 0.6646 -0.5773 -0.0150
|
||
8 B :fyzz -0.6472 -0.2879 -1.1144 0.5918
|
||
9 F :py -0.3762 -0.1293 0.1906 -1.7035
|
||
10 F :py 0.4465 1.3826 0.7321 1.7343
|
||
11 F :py 1.5673 0.7902 -0.1233 -1.6275
|
||
12 F :dyz -0.0068 0.0379 0.0122 -0.0089
|
||
13 F :dyz -0.4003 -0.0151 0.1684 1.4815
|
||
14 F :fxxy -0.0225 -0.0681 -0.0224 -0.1626
|
||
15 F :fyyy -0.0225 -0.0681 -0.0224 -0.1626
|
||
16 F :fyzz -0.0279 -0.0389 -0.0095 -0.1907
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 B :dxy -0.0459 0.3949 1.0402 0.5573 0.2835 0.1831
|
||
2 B :dxy 1.0173 -0.3404 -0.5556 0.0424 -0.0783 0.0737
|
||
3 B :fxyz 0.0432 0.7172 -0.4950 0.8664 0.2211 0.2755
|
||
4 F :dxy 0.0106 0.0236 -0.0032 0.0124 -0.2389 1.1665
|
||
5 F :dxy 0.0189 0.3053 0.1251 -1.2621 -0.0773 -0.8302
|
||
6 F :fxyz -0.0032 0.0166 -0.0169 0.0013 1.0150 0.2751
|
||
|
||
Total CPU time used in SIRIUS : 0.43 seconds
|
||
Total wall time used in SIRIUS : 0.09 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:41:03 2019
|
||
Host name : nazare022.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 165
|
||
Number of t2 amplitudes : 27297
|
||
Total number of amplitudes in ccsd : 27462
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -124.1847933180724084
|
||
Iter. 1: Coupled cluster CC2 energy : -124.1847253088351266
|
||
Iter. 2: Coupled cluster CC2 energy : -124.1869275215067887
|
||
Iter. 3: Coupled cluster CC2 energy : -124.1872851165518625
|
||
Iter. 4: Coupled cluster CC2 energy : -124.1872124027200499
|
||
Iter. 5: Coupled cluster CC2 energy : -124.1872097718099468
|
||
Iter. 6: Coupled cluster CC2 energy : -124.1872132851658819
|
||
Iter. 7: Coupled cluster CC2 energy : -124.1872130506682481
|
||
Iter. 8: Coupled cluster CC2 energy : -124.1872129496127712
|
||
Iter. 9: Coupled cluster CC2 energy : -124.1872129544799037
|
||
|
||
CC2 energy converged to within 0.10D-07 is -124.187212954480
|
||
Final 2-norm of the CC vector function: 5.24755622D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -123.8418027462
|
||
|
||
Total MP2 energy: -124.1847933181
|
||
|
||
Total CC2 energy: -124.1872129545
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 27462
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.109
|
||
Start vector guessed from diagonal
|
||
... selected element no.110
|
||
Start vector guessed from diagonal
|
||
... selected element no.111
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3159953837 8.5986717937
|
||
2 0.3972502809 10.8097300215
|
||
3 0.6040132396 16.4360363318
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.871217570805584
|
||
@@ 1 2 -123.789962673565327
|
||
@@ 1 3 -123.583199714838713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3850 %
|
||
|
||
Double Excitation Contribution : 2.6150 %
|
||
|
||
||T1||/||T2|| : 6.1026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.975210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.076209 |
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.067897 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.044371 |
|
||
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.036503 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.040388 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.040388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.197368
|
||
|
||
Printed all double excitations greater than 0.032342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8097 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0411 %
|
||
|
||
Double Excitation Contribution : 1.9589 %
|
||
|
||
||T1||/||T2|| : 7.0745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 110 | | 0.977626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.037385 |
|
||
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.085936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.198031
|
||
|
||
Printed all double excitations greater than 0.027992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1561 %
|
||
|
||
Double Excitation Contribution : 3.8439 %
|
||
|
||
||T1||/||T2|| : 5.0015
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 111 | | 0.979526 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.060297 |
|
||
| 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | 0.042205 |
|
||
| 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | 0.071815 |
|
||
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.070273 |
|
||
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.062946 |
|
||
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.070273 |
|
||
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.062946 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.196118
|
||
|
||
Printed all double excitations greater than 0.039212
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54759
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.109
|
||
Start vector guessed from diagonal
|
||
... selected element no.110
|
||
Start vector guessed from diagonal
|
||
... selected element no.111
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2865907530 7.7985310917
|
||
2 0.3401273776 9.2553367532
|
||
3 0.5727722799 15.5859265740
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.900622201451725
|
||
@@ 1 2 -123.847085576844378
|
||
@@ 1 3 -123.614440674549499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7985 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4732 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1039 % / 0.4229 %
|
||
|
||
||T1||/||T2|| : 13.7414
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.964269 |
|
||
| 1 1 | 4 5 | 112 | | -0.203450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.030497 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.027701 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.018382 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.018382 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199473
|
||
|
||
|
||
Printed all double excitations greater than 0.014516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2553 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0418 % / 0.2641 %
|
||
|
||
||T1||/||T2|| : 18.0554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 110 | | 0.976535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026384 |
|
||
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.013659 |
|
||
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.014316 |
|
||
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.016915 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9772
|
||
|
||
|
||
Printed all single excitations greater than 0.199694
|
||
|
||
|
||
Printed all double excitations greater than 0.011060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0877 % / 0.3924 %
|
||
|
||
||T1||/||T2|| : 14.3969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 112 | | 0.965934 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.015983 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.032121 |
|
||
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.023179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.199519
|
||
|
||
|
||
Printed all double excitations greater than 0.013858
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24408
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2797646656 7.6127838032
|
||
2 0.4446638753 12.0999195546
|
||
3 0.7274656719 19.7953478966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -123.907448288908853
|
||
@@ 2 2 -123.742549079195697
|
||
@@ 2 3 -123.459747282617613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0002 %
|
||
|
||
Double Excitation Contribution : 2.9998 %
|
||
|
||
||T1||/||T2|| : 5.6865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.970120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.070958 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072200 |
|
||
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.040255 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063161 |
|
||
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.040255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
Printed all double excitations greater than 0.034640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4076 %
|
||
|
||
Double Excitation Contribution : 2.5924 %
|
||
|
||
||T1||/||T2|| : 6.1298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 62 | | 0.964773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.059007 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.085009 |
|
||
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.036236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.197391
|
||
|
||
Printed all double excitations greater than 0.032202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1111 %
|
||
|
||
Double Excitation Contribution : 4.8889 %
|
||
|
||
||T1||/||T2|| : 4.4107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 46 | | -0.890633 |
|
||
| 2 1 | 2 4 | 47 | | 0.345571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071653 |
|
||
| 2 1 1 1 | 2 17 1 3 | 2 71 | 7562 | -0.051249 |
|
||
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.046556 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.062818 |
|
||
| 2 1 1 1 | 2 17 2 3 | 17 71 | 7577 | -0.047476 |
|
||
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.044802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.195050
|
||
|
||
Printed all double excitations greater than 0.044222
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 48708
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1893393330 5.1521853367
|
||
2 0.3977662897 10.8237713357
|
||
3 0.7114112413 19.3584846170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -123.997873621465700
|
||
@@ 2 2 -123.789446664745853
|
||
@@ 2 3 -123.475801713227284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0561 % / 0.2525 %
|
||
|
||
||T1||/||T2|| : 17.9737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.879872 |
|
||
| 2 1 | 2 5 | 62 | | -0.467770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016130 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020249 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.012896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199691
|
||
|
||
|
||
Printed all double excitations greater than 0.011110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0712 % / 0.3894 %
|
||
|
||
||T1||/||T2|| : 14.7002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.461672 |
|
||
| 2 1 | 2 5 | 62 | | 0.876827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018432 |
|
||
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023131 |
|
||
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.022753 |
|
||
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018103 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.015010 |
|
||
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.014833 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199539
|
||
|
||
|
||
Printed all double excitations greater than 0.013574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5472 % / 1.1236 %
|
||
|
||
||T1||/||T2|| : 7.6716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 46 | | -0.869496 |
|
||
| 2 1 | 2 4 | 47 | | 0.397036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027583 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.026204 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025852
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24408
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2797646656 7.6127838032
|
||
2 0.4446638753 12.0999195546
|
||
3 0.7274656719 19.7953478966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -123.907448288908867
|
||
@@ 3 2 -123.742549079195683
|
||
@@ 3 3 -123.459747282617599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6128 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0002 %
|
||
|
||
Double Excitation Contribution : 2.9998 %
|
||
|
||
||T1||/||T2|| : 5.6865
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.970120 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.070958 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072200 |
|
||
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.040255 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063161 |
|
||
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.040255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
Printed all double excitations greater than 0.034640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0999 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4076 %
|
||
|
||
Double Excitation Contribution : 2.5924 %
|
||
|
||
||T1||/||T2|| : 6.1298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 62 | | 0.964773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.059007 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.085009 |
|
||
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.036236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.197391
|
||
|
||
Printed all double excitations greater than 0.032202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1111 %
|
||
|
||
Double Excitation Contribution : 4.8889 %
|
||
|
||
||T1||/||T2|| : 4.4107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 46 | | -0.890633 |
|
||
| 3 1 | 2 4 | 47 | | 0.345571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.062818 |
|
||
| 3 1 1 1 | 2 17 1 3 | 2 71 | 7562 | -0.047476 |
|
||
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.044802 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071653 |
|
||
| 3 1 1 1 | 2 17 2 3 | 17 71 | 7577 | -0.051249 |
|
||
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.046556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
Printed all single excitations greater than 0.195050
|
||
|
||
Printed all double excitations greater than 0.044222
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 48708
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 62
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1893393330 5.1521853367
|
||
2 0.3977662897 10.8237713357
|
||
3 0.7114112413 19.3584846170
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -123.997873621465700
|
||
@@ 3 2 -123.789446664745839
|
||
@@ 3 3 -123.475801713227284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1522 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0561 % / 0.2525 %
|
||
|
||
