8847 lines
362 KiB
Plaintext
8847 lines
362 KiB
Plaintext
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|
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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.
|
||
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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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)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 14:08:04 2020
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Host name : nazare066.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
|
||
|
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Compilation information
|
||
-----------------------
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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
|
||
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
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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||
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BASIS
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||
cc-pVQZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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||
Charge=6.0 Atoms=1
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||
C 0.0000000 0.0000000000 0.000
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||
Charge=8.0 Atoms=1
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||
O 0.00000000 0.0000000000 2.900
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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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*************** Output of molecule and basis set information ***************
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****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
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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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||
8 : 0.00000000 0.00000000 1.24308290 Isotope 1
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||
6 : 0.00000000 0.00000000 -1.65691710 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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||
|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
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||
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
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||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
C 12.000000
|
||
O 15.994915
|
||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.6569171044
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2430828956
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 1.534614 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 1.534614
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 16.146645 0.000000 1.000000 0.000000
|
||
IC 16.146645 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 31299.32 MHz ( 1.044033 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 16.551724137931 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C s 4
|
||
5 C s 5
|
||
6 C pz 8
|
||
7 C pz 11
|
||
8 C pz 14
|
||
9 C pz 17
|
||
10 C dxx 18
|
||
11 C dyy 21
|
||
12 C dzz 23
|
||
13 C dxx 24
|
||
14 C dyy 27
|
||
15 C dzz 29
|
||
16 C dxx 30
|
||
17 C dyy 33
|
||
18 C dzz 35
|
||
19 C fxxz 38
|
||
20 C fyyz 43
|
||
21 C fzzz 45
|
||
22 C fxxz 48
|
||
23 C fyyz 53
|
||
24 C fzzz 55
|
||
25 C g500 56
|
||
26 C g500 59
|
||
27 C g500 61
|
||
28 C g500 66
|
||
29 C g500 68
|
||
30 C g500 70
|
||
31 O s 71
|
||
32 O s 72
|
||
33 O s 73
|
||
34 O s 74
|
||
35 O s 75
|
||
36 O pz 78
|
||
37 O pz 81
|
||
38 O pz 84
|
||
39 O pz 87
|
||
40 O dxx 88
|
||
41 O dyy 91
|
||
42 O dzz 93
|
||
43 O dxx 94
|
||
44 O dyy 97
|
||
45 O dzz 99
|
||
46 O dxx 100
|
||
47 O dyy 103
|
||
48 O dzz 105
|
||
49 O fxxz 108
|
||
50 O fyyz 113
|
||
51 O fzzz 115
|
||
52 O fxxz 118
|
||
53 O fyyz 123
|
||
54 O fzzz 125
|
||
55 O g500 126
|
||
56 O g500 129
|
||
57 O g500 131
|
||
58 O g500 136
|
||
59 O g500 138
|
||
60 O g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 C px 6
|
||
62 C px 9
|
||
63 C px 12
|
||
64 C px 15
|
||
65 C dxz 20
|
||
66 C dxz 26
|
||
67 C dxz 32
|
||