||T1||/||T2|| : 17.9737
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.879872 |
|
||
| 3 1 | 2 5 | 62 | | -0.467770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016130 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020249 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.012896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
|
||
Printed all single excitations greater than 0.199691
|
||
|
||
|
||
Printed all double excitations greater than 0.011110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8238 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5394 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0712 % / 0.3894 %
|
||
|
||
||T1||/||T2|| : 14.7002
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.461672 |
|
||
| 3 1 | 2 5 | 62 | | 0.876827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018432 |
|
||
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.014833 |
|
||
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023131 |
|
||
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.022753 |
|
||
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018103 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.015010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.199539
|
||
|
||
|
||
Printed all double excitations greater than 0.013574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3585 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5472 % / 1.1236 %
|
||
|
||
||T1||/||T2|| : 7.6716
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 46 | | -0.869496 |
|
||
| 3 1 | 2 4 | 47 | | 0.397036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030078 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027583 |
|
||
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.026204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
|
||
Printed all single excitations greater than 0.198322
|
||
|
||
|
||
Printed all double excitations greater than 0.025852
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21624
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6040135716 16.4360453636
|
||
2 0.6937275749 18.8772875766
|
||
3 0.6951966880 18.9172641782
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.583199382924803
|
||
@@ 4 2 -123.493485379618193
|
||
@@ 4 3 -123.492016266498098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.4360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0626 %
|
||
|
||
Double Excitation Contribution : 4.9374 %
|
||
|
||
||T1||/||T2|| : 4.3879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 25 | | 0.973941 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.139728 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.062593 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.062592 |
|
||
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.053171 |
|
||
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.059941 |
|
||
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.071414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9937
|
||
|
||
Printed all single excitations greater than 0.195000
|
||
|
||
Printed all double excitations greater than 0.044440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9697 %
|
||
|
||
Double Excitation Contribution : 4.0303 %
|
||
|
||
||T1||/||T2|| : 4.8798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.626662 |
|
||
| 2 3 | 2 1 | 47 | | 0.278681 |
|
||
| 3 2 | 1 1 | 31 | | 0.626540 |
|
||
| 3 2 | 2 1 | 32 | | -0.278631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.041843 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.041851 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.041852 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.041842 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.195928
|
||
|
||
Printed all double excitations greater than 0.040151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4442 %
|
||
|
||
Double Excitation Contribution : 4.5558 %
|
||
|
||
||T1||/||T2|| : 4.5771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.629152 |
|
||
| 2 3 | 2 1 | 47 | | -0.269661 |
|
||
| 3 2 | 1 1 | 31 | | 0.629153 |
|
||
| 3 2 | 2 1 | 32 | | -0.269664 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.047147 |
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.043533 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.043534 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.048619 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.048618 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9736
|
||
|
||
Printed all single excitations greater than 0.195391
|
||
|
||
Printed all double excitations greater than 0.042689
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 43188
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5786689153 15.7463821853
|
||
2 0.6795216560 18.4907248600
|
||
3 0.6925261406 18.8445948875
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.608544039152335
|
||
@@ 4 2 -123.507691298494819
|
||
@@ 4 3 -123.494686813871240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6331 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0648 % / 0.3021 %
|
||
|
||
||T1||/||T2|| : 16.4793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 25 | | 0.983497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020854 |
|
||
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021370 |
|
||
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.019288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199633
|
||
|
||
|
||
Printed all double excitations greater than 0.012114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7354 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3411 % / 0.9235 %
|
||
|
||
||T1||/||T2|| : 8.8359
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.615366 |
|
||
| 2 3 | 2 1 | 47 | | -0.296428 |
|
||
| 3 2 | 1 1 | 31 | | 0.615358 |
|
||
| 3 2 | 2 1 | 32 | | -0.296427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.007407 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.007416 |
|
||
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.006615 |
|
||
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006394 |
|
||
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.006131 |
|
||
| 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | 0.005286 |
|
||
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005712 |
|
||
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.011505 |
|
||
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008724 |
|
||
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.011506 |
|
||
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008724 |
|
||
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005712 |
|
||
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.006614 |
|
||
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.006131 |
|
||
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.006394 |
|
||
| 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | 0.005286 |
|
||
| 4 1 1 1 | 4 3 5 4 | 28 84 | (+) 16672 | 0.004718 |
|
||
| 4 1 1 1 | 6 4 1 4 | 6 85 | (+) 16710 | -0.004616 |
|
||
| 4 1 1 1 | 6 4 1 4 | 6 85 | (-) 16710 | 0.005302 |
|
||
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.007021 |
|
||
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.004846 |
|
||
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.008151 |
|
||
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.009558 |
|
||
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.004768 |
|
||
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.005604 |
|
||
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.010404 |
|
||
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.007090 |
|
||
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006027 |
|
||
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.009363 |
|
||
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.005093 |
|
||
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.005157 |
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.017083 |
|
||
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.005101 |
|
||
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.011708 |
|
||
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.012324 |
|
||
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.012358 |
|
||
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011160 |
|
||
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.011346 |
|
||
| 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.006995 |
|
||
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.006656 |
|
||
| 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | 0.004967 |
|
||
| 4 1 1 1 | 4 5 2 4 | 10 86 | (-) 16774 | -0.004612 |
|
||
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.006853 |
|
||
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007248 |
|
||
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.006810 |
|
||
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | 0.008104 |
|
||
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.005668 |
|
||
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.008075 |
|
||
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.008673 |
|
||
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.006651 |
|
||
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.007534 |
|
||
| 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | -0.005709 |
|
||
| 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | 0.005825 |
|
||
| 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | -0.008423 |
|
||
| 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | 0.009787 |
|
||
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | 0.007217 |
|
||
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.007125 |
|
||
| 4 1 1 1 | 3 18 4 5 | 21 126 | (+) 19185 | -0.004616 |
|
||
| 4 1 1 1 | 3 18 4 5 | 21 126 | (-) 19185 | 0.005302 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.017083 |
|
||
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.011708 |
|
||
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.012358 |
|
||
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.011346 |
|
||
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.006656 |
|
||
| 4 1 1 1 | 4 19 2 5 | 10 127 | (-) 19234 | -0.004613 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.019561 |
|
||
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.013094 |
|
||
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.013730 |
|
||
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.013263 |
|
||
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.008234 |
|
||
| 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | -0.005319 |
|
||
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.006853 |
|
||
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007247 |
|
||
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.006810 |
|
||
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | 0.008104 |
|
||
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.005668 |
|
||
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.006629 |
|
||
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.007669 |
|
||
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.005139 |
|
||
| 4 1 1 1 | 5 22 1 5 | 5 130 | (-) 19409 | -0.004671 |
|
||
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011160 |
|
||
| 3 1 2 1 | 1 3 1 4 | 31 84 | (+) 16675 | 0.004506 |
|
||
| 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | -0.005055 |
|
||
| 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | 0.006033 |
|
||
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.006629 |
|
||
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.007669 |
|
||
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.005139 |
|
||
| 3 1 2 1 | 5 7 1 4 | 35 88 | (-) 16919 | -0.004671 |
|
||
| 3 1 2 1 | 13 17 1 5 | 43 125 | (+) 19147 | 0.004718 |
|
||
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.007022 |
|
||
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.004846 |
|
||
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.008151 |
|
||
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.009558 |
|
||
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004768 |
|
||
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.005604 |
|
||
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.010403 |
|
||
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.007090 |
|
||
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006027 |
|
||
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.009363 |
|
||
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.005093 |
|
||
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.005157 |
|
||
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.012324 |
|
||
| 3 1 2 1 | 2 24 1 5 | 32 132 | (+) 19556 | 0.004939 |
|
||
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.008075 |
|
||
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.008673 |
|
||
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.006650 |
|
||
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.007534 |
|
||
| 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | -0.005709 |
|
||
| 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | 0.005825 |
|
||
| 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | -0.008423 |
|
||
| 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | 0.009787 |
|
||
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | 0.007217 |
|
||
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.007126 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.019562 |
|
||
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.013093 |
|
||
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.013730 |
|
||
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.013263 |
|
||
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.008234 |
|
||
| 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | -0.005319 |
|
||
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.005720 |
|
||
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.008103 |
|
||
| 2 1 3 1 | 3 7 1 4 | 48 88 | (+) 16932 | -0.004939 |
|
||
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.004594 |
|
||
| 2 1 3 1 | 1 17 1 5 | 46 125 | (+) 19150 | 0.004506 |
|
||
| 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | -0.005055 |
|
||
| 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | 0.006033 |
|
||
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.005101 |
|
||
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.005720 |
|
||
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.008103 |
|
||
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.004594 |
|
||
| 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | 0.006995 |
|
||
| 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | -0.004967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
|
||
Printed all single excitations greater than 0.198731
|
||
|
||
|
||
Printed all double excitations greater than 0.004498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8446 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4827 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3846 % / 1.1328 %
|
||
|
||
||T1||/||T2|| : 8.0564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.634817 |
|
||
| 2 3 | 2 1 | 47 | | 0.281939 |
|
||
| 3 2 | 1 1 | 31 | | 0.634807 |
|
||
| 3 2 | 2 1 | 32 | | -0.281938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.026545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024636
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 165
|
||
Number of t2 amplitudes : 27297
|
||
Total number of amplitudes in ccsd : 27462
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.1872129544799037
|
||
Iter. 1: Coupled cluster CCSD energy : -124.1916800382927448
|
||
Iter. 2: Coupled cluster CCSD energy : -124.1978298406391445
|
||
Iter. 3: Coupled cluster CCSD energy : -124.1975615135656454
|
||
Iter. 4: Coupled cluster CCSD energy : -124.1974044358190099
|
||
Iter. 5: Coupled cluster CCSD energy : -124.1974263298304066
|
||
Iter. 6: Coupled cluster CCSD energy : -124.1974217905924434
|
||
Iter. 7: Coupled cluster CCSD energy : -124.1974223793227452
|
||
Iter. 8: Coupled cluster CCSD energy : -124.1974225219301076
|
||
Iter. 9: Coupled cluster CCSD energy : -124.1974225378447727
|
||
Iter. 10: Coupled cluster CCSD energy : -124.1974225247145682
|
||
Iter. 11: Coupled cluster CCSD energy : -124.1974225232207232
|
||
|
||
CCSD energy converged to within 0.10D-07 is -124.197422523221
|
||
Final 2-norm of the CC vector function: 3.49652125D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -123.8418027462
|
||
|
||
Total RSTAR energy: -124.1872129545
|
||
|
||
Total CCSD energy: -124.1974225232
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 27462
|
||
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 0.3156797366 8.5900826009
|
||
2 0.3929594804 10.6929713988
|
||
3 0.5324226815 14.4879581491
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.881742786584610
|
||
@@ 1 2 -123.804463042867880
|
||
@@ 1 3 -123.664999841694055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7174 %
|
||
|
||
Double Excitation Contribution : 4.2826 %
|
||
|
||
||T1||/||T2|| : 4.7276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.967414 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087345 |
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089660 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.079221 |
|
||
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.042690 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.050153 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.050153 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.195671
|
||
|
||
Printed all double excitations greater than 0.041389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6930 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7834 %
|
||
|
||
Double Excitation Contribution : 4.2166 %
|
||
|
||
||T1||/||T2|| : 4.7661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 110 | | 0.967082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.058752 |
|
||
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.121344 |
|
||
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.043110 |
|
||
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.044580 |
|
||
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.052803 |
|
||
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.044580 |
|
||
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.052803 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195738
|
||
|
||
Printed all double excitations greater than 0.041069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.2672 %
|
||
|
||
Double Excitation Contribution : 51.7328 %
|
||
|
||
||T1||/||T2|| : 0.9659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 111 | | 0.677662 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.297075 |
|
||
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.390679 |
|
||
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.297075 |
|
||
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.390679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
Printed all single excitations greater than 0.138949
|
||
|
||
Printed all double excitations greater than 0.143851
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54759
|
||
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 0.2885219083 7.8510804987
|
||
2 0.3431819483 9.3384558490
|
||
3 0.5737831349 15.6134333372
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.908900614959052
|
||
@@ 1 2 -123.854240574925257
|
||
@@ 1 3 -123.623639388310693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1151 % / 0.7439 %
|
||
|
||
||T1||/||T2|| : 10.7431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.965910 |
|
||
| 1 1 | 4 5 | 112 | | -0.199668 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040810 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.037491 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.023864 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.023864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0430 % / 0.5489 %
|
||
|
||
||T1||/||T2|| : 12.9597
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 110 | | 0.978382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037696 |
|
||
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024023 |
|
||
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018349 |
|
||
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023306 |
|
||
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.019315 |
|
||
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.019315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
|
||
Printed all single excitations greater than 0.199407
|
||
|
||
|
||
Printed all double excitations greater than 0.015387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1135 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0950 % / 0.7915 %
|
||
|
||
||T1||/||T2|| : 10.5738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 112 | | 0.966543 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.019950 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.047939 |
|
||
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.034822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.199112
|
||
|
||
|
||
Printed all double excitations greater than 0.018831
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24408
|
||
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 0.2775683376 7.5530186777
|
||
2 0.4415347857 12.0147726966
|
||
3 0.6720195718 18.2865827662
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -123.919854185667063
|
||
@@ 2 2 -123.755887737487555
|
||
@@ 2 3 -123.525402951371120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7494 %
|
||
|
||
Double Excitation Contribution : 5.2506 %
|
||
|
||
||T1||/||T2|| : 4.2480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.958716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093539 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.099167 |
|
||
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.048984 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.093708 |
|
||
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.048984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.194679
|
||
|
||
Printed all double excitations greater than 0.045828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9961 %
|
||
|
||
Double Excitation Contribution : 6.0039 %
|
||
|
||
||T1||/||T2|| : 3.9568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 62 | | 0.948136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072296 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.150589 |
|
||
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.064787 |
|
||
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.058278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.193903
|
||
|
||
Printed all double excitations greater than 0.049006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.9858 %
|
||
|
||
Double Excitation Contribution : 79.0142 %
|
||
|
||
||T1||/||T2|| : 0.5154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | 0.231330 |
|
||
| 2 1 | 3 5 | 63 | | 0.382455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.613109 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.185527 |
|
||
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.538631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.091621
|
||
|
||
Printed all double excitations greater than 0.177780
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 48708
|
||
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 0.1923956187 5.2353511003
|
||
2 0.3980549360 10.8316257996
|
||
3 0.6702381947 18.2381090277
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.005026904536507
|
||
@@ 2 2 -123.799367587242514
|
||
@@ 2 3 -123.527184328537317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0587 % / 0.4728 %
|
||
|
||
||T1||/||T2|| : 13.6798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.880329 |
|
||
| 2 1 | 2 5 | 62 | | -0.464545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024896 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.029398 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199468
|
||
|
||
|
||
Printed all double excitations greater than 0.014581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0808 % / 0.8336 %
|
||
|
||
||T1||/||T2|| : 10.4093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.455485 |
|
||
| 2 1 | 2 5 | 62 | | 0.877624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025260 |
|
||
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040171 |
|
||
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036807 |
|
||
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.031446 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022385 |
|
||
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.021123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199083
|
||
|
||
|
||
Printed all double excitations greater than 0.019125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3488 % / 69.6099 %
|
||
|
||
||T1||/||T2|| : 0.6553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | -0.500818 |
|
||
| 2 1 | 3 5 | 63 | | -0.149246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.618531 |
|
||
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.482363 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.185249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.109620
|
||
|
||
|
||
Printed all double excitations greater than 0.167283
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24408
|
||
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 0.2775683376 7.5530186777
|
||
2 0.4415347857 12.0147726966
|
||
3 0.6720195718 18.2865827662
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -123.919854185667063
|
||
@@ 3 2 -123.755887737487555
|
||
@@ 3 3 -123.525402951371120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7494 %
|
||
|
||
Double Excitation Contribution : 5.2506 %
|
||
|
||
||T1||/||T2|| : 4.2480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.958716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093539 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.099167 |
|
||
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048984 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.093708 |
|
||
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.048984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.194679
|
||
|
||
Printed all double excitations greater than 0.045828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9961 %
|
||
|
||
Double Excitation Contribution : 6.0039 %
|
||
|
||
||T1||/||T2|| : 3.9568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 62 | | 0.948136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072296 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.150589 |
|
||
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.064787 |
|
||
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.058278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.193903
|
||
|
||
Printed all double excitations greater than 0.049006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 20.9858 %
|
||
|
||
Double Excitation Contribution : 79.0142 %
|
||
|
||
||T1||/||T2|| : 0.5154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | 0.231330 |
|
||
| 3 1 | 3 5 | 63 | | 0.382455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.613109 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.185527 |
|
||
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.538631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
Printed all single excitations greater than 0.091621
|
||
|
||
Printed all double excitations greater than 0.177780
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 48708
|
||
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 0.1923956187 5.2353511003
|
||
2 0.3980549360 10.8316257996
|
||
3 0.6702381947 18.2381090277
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.005026904536521
|
||
@@ 3 2 -123.799367587242514
|
||
@@ 3 3 -123.527184328537317
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2354 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4685 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0587 % / 0.4728 %
|
||
|
||
||T1||/||T2|| : 13.6798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.880329 |
|
||
| 3 1 | 2 5 | 62 | | -0.464545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024896 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.029398 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9964