68 C fxxx 36
|
||
69 C fxyy 39
|
||
70 C fxzz 41
|
||
71 C fxxx 46
|
||
72 C fxyy 49
|
||
73 C fxzz 51
|
||
74 C g500 58
|
||
75 C g500 63
|
||
76 C g500 65
|
||
77 O px 76
|
||
78 O px 79
|
||
79 O px 82
|
||
80 O px 85
|
||
81 O dxz 90
|
||
82 O dxz 96
|
||
83 O dxz 102
|
||
84 O fxxx 106
|
||
85 O fxyy 109
|
||
86 O fxzz 111
|
||
87 O fxxx 116
|
||
88 O fxyy 119
|
||
89 O fxzz 121
|
||
90 O g500 128
|
||
91 O g500 133
|
||
92 O g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 C py 7
|
||
94 C py 10
|
||
95 C py 13
|
||
96 C py 16
|
||
97 C dyz 22
|
||
98 C dyz 28
|
||
99 C dyz 34
|
||
100 C fxxy 37
|
||
101 C fyyy 42
|
||
102 C fyzz 44
|
||
103 C fxxy 47
|
||
104 C fyyy 52
|
||
105 C fyzz 54
|
||
106 C g500 60
|
||
107 C g500 67
|
||
108 C g500 69
|
||
109 O py 77
|
||
110 O py 80
|
||
111 O py 83
|
||
112 O py 86
|
||
113 O dyz 92
|
||
114 O dyz 98
|
||
115 O dyz 104
|
||
116 O fxxy 107
|
||
117 O fyyy 112
|
||
118 O fyzz 114
|
||
119 O fxxy 117
|
||
120 O fyyy 122
|
||
121 O fyzz 124
|
||
122 O g500 130
|
||
123 O g500 137
|
||
124 O g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 C dxy 19
|
||
126 C dxy 25
|
||
127 C dxy 31
|
||
128 C fxyz 40
|
||
129 C fxyz 50
|
||
130 C g500 57
|
||
131 C g500 62
|
||
132 C g500 64
|
||
133 O dxy 89
|
||
134 O dxy 95
|
||
135 O dxy 101
|
||
136 O fxyz 110
|
||
137 O fxyz 120
|
||
138 O g500 127
|
||
139 O g500 132
|
||
140 O g500 134
|
||
|
||
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 0.00316054 0.00803329 0.02679616
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 4.30 seconds
|
||
Total CPU time used in HERMIT: 4.61 seconds
|
||
Total wall time used in HERMIT: 1.17 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.682052 -11.340123 -1.412909 -0.805265 -0.516185
|
||
-0.248366
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.658336 -0.364764
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.658336 -0.364764
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:08:05 2020
|
||
Host name : nazare066.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 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** 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 1.16 seconds
|
||
WALL time used in FORMSUP is 0.57 seconds
|
||
@ 1 -112.353219199 2.10D+00 -1.12D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.998365
|
||
@ MULPOP C 0.88; O -0.88;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.430151021 1.71D+00 -7.69D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.021016
|
||
@ MULPOP C -0.07; O 0.07;
|
||
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.567969882 2.02D-01 -1.38D-01 5 1 1 0
|
||
Virial theorem: -V/T = 2.007480
|
||
@ MULPOP C 0.41; O -0.41;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.571264601 9.28D-02 -3.29D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.008627
|
||
@ MULPOP C 0.44; O -0.44;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.572560840 4.42D-02 -1.30D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.008672
|
||
@ MULPOP C 0.43; O -0.43;
|
||
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.573248748 2.37D-02 -6.88D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.008592
|
||
@ MULPOP C 0.43; O -0.43;
|
||
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.573437217 2.70D-03 -1.88D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.008560
|
||
@ MULPOP C 0.44; O -0.44;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.573439160 4.75D-04 -1.94D-06 5 1 1 0
|
||
Virial theorem: -V/T = 2.008554
|
||
@ MULPOP C 0.44; O -0.44;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.573439209 7.69D-05 -4.91D-08 5 1 1 0
|
||
Virial theorem: -V/T = 2.008551
|
||
@ MULPOP C 0.44; O -0.44;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.573439209 6.36D-06 -4.63D-10 5 1 1 0
|
||
Virial theorem: -V/T = 2.008550
|
||
@ MULPOP C 0.44; O -0.44;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -112.573439209 1.27D-06 -4.35D-12 5 1 1 0
|
||
Virial theorem: -V/T = 2.008550
|
||
@ MULPOP C 0.44; O -0.44;
|
||
-----------------------------------------------------------------------------
|
||
@ 12 -112.573439209 4.26D-07 -2.27D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 12 iterations !