|
||
|
||
|
||
Printed all single excitations greater than 0.199468
|
||
|
||
|
||
Printed all double excitations greater than 0.014581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0808 % / 0.8336 %
|
||
|
||
||T1||/||T2|| : 10.4093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.455485 |
|
||
| 3 1 | 2 5 | 62 | | 0.877624 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025260 |
|
||
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.021123 |
|
||
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040171 |
|
||
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036807 |
|
||
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.031446 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
Printed all single excitations greater than 0.199083
|
||
|
||
|
||
Printed all double excitations greater than 0.019125
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2381 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.0413 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3488 % / 69.6099 %
|
||
|
||
||T1||/||T2|| : 0.6553
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | -0.500818 |
|
||
| 3 1 | 3 5 | 63 | | -0.149246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.618531 |
|
||
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.482363 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.185249 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.109620
|
||
|
||
|
||
Printed all double excitations greater than 0.167283
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21624
|
||
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 0.5324219716 14.4879388313
|
||
2 0.6558833974 17.8474951228
|
||
3 0.6907811117 18.7971102359
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.665000551611925
|
||
@@ 4 2 -123.541539125850008
|
||
@@ 4 3 -123.506641411505640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 40.4548 %
|
||
|
||
Double Excitation Contribution : 59.5452 %
|
||
|
||
||T1||/||T2|| : 0.8243
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 25 | | 0.620400 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.543955 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.357668 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.357668 |
|
||
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.165322 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.127208
|
||
|
||
Printed all double excitations greater than 0.154331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 67.2049 %
|
||
|
||
Double Excitation Contribution : 32.7951 %
|
||
|
||
||T1||/||T2|| : 1.4315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.257186 |
|
||
| 3 2 | 1 1 | 31 | | 0.257186 |
|
||
| 4 1 | 1 5 | 25 | | 0.719218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.425323 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.213397 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.213397 |
|
||
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.118910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9673
|
||
|
||
Printed all single excitations greater than 0.163957
|
||
|
||
Printed all double excitations greater than 0.114534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.7971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7273 %
|
||
|
||
Double Excitation Contribution : 14.2727 %
|
||
|
||
||T1||/||T2|| : 2.4508
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.594045 |
|
||
| 2 3 | 2 1 | 47 | | 0.257359 |
|
||
| 3 2 | 1 1 | 31 | | 0.594045 |
|
||
| 3 2 | 2 1 | 32 | | -0.257359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.219351 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.219351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
Printed all single excitations greater than 0.185178
|
||
|
||
Printed all double excitations greater than 0.075558
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 43188
|
||
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 0.5578028227 15.1785869217
|
||
2 0.5783318129 15.7372091617
|
||
3 0.6760757558 18.3969571465
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.639619700528200
|
||
@@ 4 2 -123.619090710317778
|
||
@@ 4 3 -123.521346767404779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 16.0282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3878 % / 83.5840 %
|
||
|
||
||T1||/||T2|| : 0.4369
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.253554 |
|
||
| 2 3 | 2 1 | 47 | | -0.121737 |
|
||
| 3 2 | 1 1 | 31 | | -0.253554 |
|
||
| 3 2 | 2 1 | 32 | | 0.121737 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.662756 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.418318 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.418318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
|
||
Printed all single excitations greater than 0.080071
|
||
|
||
|
||
Printed all double excitations greater than 0.183272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0873 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0808 % / 0.8319 %
|
||
|
||
||T1||/||T2|| : 10.4194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 25 | | 0.982807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.024263 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.024263 |
|
||
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.036039 |
|
||
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.037476 |
|
||
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035201 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199085
|
||
|
||
|
||
Printed all double excitations greater than 0.019107
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3970 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2201 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3319 % / 2.4480 %
|
||
|
||
||T1||/||T2|| : 5.9138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.611847 |
|
||
| 2 3 | 2 1 | 47 | | -0.296809 |
|
||
| 3 2 | 1 1 | 31 | | 0.611847 |
|
||
| 3 2 | 2 1 | 32 | | -0.296809 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.078817 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.078817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
|
||
Printed all single excitations greater than 0.197201
|
||
|
||
|
||
Printed all double excitations greater than 0.033346
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 165
|
||
Number of t2 amplitudes : 27297
|
||
Total number of amplitudes in ccsd : 27462
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -124.1974225232207232
|
||
Iter. 1: Coupled cluster CC3 energy : -124.2063464744361028
|
||
Iter. 2: Coupled cluster CC3 energy : -124.2063492542412462
|
||
Iter. 3: Coupled cluster CC3 energy : -124.2066626662520576
|
||
Iter. 4: Coupled cluster CC3 energy : -124.2067129339883280
|
||
Iter. 5: Coupled cluster CC3 energy : -124.2067027503010905
|
||
Iter. 6: Coupled cluster CC3 energy : -124.2067033841775725
|
||
Iter. 7: Coupled cluster CC3 energy : -124.2067035260212720
|
||
Iter. 8: Coupled cluster CC3 energy : -124.2067034501876179
|
||
Iter. 9: Coupled cluster CC3 energy : -124.2067034554878120
|
||
|
||
CC3 energy converged to within 0.10D-07 is -124.206703455488
|
||
Final 2-norm of the CC vector function: 3.43868370D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -123.8418027462
|
||
|
||
Total RSTAR energy: -124.1974225232
|
||
|
||
Total CC3 energy: -124.2067034555
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 27462
|
||
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= 0.532423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3126450616 8.5075048920
|
||
2 0.3911949775 10.6449568332
|
||
3 0.5052541053 13.7486635843
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.894058393906064
|
||
@@ 1 2 -123.815508478009335
|
||
@@ 1 3 -123.701449350138205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5075 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9691 %
|
||
|
||
Double Excitation Contribution : 5.0309 %
|
||
|
||
||T1||/||T2|| : 4.3448
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.963559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.098107 |
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.094189 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082687 |
|
||
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046522 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.058001 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.058001 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.194904
|
||
|
||
Printed all double excitations greater than 0.044860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6450 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2504 %
|
||
|
||
Double Excitation Contribution : 4.7496 %
|
||
|
||
||T1||/||T2|| : 4.4782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 110 | | 0.965081 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061517 |
|
||
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.125199 |
|
||
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044362 |
|
||
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.053111 |
|
||
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.057194 |
|
||
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.053111 |
|
||
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.057194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195193
|
||
|
||
Printed all double excitations greater than 0.043587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.2219 %
|
||
|
||
Double Excitation Contribution : 65.7781 %
|
||
|
||
||T1||/||T2|| : 0.7213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 111 | | 0.565474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.342965 |
|
||
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.438976 |
|
||
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.342965 |
|
||
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.438976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.116999
|
||
|
||
Printed all double excitations greater than 0.162207
|
||
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= 0.505254
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312697 8.508917
|
||
2 0.391221 10.645652
|
||
3 0.505478 13.754768
|
||
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= 0.505478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312697 8.508909
|
||
2 0.391220 10.645648
|
||
3 0.505477 13.754728
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.701226493056140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9761 %
|
||
|
||
Double Excitation Contribution : 5.0239 %
|
||
|
||
||T1||/||T2|| : 4.3480
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.963599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097988 |
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.094140 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082670 |
|
||
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046490 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.057942 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.057942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.194911
|
||
|
||
Printed all double excitations greater than 0.044828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2538 %
|
||
|
||
Double Excitation Contribution : 4.7462 %
|
||
|
||
||T1||/||T2|| : 4.4799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 110 | | 0.965090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061495 |
|
||
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.125164 |
|
||
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044358 |
|
||
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.053078 |
|
||
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.057176 |
|
||
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.053078 |
|
||
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.057176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195196
|
||
|
||
Printed all double excitations greater than 0.043572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3110 %
|
||
|
||
Double Excitation Contribution : 65.6890 %
|
||
|
||
||T1||/||T2|| : 0.7227
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 3 5 | 111 | | 0.566250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.342584 |
|
||
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.438758 |
|
||
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.342584 |
|
||
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.438758 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.117151
|
||
|
||
Printed all double excitations greater than 0.162098
|
||
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= 0.391220
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312901 8.514458
|
||
2 0.391325 10.648499
|
||
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= 0.391325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.312900 8.514455
|
||
2 0.391325 10.648497
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.815378382941688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0073 %
|
||
|
||
Double Excitation Contribution : 4.9927 %
|
||
|
||
||T1||/||T2|| : 4.3623
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.963768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097479 |
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.093925 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082543 |
|
||
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046344 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.057647 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.057647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.194943
|
||
|
||
Printed all double excitations greater than 0.044688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2717 %
|
||
|
||
Double Excitation Contribution : 4.7283 %
|
||
|
||
||T1||/||T2|| : 4.4888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 110 | | 0.965150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061369 |
|
||
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.125000 |
|
||
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044327 |
|
||
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.052882 |
|
||
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.057070 |
|
||