|
||
@ Converged SCF energy, gradient: -112.573439209188 4.26D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.64967140 -11.50661401 -1.29981900 -0.79908769 -0.54237638
|
||
0.18153067 0.18927625 0.36509252 0.46304497 0.54743943
|
||
0.70796403 0.78518483 0.86810768 1.20481817 1.27332465
|
||
1.55155383 1.68681234 1.85883014 1.98176228 1.98413280
|
||
2.08120060 2.41015076 2.47744766 3.42424787 3.55028448
|
||
|
||
2 B1 -0.50931064 0.01162864 0.27596976 0.56988661 0.68776758
|
||
0.96136489 1.50468581 1.77979179 1.83197643 1.97651240
|
||
2.24517180 2.51375626 3.44159325 3.83915208 3.89411579
|
||
4.15460840 4.64777344 5.03434928 6.08835511 6.11133193
|
||
6.18683028
|
||
|
||
3 B2 -0.50931064 0.01162864 0.27596976 0.56988661 0.68776758
|
||
0.96136489 1.50468581 1.77979179 1.83197643 1.97651240
|
||
2.24517180 2.51375626 3.44159325 3.83915208 3.89411579
|
||
4.15460840 4.64777344 5.03434928 6.08835511 6.11133193
|
||
6.18683028
|
||
|
||
4 A2 0.54743943 1.27332465 1.68681234 1.98176228 3.55028448
|
||
3.77334361 4.19146428 4.99056811 5.33742155 6.21763073
|
||
7.33628056 9.34122531 9.52559374 11.63286955 12.14356878
|
||
21.41693503
|
||
|
||
E(LUMO) : 0.01162864 au (symmetry 3)
|
||
- E(HOMO) : -0.50931064 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.52093928 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.585 0.924
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.573439209188
|
||
@ Nuclear repulsion: 16.551724137931
|
||
@ Electronic energy: -129.125163347119
|
||
|
||
@ Final gradient norm: 0.000000425927
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:08:06 2020
|
||
Host name : nazare066.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :s 0.0000 1.0021 -0.0046 -0.0034 0.0015 -0.0090 -0.0075
|
||
2 C :s 0.0000 0.0059 0.2872 0.8836 0.3255 0.3806 0.0449
|
||
3 C :s 0.0009 0.0059 0.0032 0.0203 -0.0301 0.9527 1.0125
|
||
4 C :s -0.0026 -0.0147 -0.0310 0.0061 0.0704 0.2457 -0.1795
|
||
5 C :s -0.0001 -0.0056 -0.0439 -0.1151 0.1629 -3.4393 -5.3904
|
||
6 C :pz 0.0002 0.0174 0.1668 -0.0406 -0.7015 0.0961 -0.3154
|
||
7 C :pz 0.0001 -0.0096 0.0045 0.0052 0.0030 0.2983 -0.0051
|
||
8 C :pz -0.0018 -0.0099 -0.0547 -0.0167 0.0642 -1.3288 -0.2064
|
||
9 C :pz -0.0001 -0.0042 -0.0308 -0.0142 0.1000 1.3911 -1.4836
|
||
10 C :dxx -0.0001 -0.0008 -0.0005 0.0018 0.0034 -0.0204 -0.0139
|
||
11 C :dyy -0.0001 -0.0008 -0.0005 0.0018 0.0034 -0.0204 -0.0139
|
||
12 C :dzz 0.0003 -0.0016 0.0028 0.0042 -0.0008 -0.0061 -0.0215
|
||
13 C :dxx 0.0008 0.0037 -0.0053 -0.0050 -0.0058 0.2424 0.1797