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.052882 |
|
||
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.057070 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.195214
|
||
|
||
Printed all double excitations greater than 0.043489
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.312900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313032 8.518045
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.313032
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.313032 8.518041
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -123.893671215405661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0270 %
|
||
|
||
Double Excitation Contribution : 4.9730 %
|
||
|
||
||T1||/||T2|| : 4.3713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.963871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097168 |
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.093790 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082465 |
|
||
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046253 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.057460 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.057460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.194964
|
||
|
||
Printed all double excitations greater than 0.044600
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54759
|
||
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= 0.573783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2858804101 7.7792016782
|
||
2 0.3430382965 9.3345468849
|
||
3 0.5723737615 15.5750823364
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -123.920823045354282
|
||
@@ 1 2 -123.863665158982073
|
||
@@ 1 3 -123.634329693967217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1396 % / 0.8705 %
|
||
|
||
||T1||/||T2|| : 9.8995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.966178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043565 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039363 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027583 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198987
|
||
|
||
|
||
Printed all double excitations greater than 0.020101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3345 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0518 % / 0.6252 %
|
||
|
||
||T1||/||T2|| : 12.1127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 110 | | 0.979832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040282 |
|
||
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024606 |
|
||
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019310 |
|
||
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023308 |
|
||
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.021428 |
|
||
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1128 % / 0.9424 %
|
||
|
||
||T1||/||T2|| : 9.6834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 112 | | 0.967630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022658 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.052047 |
|
||
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.036134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020545
|
||
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= 0.572374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.285882 7.779242
|
||
2 0.343039 9.334555
|
||
3 0.572375 15.575104
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -123.634328913867193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9899 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1396 % / 0.8705 %
|
||
|
||
||T1||/||T2|| : 9.8995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.966178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043565 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039363 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027583 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198987
|
||
|
||
|
||
Printed all double excitations greater than 0.020101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3230 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0518 % / 0.6252 %
|
||
|
||
||T1||/||T2|| : 12.1127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 110 | | 0.979832 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040283 |
|
||
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024606 |
|
||
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019310 |
|
||
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023308 |
|
||
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.021428 |
|
||
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199322
|
||
|
||
|
||
Printed all double excitations greater than 0.016456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1128 % / 0.9424 %
|
||
|
||
||T1||/||T2|| : 9.6834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 4 5 | 112 | | 0.967630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022658 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.052047 |
|
||
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.036134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020545
|
||
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= 0.343039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286260 7.789529
|
||
2 0.343157 9.337768
|
||
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= 0.343157
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286260 7.789526
|
||
2 0.343157 9.337767
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -123.863546825383736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0008 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1379 % / 0.8612 %
|
||
|
||
||T1||/||T2|| : 9.9541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.966165 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043306 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039222 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027325 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198998
|
||
|
||
|
||
Printed all double excitations greater than 0.019992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3378 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3288 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0511 % / 0.6200 %
|
||
|
||
||T1||/||T2|| : 12.1650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 110 | | 0.979705 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040072 |
|
||
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024572 |
|
||
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019242 |
|
||
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023305 |
|
||
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.021312 |
|
||
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199328
|
||
|
||
|
||
Printed all double excitations greater than 0.016385
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.286260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.286342 7.791772
|
||
|
||
Converged root to diff. -0.000083 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -123.920361076783877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0028 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1376 % / 0.8596 %
|
||
|
||
||T1||/||T2|| : 9.9638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.966166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043264 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039200 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027283 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027283 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.019972
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24408
|
||
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= 0.672020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2754067791 7.4941996804
|
||
2 0.4394188937 11.9571963448
|
||
3 0.6306069553 17.1596881456
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -123.931296676376178
|
||
@@ 2 2 -123.767284561818443
|
||
@@ 2 3 -123.576096500208877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0453 %
|
||
|
||
Double Excitation Contribution : 5.9547 %
|
||
|
||
||T1||/||T2|| : 3.9741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.955482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.104847 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103634 |
|
||
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.050978 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097718 |
|
||
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.193954
|
||
|
||
Printed all double excitations greater than 0.048804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8289 %
|
||
|
||
Double Excitation Contribution : 7.1711 %
|
||
|
||
||T1||/||T2|| : 3.5979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 62 | | 0.942761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085003 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.167040 |
|
||
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074916 |
|
||
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.192696
|
||
|
||
Printed all double excitations greater than 0.053558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.7717 %
|
||
|
||
Double Excitation Contribution : 89.2283 %
|
||
|
||
||T1||/||T2|| : 0.3474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | 0.166852 |
|
||
| 2 1 | 1 5 | 61 | | 0.074860 |
|
||
| 2 1 | 3 5 | 63 | | 0.268770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.680216 |
|
||
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.065640
|
||
|
||
Printed all double excitations greater than 0.188922
|
||
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= 0.630607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275472 7.495967
|
||
2 0.439485 11.958994
|
||
3 0.631224 17.176475
|
||
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= 0.631224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275471 7.495944
|
||
2 0.439484 11.958970
|
||
3 0.631215 17.176231
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.575488568480566
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0554 %
|
||
|
||
Double Excitation Contribution : 5.9446 %
|
||
|
||
||T1||/||T2|| : 3.9777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.955534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.104655 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103568 |
|
||
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.050948 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097667 |
|
||
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.193964
|
||
|
||
Printed all double excitations greater than 0.048763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8452 %
|
||
|
||
Double Excitation Contribution : 7.1548 %
|
||
|
||
||T1||/||T2|| : 3.6023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 62 | | 0.942846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084738 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.166817 |
|
||
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074847 |
|
||
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.192712
|
||
|
||
Printed all double excitations greater than 0.053497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.8574 %
|
||
|
||
Double Excitation Contribution : 89.1426 %
|
||
|
||
||T1||/||T2|| : 0.3490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | 0.167409 |
|
||
| 2 1 | 1 5 | 61 | | 0.074866 |
|
||
| 2 1 | 3 5 | 63 | | 0.269968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.679330 |
|
||
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.574023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
Printed all single excitations greater than 0.065901
|
||
|
||
Printed all double excitations greater than 0.188831
|
||
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= 0.439484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275748 7.503478
|
||
2 0.439765 11.966607
|
||
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= 0.439765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275747 7.503469
|
||
2 0.439764 11.966597
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.766939087024895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1002 %
|
||
|
||
Double Excitation Contribution : 5.8998 %
|
||
|
||
||T1||/||T2|| : 3.9937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.955768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.103867 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103305 |
|
||
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.050822 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097478 |
|
||
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.194010
|
||
|
||
Printed all double excitations greater than 0.048579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9209 %
|
||
|
||
Double Excitation Contribution : 7.0791 %
|
||
|
||
||T1||/||T2|| : 3.6230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 62 | | 0.943232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083633 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.165781 |
|
||
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074338 |
|
||
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.060921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.192791
|
||
|
||
Printed all double excitations greater than 0.053213
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275960 7.509252
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275960 7.509246
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -123.930743745127771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1329 %
|
||
|
||
Double Excitation Contribution : 5.8671 %
|
||
|
||
||T1||/||T2|| : 4.0055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.955945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.103284 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103127 |
|
||
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.050728 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097328 |
|
||
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194044
|
||
|
||
Printed all double excitations greater than 0.048444
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 48708
|
||
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= 0.670238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1920266632 5.2253113108
|
||
2 0.3968132116 10.7978367605
|
||