|
||
14 C :dyy 0.0008 0.0037 -0.0053 -0.0050 -0.0058 0.2424 0.1797
|
||
15 C :dzz -0.0013 0.0076 0.0074 -0.0082 -0.0254 0.1280 0.2764
|
||
16 C :dxx 0.0001 0.0013 -0.0039 0.0059 -0.0100 0.6417 0.7072
|
||
17 C :dyy 0.0001 0.0013 -0.0039 0.0059 -0.0100 0.6417 0.7072
|
||
18 C :dzz -0.0003 0.0016 0.0036 0.0059 -0.0127 0.7974 0.4376
|
||
22 C :fxxz 0.0001 0.0004 0.0025 0.0007 -0.0030 0.1476 -0.0024
|
||
23 C :fyyz 0.0001 0.0004 0.0025 0.0007 -0.0030 0.1476 -0.0024
|
||
24 C :fzzz -0.0001 0.0008 0.0050 0.0009 -0.0015 0.1623 -0.0380
|
||
26 C :g500 -0.0001 -0.0005 0.0004 0.0012 0.0009 -0.0144 -0.0042
|
||
30 C :g500 0.0001 -0.0006 0.0003 0.0011 0.0006 0.0027 -0.0131
|
||
31 O :s 1.0017 -0.0000 -0.0078 -0.0003 0.0020 -0.0108 0.0232
|
||
32 O :s 0.0058 0.0004 0.8717 -0.3674 0.1251 -0.1580 0.3417
|
||
33 O :s 0.0003 -0.0001 0.0053 -0.0063 0.0014 0.1112 -0.2784
|
||
34 O :s -0.0029 -0.0006 -0.0098 -0.0026 0.0009 0.1633 -0.3983
|
||
35 O :s -0.0019 -0.0003 -0.0279 -0.0549 0.0527 -1.5530 3.6107
|
||
36 O :pz -0.0095 -0.0003 -0.0783 -0.3692 0.6168 0.2554 -0.1988
|
||
37 O :pz 0.0067 -0.0010 0.0041 0.0061 -0.0010 0.0076 -0.1057
|
||
38 O :pz 0.0000 0.0042 -0.0228 -0.0017 -0.0188 -0.0466 0.4108
|
||
39 O :pz 0.0020 0.0003 0.0106 0.0176 0.0243 0.5339 -1.0226
|
||
43 O :dxx 0.0020 -0.0000 -0.0037 -0.0002 0.0010 0.0056 -0.0172
|
||
44 O :dyy 0.0020 -0.0000 -0.0037 -0.0002 0.0010 0.0056 -0.0172
|
||
45 O :dzz 0.0011 0.0001 -0.0006 0.0035 -0.0043 0.0125 -0.0329
|
||
46 O :dxx 0.0002 -0.0001 0.0023 -0.0033 0.0021 0.1204 -0.3074
|
||
47 O :dyy 0.0002 -0.0001 0.0023 -0.0033 0.0021 0.1204 -0.3074
|
||
48 O :dzz 0.0010 -0.0006 0.0106 0.0105 -0.0190 0.0755 -0.1687
|
||
52 O :fxxz 0.0004 -0.0004 0.0029 0.0015 0.0009 0.0084 -0.0506
|
||
53 O :fyyz 0.0004 -0.0004 0.0029 0.0015 0.0009 0.0084 -0.0506
|
||
54 O :fzzz 0.0002 -0.0004 0.0006 -0.0011 0.0051 0.0120 -0.0686
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s 0.0011 -0.0139 -0.0000 0.0074 -0.0597 -0.0294 0.0537
|
||
2 C :s 0.3231 -0.0746 -0.0000 0.0856 -0.8638 -0.2245 0.3134
|
||
3 C :s 0.1318 -0.4043 -0.0000 -0.0624 3.3600 0.9304 -0.8211
|
||
4 C :s 0.4550 2.0761 0.0000 -0.8006 -3.0034 -1.0034 -0.5950
|
||
5 C :s -1.8270 0.1148 0.0000 -3.0549 -7.9388 0.3998 -0.5905
|
||
6 C :pz 0.8076 -0.0975 -0.0000 0.0101 0.0450 0.9317 0.6857
|
||
7 C :pz -0.7124 -0.6997 -0.0000 0.8540 -0.0012 1.1022 4.6675
|
||
8 C :pz 3.2158 3.7817 0.0000 -4.2224 -0.2441 -4.3840 -20.2603
|
||
9 C :pz -2.0282 0.2241 -0.0000 -1.7287 -0.7903 2.0263 -0.4845