3 0.6266268938 17.0513851648
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -124.014676792291397
|
||
@@ 2 2 -123.809890243885107
|
||
@@ 2 3 -123.580076561639515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0676 % / 0.5434 %
|
||
|
||
||T1||/||T2|| : 12.7545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.881860 |
|
||
| 2 1 | 2 5 | 62 | | -0.460826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028003 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030667 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199388
|
||
|
||
|
||
Printed all double excitations greater than 0.015633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0979 % / 0.9573 %
|
||
|
||
||T1||/||T2|| : 9.6834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.452482 |
|
||
| 2 1 | 2 5 | 62 | | 0.878398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026397 |
|
||
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044604 |
|
||
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038217 |
|
||
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032930 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022737 |
|
||
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.024807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4070 % / 85.2644 %
|
||
|
||
||T1||/||T2|| : 0.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | -0.346504 |
|
||
| 2 1 | 2 5 | 62 | | -0.078129 |
|
||
| 2 1 | 3 5 | 63 | | -0.084978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.712643 |
|
||
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.526173 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.189248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.075706
|
||
|
||
|
||
Printed all double excitations greater than 0.185118
|
||
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= 0.626627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192071 5.226526
|
||
2 0.396862 10.799174
|
||
3 0.627311 17.070007
|
||
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= 0.627311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192071 5.226512
|
||
2 0.396862 10.799163
|
||
3 0.627302 17.069752
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -123.579401574830229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0675 % / 0.5425 %
|
||
|
||
||T1||/||T2|| : 12.7646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.881847 |
|
||
| 2 1 | 2 5 | 62 | | -0.460861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027953 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030652 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199389
|
||
|
||
|
||
Printed all double excitations greater than 0.015620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0976 % / 0.9557 %
|
||
|
||
||T1||/||T2|| : 9.6922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.452495 |
|
||
| 2 1 | 2 5 | 62 | | 0.878403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026372 |
|
||
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044549 |
|
||
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038200 |
|
||
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032915 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022732 |
|
||
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.024765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198944
|
||
|
||
|
||
Printed all double excitations greater than 0.020526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.4548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4057 % / 85.1396 %
|
||
|
||
||T1||/||T2|| : 0.4111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | -0.347961 |
|
||
| 2 1 | 2 5 | 62 | | -0.078242 |
|
||
| 2 1 | 3 5 | 63 | | -0.085812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.711552 |
|
||
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.526332 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.189426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.076039
|
||
|
||
|
||
Printed all double excitations greater than 0.184981
|
||
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= 0.396862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192288 5.232433
|
||
2 0.397104 10.805761
|
||
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= 0.397104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192288 5.232429
|
||
2 0.397104 10.805757
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -123.809599172977485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0670 % / 0.5379 %
|
||
|
||
||T1||/||T2|| : 12.8185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.881778 |
|
||
| 2 1 | 2 5 | 62 | | -0.461050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027734 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030547 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199394
|
||
|
||
|
||
Printed all double excitations greater than 0.015555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0964 % / 0.9468 %
|
||
|
||
||T1||/||T2|| : 9.7393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.452589 |
|
||
| 2 1 | 2 5 | 62 | | 0.878413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026231 |
|
||
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044294 |
|
||
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038109 |
|
||
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032848 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022668 |
|
||
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.024501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020428
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192460 5.237094
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192460 5.237091
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -124.014243878444006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0666 % / 0.5344 %
|
||
|
||
||T1||/||T2|| : 12.8605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.881761 |
|
||
| 2 1 | 2 5 | 62 | | -0.461129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027568 |
|
||
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030469 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199398
|
||
|
||
|
||
Printed all double excitations greater than 0.015505
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24408
|
||
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= 0.672020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2754067791 7.4941996804
|
||
2 0.4394188937 11.9571963448
|
||
3 0.6306069553 17.1596881456
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -123.931296676376178
|
||
@@ 3 2 -123.767284561818443
|
||
@@ 3 3 -123.576096500208877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0453 %
|
||
|
||
Double Excitation Contribution : 5.9547 %
|
||
|
||
||T1||/||T2|| : 3.9741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.955482 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.104847 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103634 |
|
||
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.050978 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097718 |
|
||
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.193954
|
||
|
||
Printed all double excitations greater than 0.048804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9572 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8289 %
|
||
|
||
Double Excitation Contribution : 7.1711 %
|
||
|
||
||T1||/||T2|| : 3.5979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 62 | | 0.942761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085003 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.167040 |
|
||
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074916 |
|
||
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.192696
|
||
|
||
Printed all double excitations greater than 0.053558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.7717 %
|
||
|
||
Double Excitation Contribution : 89.2283 %
|
||
|
||
||T1||/||T2|| : 0.3474
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | 0.166852 |
|
||
| 3 1 | 1 5 | 61 | | 0.074860 |
|
||
| 3 1 | 3 5 | 63 | | 0.268770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.680216 |
|
||
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.065640
|
||
|
||
Printed all double excitations greater than 0.188922
|
||
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= 0.630607
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275472 7.495967
|
||
2 0.439485 11.958994
|
||
3 0.631224 17.176475
|
||
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= 0.631224
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275471 7.495944
|
||
2 0.439484 11.958970
|
||
3 0.631215 17.176231
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.575488568480580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0554 %
|
||
|
||
Double Excitation Contribution : 5.9446 %
|
||
|
||
||T1||/||T2|| : 3.9777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.955534 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.104655 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103568 |
|
||
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.050948 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097667 |
|
||
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.193964
|
||
|
||
Printed all double excitations greater than 0.048763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8452 %
|
||
|
||
Double Excitation Contribution : 7.1548 %
|
||
|
||
||T1||/||T2|| : 3.6023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 62 | | 0.942846 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084738 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.166817 |
|
||
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074847 |
|
||
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061033 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.192712
|
||
|
||
Printed all double excitations greater than 0.053497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 10.8574 %
|
||
|
||
Double Excitation Contribution : 89.1426 %
|
||
|
||
||T1||/||T2|| : 0.3490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | 0.167409 |
|
||
| 3 1 | 1 5 | 61 | | 0.074866 |
|
||
| 3 1 | 3 5 | 63 | | 0.269968 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.679330 |
|
||
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.574023 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
Printed all single excitations greater than 0.065901
|
||
|
||
Printed all double excitations greater than 0.188831
|
||
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= 0.439484
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275748 7.503478
|
||
2 0.439765 11.966607
|
||
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= 0.439765
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275747 7.503469
|
||
2 0.439764 11.966597
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.766939087024909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1002 %
|
||
|
||
Double Excitation Contribution : 5.8998 %
|
||
|
||
||T1||/||T2|| : 3.9937
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.955768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.103867 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103305 |
|
||
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.050822 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097478 |
|
||
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
Printed all single excitations greater than 0.194010
|
||
|
||
Printed all double excitations greater than 0.048579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9666 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9209 %
|
||
|
||
Double Excitation Contribution : 7.0791 %
|
||
|
||
||T1||/||T2|| : 3.6230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 62 | | 0.943232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083633 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.165781 |
|
||
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074338 |
|
||
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.060921 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9661
|
||
|
||
Printed all single excitations greater than 0.192791
|
||
|
||
Printed all double excitations greater than 0.053213
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275747
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275960 7.509252
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.275960
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.275960 7.509246
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -123.930743745127771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1329 %
|
||
|
||
Double Excitation Contribution : 5.8671 %
|
||
|
||
||T1||/||T2|| : 4.0055
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.955945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.103284 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103127 |
|
||
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.050728 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097328 |
|
||
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050728 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.194044
|
||
|
||
Printed all double excitations greater than 0.048444
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 48708
|
||
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= 0.670238
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1920266632 5.2253113108
|
||
2 0.3968132116 10.7978367605
|
||
3 0.6266268938 17.0513851648
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -124.014676792291397
|
||
@@ 3 2 -123.809890243885107
|
||
@@ 3 3 -123.580076561639515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3890 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0676 % / 0.5434 %
|
||
|
||
||T1||/||T2|| : 12.7545
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.881860 |
|
||
| 3 1 | 2 5 | 62 | | -0.460826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028003 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030667 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.199388
|
||
|
||
|
||
Printed all double excitations greater than 0.015633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0979 % / 0.9573 %
|
||
|
||
||T1||/||T2|| : 9.6834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.452482 |
|
||
| 3 1 | 2 5 | 62 | | 0.878398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026397 |
|
||
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024807 |
|
||
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044604 |
|
||
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038217 |
|
||
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032930 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022737 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198942
|
||
|
||
|
||
Printed all double excitations greater than 0.020545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0514 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.3286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4070 % / 85.2644 %
|
||
|
||
||T1||/||T2|| : 0.4090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | -0.346504 |
|
||
| 3 1 | 2 5 | 62 | | -0.078129 |
|
||
| 3 1 | 3 5 | 63 | | -0.084978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.712643 |
|
||
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.526173 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.189248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
|
||
Printed all single excitations greater than 0.075706
|
||
|
||
|
||
Printed all double excitations greater than 0.185118
|
||
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= 0.626627
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192071 5.226526
|
||
2 0.396862 10.799174
|
||
3 0.627311 17.070007
|
||
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= 0.627311
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192071 5.226512
|
||
2 0.396862 10.799163
|
||
3 0.627302 17.069752
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -123.579401574830229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3900 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0675 % / 0.5425 %
|
||
|
||
||T1||/||T2|| : 12.7646
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.881847 |
|
||
| 3 1 | 2 5 | 62 | | -0.460861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027953 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030652 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199389
|
||
|
||
|
||
Printed all double excitations greater than 0.015620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.7992 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0976 % / 0.9557 %
|
||
|
||
||T1||/||T2|| : 9.6922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.452495 |
|
||
| 3 1 | 2 5 | 62 | | 0.878403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026372 |
|
||
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024765 |
|
||
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044549 |
|
||
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038200 |
|
||
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032915 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022732 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198944
|
||
|
||
|
||
Printed all double excitations greater than 0.020526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 14.4548 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4057 % / 85.1396 %
|
||
|
||
||T1||/||T2|| : 0.4111
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | -0.347961 |
|
||
| 3 1 | 2 5 | 62 | | -0.078242 |
|
||
| 3 1 | 3 5 | 63 | | -0.085812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.711552 |
|
||
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.526332 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.189426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.076039
|
||
|
||
|
||
Printed all double excitations greater than 0.184981
|
||
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= 0.396862
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192288 5.232433
|
||
2 0.397104 10.805761
|
||
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= 0.397104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192288 5.232429
|
||
2 0.397104 10.805757
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -123.809599172977485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0670 % / 0.5379 %
|
||
|
||
||T1||/||T2|| : 12.8185
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.881778 |
|
||
| 3 1 | 2 5 | 62 | | -0.461050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027734 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030547 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199394
|
||
|
||
|
||
Printed all double excitations greater than 0.015555
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8058 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0964 % / 0.9468 %
|
||
|
||
||T1||/||T2|| : 9.7393
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.452589 |
|
||
| 3 1 | 2 5 | 62 | | 0.878413 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026231 |
|
||
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024501 |
|
||
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044294 |
|
||
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038109 |
|
||
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032848 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9913
|
||
|
||
|
||
Printed all single excitations greater than 0.198954
|
||
|
||
|
||
Printed all double excitations greater than 0.020428
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192460 5.237094
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.192460
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.192460 5.237091
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -124.014243878444006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3990 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0666 % / 0.5344 %
|
||
|
||
||T1||/||T2|| : 12.8605
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.881761 |
|
||
| 3 1 | 2 5 | 62 | | -0.461129 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027568 |
|
||
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030469 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199398
|
||
|
||
|
||
Printed all double excitations greater than 0.015505
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21624
|
||
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= 0.690781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5038636616 13.7108276851
|
||
2 0.6432671227 17.5041888266
|
||
3 0.6790392933 18.4775991049
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.702839793893318
|
||
@@ 4 2 -123.563436332743308
|
||
@@ 4 3 -123.527664162143409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.7732 %
|
||
|
||
Double Excitation Contribution : 73.2268 %
|
||
|
||
||T1||/||T2|| : 0.6047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 25 | | 0.499839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.615601 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.392681 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.392681 |
|
||
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.103486
|
||
|
||
Printed all double excitations greater than 0.171145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.4400 %
|
||
|
||
Double Excitation Contribution : 28.5600 %
|
||
|
||
||T1||/||T2|| : 1.5816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.179121 |
|
||
| 3 2 | 1 1 | 31 | | 0.179121 |
|
||
| 4 1 | 1 5 | 25 | | 0.800757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.401238 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.168738 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.168738 |
|
||
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.119827 |
|
||
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.128823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.169044
|
||
|
||
Printed all double excitations greater than 0.106883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4776 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.7215 %
|
||
|
||
Double Excitation Contribution : 60.2785 %
|
||
|
||
||T1||/||T2|| : 0.8118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.418510 |
|
||
| 2 3 | 2 1 | 47 | | 0.139738 |
|
||
| 3 2 | 1 1 | 31 | | 0.418510 |
|
||
| 3 2 | 2 1 | 32 | | -0.139738 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.526516 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.526516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.126050
|
||
|
||
Printed all double excitations greater than 0.155278
|
||
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= 0.679039
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.503973 13.713805
|
||
2 0.643317 17.505538
|
||
3 0.679117 18.479717
|
||
|
||
Converged root to diff. -0.000078 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.527586334692927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.8100 %
|
||
|
||
Double Excitation Contribution : 73.1900 %
|
||
|
||
||T1||/||T2|| : 0.6052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 25 | | 0.500223 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.615378 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.392619 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.392619 |
|
||
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.103557
|
||
|
||
Printed all double excitations greater than 0.171102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.4153 %
|
||
|
||
Double Excitation Contribution : 28.5847 %
|
||
|
||
||T1||/||T2|| : 1.5806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.179189 |
|
||
| 3 2 | 1 1 | 31 | | 0.179189 |
|
||
| 4 1 | 1 5 | 25 | | 0.800568 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.401438 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.168910 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.168910 |
|
||
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.119804 |
|
||
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.128814 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.169015
|
||
|
||
Printed all double excitations greater than 0.106929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 39.9516 %
|
||
|
||
Double Excitation Contribution : 60.0484 %
|
||
|
||
||T1||/||T2|| : 0.8157
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.419651 |
|
||
| 2 3 | 2 1 | 47 | | 0.140342 |
|
||
| 3 2 | 1 1 | 31 | | 0.419651 |
|
||
| 3 2 | 2 1 | 32 | | -0.140342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.525409 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.525409 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.126415
|
||
|
||
Printed all double excitations greater than 0.154982
|
||
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= 0.643317
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504298 13.722648
|
||
2 0.643464 17.509536
|
||
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= 0.643464
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.504297 13.722612
|
||
2 0.643463 17.509521
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.563240393005984
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.9274 %
|
||
|
||
Double Excitation Contribution : 73.0726 %
|
||
|
||
||T1||/||T2|| : 0.6070
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 25 | | 0.501386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.614578 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.392474 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.392474 |
|
||
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.173077 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.103783
|
||
|
||
Printed all double excitations greater than 0.170965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5095 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 71.3851 %
|
||
|
||
Double Excitation Contribution : 28.6149 %
|
||
|
||
||T1||/||T2|| : 1.5795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.179848 |
|
||
| 3 2 | 1 1 | 31 | | 0.179848 |
|
||
| 4 1 | 1 5 | 25 | | 0.800024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.401453 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.169619 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.169619 |
|
||
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.119624 |
|
||
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.128754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.168979
|
||
|
||
Printed all double excitations greater than 0.106986
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.504297
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505485 13.754957
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.505485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.505476 13.754696
|
||
|
||
Converged root to diff. 0.000010 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.701227680686145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.3643 %
|
||
|
||
Double Excitation Contribution : 72.6357 %
|
||
|
||
||T1||/||T2|| : 0.6138
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 25 | | 0.505675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.611836 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.391792 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.391792 |
|
||
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.173258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.104622
|
||
|
||
Printed all double excitations greater than 0.170453
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 43188
|
||
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= 0.676076
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5160931192 14.0436081547
|
||
2 0.5770907505 15.7034381346
|
||
3 0.6712369110 18.2652854801
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -123.690610336284863
|
||
@@ 4 2 -123.629612705032883
|
||
@@ 4 3 -123.535466544524112
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4857 % / 89.7832 %
|
||
|
||
||T1||/||T2|| : 0.3283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.197268 |
|
||
| 2 3 | 2 1 | 47 | | -0.095108 |
|
||
| 3 2 | 1 1 | 31 | | -0.197268 |
|
||
| 3 2 | 2 1 | 32 | | 0.095108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.691012 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.429788 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.429788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.062389
|
||
|
||
|
||
Printed all double excitations greater than 0.190020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7034 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0981 % / 1.0074 %