|
||
10 C :dxx 0.0188 0.0025 -0.2008 -0.0201 -0.0154 -0.0997 0.0868
|
||
11 C :dyy 0.0188 0.0025 0.2008 -0.0201 -0.0154 -0.0997 0.0868
|
||
12 C :dzz -0.0263 0.0344 -0.0000 0.0373 -0.1168 0.1708 -0.2612
|
||
13 C :dxx -0.0635 -0.0595 1.0370 0.0979 0.5068 0.6558 -0.6566
|
||
14 C :dyy -0.0635 -0.0595 -1.0370 0.0979 0.5068 0.6558 -0.6566
|
||
15 C :dzz 0.1482 -0.1790 0.0000 -0.1993 1.0348 -0.7692 1.2794
|
||
16 C :dxx 0.2636 -0.0809 -0.6499 -0.1120 2.1327 0.0509 -0.2355
|
||
17 C :dyy 0.2636 -0.0809 0.6499 -0.1120 2.1327 0.0509 -0.2355
|
||
18 C :dzz -0.0797 0.9382 -0.0000 -0.5353 1.4843 1.6764 -2.7070
|
||
19 C :fxxz -0.0178 -0.0125 -0.0001 0.0186 0.0028 0.0305 0.0926
|
||
20 C :fyyz -0.0178 -0.0125 0.0001 0.0186 0.0028 0.0305 0.0926
|
||
21 C :fzzz -0.0175 -0.0146 -0.0000 0.0099 0.0047 0.0189 0.0952
|
||
22 C :fxxz -0.3240 -0.3391 -0.0026 0.3573 0.0250 0.5036 2.0095
|
||
23 C :fyyz -0.3240 -0.3391 0.0026 0.3573 0.0250 0.5036 2.0095
|
||
24 C :fzzz -0.3528 -0.1943 0.0000 0.2951 -0.0064 0.5696 1.9858
|
||
25 C :g500 0.0081 -0.0012 -0.0966 -0.0106 0.0042 -0.0450 0.0449
|
||
26 C :g500 0.0162 -0.0024 0.0000 -0.0212 0.0085 -0.0901 0.0898
|
||
27 C :g500 -0.0029 0.0095 -0.0964 0.0123 -0.0372 0.0354 -0.0775
|
||
28 C :g500 0.0081 -0.0012 0.0966 -0.0106 0.0042 -0.0450 0.0449
|
||
29 C :g500 -0.0029 0.0095 0.0964 0.0123 -0.0372 0.0354 -0.0775
|
||
30 C :g500 -0.0136 0.0254 -0.0000 0.0088 -0.0470 0.0869 -0.1306
|
||
31 O :s 0.0249 0.0484 0.0000 0.1249 0.0233 -0.0289 -0.0035
|
||
32 O :s -0.0994 0.0362 0.0000 0.1669 0.0181 -0.1195 -0.0474
|
||
33 O :s -0.2951 -0.3857 0.0000 -1.5061 -0.3591 0.4219 -0.2136
|
||
34 O :s -0.3700 -0.0875 -0.0000 -1.9482 -0.4424 0.6145 -0.9935
|
||
35 O :s 2.6646 -0.7679 0.0000 13.0679 3.1979 -5.7171 9.1852
|
||
36 O :pz 0.5034 -0.3735 -0.0000 0.1957 -0.1670 0.4110 -0.3575
|
||
37 O :pz 0.0696 0.2939 0.0000 -0.4941 0.1793 -0.5616 0.7270
|
||
38 O :pz -0.2957 -1.3245 -0.0000 1.9466 -0.7676 2.2229 -2.6574
|
||
39 O :pz 0.0585 2.5709 0.0000 -3.5581 0.0985 0.5017 -2.8686
|
||
40 O :dxx -0.0115 -0.0154 -0.0038 -0.0499 -0.0095 0.0117 -0.0042
|
||
41 O :dyy -0.0115 -0.0154 0.0038 -0.0499 -0.0095 0.0117 -0.0042
|
||
42 O :dzz -0.0075 -0.0214 0.0000 -0.0502 -0.0091 0.0089 0.0098
|
||
43 O :dxx -0.0234 -0.0408 0.0082 -0.0958 -0.0235 0.0235 0.0019
|
||
44 O :dyy -0.0234 -0.0408 -0.0082 -0.0958 -0.0235 0.0235 0.0019
|
||
45 O :dzz -0.0157 0.0157 -0.0000 -0.1330 -0.0445 0.0641 -0.1036
|
||
46 O :dxx -0.2930 -0.2171 -0.0222 -1.4880 -0.3400 0.4284 -0.3761
|
||