|
||
|
||
||T1||/||T2|| : 9.4580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 25 | | 0.982435 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.030586 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.030586 |
|
||
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039395 |
|
||
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038951 |
|
||
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.036377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198891
|
||
|
||
|
||
Printed all double excitations greater than 0.021029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4657 % / 6.9874 %
|
||
|
||
||T1||/||T2|| : 3.5238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.605567 |
|
||
| 2 3 | 2 1 | 47 | | -0.276411 |
|
||
| 3 2 | 1 1 | 31 | | 0.605567 |
|
||
| 3 2 | 2 1 | 32 | | -0.276411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.162614 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.162614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.192403
|
||
|
||
|
||
Printed all double excitations greater than 0.054601
|
||
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= 0.671237
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.516148 14.045094
|
||
2 0.577093 15.703511
|
||
3 0.671230 18.265105
|
||
|
||
Converged root to diff. 0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -123.535473172206096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.7311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4857 % / 89.7832 %
|
||
|
||
||T1||/||T2|| : 0.3283
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.197268 |
|
||
| 2 3 | 2 1 | 47 | | -0.095108 |
|
||
| 3 2 | 1 1 | 31 | | -0.197268 |
|
||
| 3 2 | 2 1 | 32 | | 0.095108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.691012 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.429788 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.429788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.062389
|
||
|
||
|
||
Printed all double excitations greater than 0.190020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7035 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8945 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0981 % / 1.0074 %
|
||
|
||
||T1||/||T2|| : 9.4582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 25 | | 0.982432 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.030582 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.030582 |
|
||
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039395 |
|
||
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038951 |
|
||
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.036376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198891
|
||
|
||
|
||
Printed all double excitations greater than 0.021028
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2651 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5469 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4657 % / 6.9874 %
|
||
|
||
||T1||/||T2|| : 3.5238
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.605567 |
|
||
| 2 3 | 2 1 | 47 | | -0.276411 |
|
||
| 3 2 | 1 1 | 31 | | 0.605567 |
|
||
| 3 2 | 2 1 | 32 | | -0.276411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.162614 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.162614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9691
|
||
|
||
|
||
Printed all single excitations greater than 0.192403
|
||
|
||
|
||
Printed all double excitations greater than 0.054601
|
||
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= 0.577093
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517267 14.075561
|
||
2 0.577189 15.706119
|
||
|
||
Converged root to diff. -0.000096 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -123.629514199425898
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4819 % / 89.6979 %
|
||
|
||
||T1||/||T2|| : 0.3300
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.198135 |
|
||
| 2 3 | 2 1 | 47 | | -0.095633 |
|
||
| 3 2 | 1 1 | 31 | | -0.198135 |
|
||
| 3 2 | 2 1 | 32 | | 0.095633 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.690037 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.430048 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.430048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.062674
|
||
|
||
|
||
Printed all double excitations greater than 0.189926
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8991 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0975 % / 1.0034 %
|
||
|
||
||T1||/||T2|| : 9.4782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 25 | | 0.982444 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.030508 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.030508 |
|
||
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039292 |
|
||
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038909 |
|
||
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.036349 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9856
|
||
|
||
|
||
Printed all single excitations greater than 0.198896
|
||
|
||
|
||
Printed all double excitations greater than 0.020985
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517267
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517939 14.093833
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.517939
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.517932 14.093649
|
||
|
||
Converged root to diff. 0.000007 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -123.688771371001025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 9.8739 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4797 % / 89.6463 %
|
||
|
||
||T1||/||T2|| : 0.3310
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.198662 |
|
||
| 2 3 | 2 1 | 47 | | -0.095937 |
|
||
| 3 2 | 1 1 | 31 | | -0.198662 |
|
||
| 3 2 | 2 1 | 32 | | 0.095937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.689497 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.430175 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.430175 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
|
||
Printed all single excitations greater than 0.062846
|
||
|
||
|
||
Printed all double excitations greater than 0.189869
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -123.8418027462
|
||
Total MP2 energy: -124.1847933181
|
||
Total CC2 energy: -124.1872129545
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3159954 | 8.59867 | 69352.970 | 97.39 |
|
||
| ^1A1 | 2 | 0.3972503 | 10.80973 | 87186.358 | 98.04 |
|
||
| ^1A1 | 3 | 0.6040132 | 16.43604 | 132565.582 | 96.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2865908 | 7.79853 | 62899.399 | 99.47 |
|
||
| ^3A1 | 2 | 0.3401274 | 9.25534 | 74649.330 | 99.69 |
|
||
| ^3A1 | 3 | 0.5727723 | 15.58593 | 125708.984 | 99.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2797647 | 7.61278 | 61401.246 | 97.00 |
|
||
| ^1B1 | 2 | 0.4446639 | 12.09992 | 97592.439 | 97.41 |
|
||
| ^1B1 | 3 | 0.7274657 | 19.79535 | 159660.259 | 95.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1893393 | 5.15219 | 41555.180 | 99.69 |
|
||
| ^3B1 | 2 | 0.3977663 | 10.82377 | 87299.609 | 99.54 |
|
||
| ^3B1 | 3 | 0.7114112 | 19.35848 | 156136.718 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2797647 | 7.61278 | 61401.246 | 97.00 |
|
||
| ^1B2 | 2 | 0.4446639 | 12.09992 | 97592.439 | 97.41 |
|
||
| ^1B2 | 3 | 0.7274657 | 19.79535 | 159660.259 | 95.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1893393 | 5.15219 | 41555.180 | 99.69 |
|
||
| ^3B2 | 2 | 0.3977663 | 10.82377 | 87299.609 | 99.54 |
|
||
| ^3B2 | 3 | 0.7114112 | 19.35848 | 156136.718 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6040136 | 16.43605 | 132565.655 | 95.06 |
|
||
| ^1A2 | 2 | 0.6937276 | 18.87729 | 152255.602 | 95.97 |
|
||
| ^1A2 | 3 | 0.6951967 | 18.91726 | 152578.035 | 95.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5786689 | 15.74638 | 127003.146 | 99.63 |
|
||
| ^3A2 | 2 | 0.6795217 | 18.49072 | 149137.764 | 98.74 |
|
||
| ^3A2 | 3 | 0.6925261 | 18.84459 | 151991.918 | 98.48 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.8712175708
|
||
2 ^1A1 -123.7899626736
|
||
3 ^1A1 -123.5831997148
|
||
1 ^3A1 -123.9006222015
|
||
2 ^3A1 -123.8470855768
|
||
3 ^3A1 -123.6144406745
|
||
1 ^1B1 -123.9074482889
|
||
2 ^1B1 -123.7425490792
|
||
3 ^1B1 -123.4597472826
|
||
1 ^3B1 -123.9978736215
|
||
2 ^3B1 -123.7894466647
|
||
3 ^3B1 -123.4758017132
|
||
1 ^1B2 -123.9074482889
|
||
2 ^1B2 -123.7425490792
|
||
3 ^1B2 -123.4597472826
|
||
1 ^3B2 -123.9978736215
|
||
2 ^3B2 -123.7894466647
|
||
3 ^3B2 -123.4758017132
|
||
1 ^1A2 -123.5831993829
|
||
2 ^1A2 -123.4934853796
|
||
3 ^1A2 -123.4920162665
|
||
1 ^3A2 -123.6085440392
|
||
2 ^3A2 -123.5076912985
|
||
3 ^3A2 -123.4946868139
|
||
|
||
|
||
Total SCF energy: -123.8418027462
|
||
Total RSTAR energy: -124.1872129545
|
||
Total CCSD energy: -124.1974225232
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3156797 | 8.59008 | 69283.693 | 95.72 |
|
||
| ^1A1 | 2 | 0.3929595 | 10.69297 | 86244.636 | 95.78 |
|
||
| ^1A1 | 3 | 0.5324227 | 14.48796 | 116853.271 | 48.27 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2885219 | 7.85108 | 63323.239 | 99.14 |
|
||
| ^3A1 | 2 | 0.3431819 | 9.33846 | 75319.731 | 99.41 |
|
||
| ^3A1 | 3 | 0.5737831 | 15.61343 | 125930.841 | 99.11 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2775683 | 7.55302 | 60919.208 | 94.75 |
|
||
| ^1B1 | 2 | 0.4415348 | 12.01477 | 96905.683 | 94.00 |
|
||
| ^1B1 | 3 | 0.6720196 | 18.28658 | 147491.246 | 20.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1923956 | 5.23535 | 42225.957 | 99.47 |
|
||
| ^3B1 | 2 | 0.3980549 | 10.83163 | 87362.960 | 99.09 |
|
||
| ^3B1 | 3 | 0.6702382 | 18.23811 | 147100.279 | 30.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2775683 | 7.55302 | 60919.208 | 94.75 |
|
||
| ^1B2 | 2 | 0.4415348 | 12.01477 | 96905.683 | 94.00 |
|
||
| ^1B2 | 3 | 0.6720196 | 18.28658 | 147491.246 | 20.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1923956 | 5.23535 | 42225.957 | 99.47 |
|
||
| ^3B2 | 2 | 0.3980549 | 10.83163 | 87362.960 | 99.09 |
|
||
| ^3B2 | 3 | 0.6702382 | 18.23811 | 147100.279 | 30.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5324220 | 14.48794 | 116853.115 | 40.45 |
|
||
| ^1A2 | 2 | 0.6558834 | 17.84750 | 143949.766 | 67.20 |
|
||
| ^1A2 | 3 | 0.6907811 | 18.79711 | 151608.928 | 85.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5578028 | 15.17859 | 122423.568 | 16.03 |
|
||
| ^3A2 | 2 | 0.5783318 | 15.73721 | 126929.160 | 99.09 |
|
||
| ^3A2 | 3 | 0.6760758 | 18.39696 | 148381.476 | 97.22 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.8817427866
|
||
2 ^1A1 -123.8044630429
|
||
3 ^1A1 -123.6649998417
|
||
1 ^3A1 -123.9089006150
|
||
2 ^3A1 -123.8542405749
|
||
3 ^3A1 -123.6236393883
|
||
1 ^1B1 -123.9198541857
|
||
2 ^1B1 -123.7558877375
|
||
3 ^1B1 -123.5254029514
|
||
1 ^3B1 -124.0050269045
|
||
2 ^3B1 -123.7993675872
|
||
3 ^3B1 -123.5271843285
|
||
1 ^1B2 -123.9198541857
|
||
2 ^1B2 -123.7558877375
|
||
3 ^1B2 -123.5254029514
|
||
1 ^3B2 -124.0050269045
|
||
2 ^3B2 -123.7993675872
|
||
3 ^3B2 -123.5271843285
|
||
1 ^1A2 -123.6650005516
|
||
2 ^1A2 -123.5415391259
|
||
3 ^1A2 -123.5066414115
|
||
1 ^3A2 -123.6396197005
|
||
2 ^3A2 -123.6190907103
|
||
3 ^3A2 -123.5213467674
|
||
|
||
|
||
Total SCF energy: -123.8418027462
|
||
Total RSTAR energy: -124.1974225232
|
||
Total CC3 energy: -124.2067034555
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3130322 | 8.51804 | 68702.635 | 95.03 |
|
||
| ^1A1 | 2 | 0.3913251 | 10.64850 | 85885.925 | 95.27 |
|
||
| ^1A1 | 3 | 0.5054770 | 13.75473 | 110939.369 | 34.31 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2863424 | 7.79177 | 62844.887 | 99.00 |
|
||
| ^3A1 | 2 | 0.3431566 | 9.33777 | 75314.174 | 99.33 |
|
||
| ^3A1 | 3 | 0.5723745 | 15.57510 | 125621.690 | 98.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2759597 | 7.50925 | 60566.155 | 94.13 |
|
||
| ^1B1 | 2 | 0.4397644 | 11.96660 | 96517.122 | 92.92 |
|
||
| ^1B1 | 3 | 0.6312149 | 17.17623 | 138535.653 | 10.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1924596 | 5.23709 | 42239.994 | 99.40 |
|
||
| ^3B1 | 2 | 0.3971043 | 10.80576 | 87154.315 | 98.96 |
|
||
| ^3B1 | 3 | 0.6273019 | 17.06975 | 137676.848 | 14.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2759597 | 7.50925 | 60566.155 | 94.13 |
|
||
| ^1B2 | 2 | 0.4397644 | 11.96660 | 96517.122 | 92.92 |
|
||
| ^1B2 | 3 | 0.6312149 | 17.17623 | 138535.653 | 10.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1924596 | 5.23709 | 42239.994 | 99.40 |
|
||
| ^3B2 | 2 | 0.3971043 | 10.80576 | 87154.315 | 98.96 |
|
||
| ^3B2 | 3 | 0.6273019 | 17.06975 | 137676.848 | 14.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5054758 | 13.75470 | 110939.108 | 27.36 |
|
||
| ^1A2 | 2 | 0.6434631 | 17.50952 | 141223.817 | 71.39 |
|
||
| ^1A2 | 3 | 0.6791171 | 18.47972 | 149048.978 | 39.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5179321 | 14.09365 | 113672.952 | 9.87 |
|
||
| ^3A2 | 2 | 0.5771893 | 15.70612 | 126678.398 | 98.90 |
|
||
| ^3A2 | 3 | 0.6712303 | 18.26511 | 147318.018 | 92.55 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -123.8936712154
|
||
2 ^1A1 -123.8153783829
|
||
3 ^1A1 -123.7012264931
|
||
1 ^3A1 -123.9203610768
|
||
2 ^3A1 -123.8635468254
|
||
3 ^3A1 -123.6343289139
|
||
1 ^1B1 -123.9307437451
|
||
2 ^1B1 -123.7669390870
|
||
3 ^1B1 -123.5754885685
|
||
1 ^3B1 -124.0142438784
|
||
2 ^3B1 -123.8095991730
|
||
3 ^3B1 -123.5794015748
|
||
1 ^1B2 -123.9307437451
|
||
2 ^1B2 -123.7669390870
|
||
3 ^1B2 -123.5754885685
|
||
1 ^3B2 -124.0142438784
|
||
2 ^3B2 -123.8095991730
|
||
3 ^3B2 -123.5794015748
|
||
1 ^1A2 -123.7012276807
|
||
2 ^1A2 -123.5632403930
|
||
3 ^1A2 -123.5275863347
|
||
1 ^3A2 -123.6887713710
|
||
2 ^3A2 -123.6295141994
|
||
3 ^3A2 -123.5354731722
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 24874.006 2499.191
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:22:42 2019
|
||
Host name : nazare022.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 6 hours 54 minutes 35 seconds
|
||
Total wall time used in DALTON: 41 minutes 39 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 16:22:42 2019
|
||
Host name : nazare022.cluster
|