47 O :dyy -0.2930 -0.2171 0.0222 -1.4880 -0.3400 0.4284 -0.3761
|
||
48 O :dzz -0.2154 -0.6206 -0.0000 -1.2393 -0.2940 0.3374 -0.2173
|
||
49 O :fxxz 0.0012 0.0150 0.0009 -0.0112 0.0026 -0.0079 0.0095
|
||
50 O :fyyz 0.0012 0.0150 -0.0009 -0.0112 0.0026 -0.0079 0.0095
|
||
52 O :fxxz 0.0332 0.1673 -0.0009 -0.2080 0.0730 -0.2191 0.2591
|
||
53 O :fyyz 0.0332 0.1673 0.0009 -0.2080 0.0730 -0.2191 0.2591
|
||
54 O :fzzz 0.0271 0.2148 0.0000 -0.2399 0.0649 -0.2129 0.2320
|
||
55 O :g500 -0.0037 -0.0049 -0.0010 -0.0166 -0.0042 0.0050 -0.0019
|
||
56 O :g500 -0.0075 -0.0098 0.0000 -0.0333 -0.0083 0.0099 -0.0037
|
||
57 O :g500 -0.0057 -0.0077 -0.0015 -0.0366 -0.0055 0.0071 -0.0074
|
||
58 O :g500 -0.0037 -0.0049 0.0010 -0.0166 -0.0042 0.0050 -0.0019
|
||
59 O :g500 -0.0057 -0.0077 0.0015 -0.0366 -0.0055 0.0071 -0.0074
|
||
60 O :g500 -0.0028 -0.0076 -0.0000 -0.0170 -0.0015 0.0011 0.0077
|
||
|
||
Orbital 15
|
||
10 C :dxx 0.0326
|
||
11 C :dyy -0.0326
|
||
13 C :dxx -0.1737
|
||
14 C :dyy 0.1737
|
||
16 C :dxx 0.1738
|
||
17 C :dyy -0.1738
|
||
19 C :fxxz 0.0116
|
||
20 C :fyyz -0.0116
|
||
22 C :fxxz -0.1014
|
||
23 C :fyyz 0.1014
|
||
25 C :g500 0.0150
|
||
27 C :g500 0.0156
|
||
28 C :g500 -0.0150
|
||
29 C :g500 -0.0156
|
||
40 O :dxx -0.0399
|
||
41 O :dyy 0.0399
|
||
43 O :dxx 0.1244
|
||
44 O :dyy -0.1244
|
||
46 O :dxx -0.5077
|
||
47 O :dyy 0.5077
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px -0.3373 -0.7810 0.5327 0.1608 -0.0012 1.2198 -0.1284
|
||
2 C :px -0.0025 -0.0753 -1.0350 0.1217 -0.1032 2.9054 0.4456
|
||
3 C :px 0.0373 0.3855 4.7629 -0.5898 0.4749 -12.3133 -1.8740
|
||
4 C :px -0.0021 -0.3921 -2.0078 -0.5387 -0.7256 1.2971 -0.1083
|
||
5 C :dxz -0.0039 0.0048 0.0107 0.0915 -0.4040 -0.0314 -0.4666
|
||
6 C :dxz -0.0190 -0.0109 -0.0404 -0.4559 2.0791 0.1873 2.8514
|
||
7 C :dxz -0.0316 0.0242 0.0219 0.1700 -1.6665 -0.0815 -1.3002
|
||
8 C :fxxx -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101
|
||
9 C :fxyy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101
|
||
10 C :fxzz -0.0014 -0.0017 -0.0267 0.0069 0.0013 0.0626 0.0047
|
||
11 C :fxxx -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644
|
||
12 C :fxyy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644
|
||
13 C :fxzz -0.0099 -0.0376 -0.4901 0.0447 -0.0813 1.3422 0.2524
|
||
14 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331
|
||
15 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331
|
||
16 C :g500 -0.0006 0.0016 0.0044 0.0410 -0.1946 -0.0156 -0.2514
|
||
17 O :px -0.8331 0.4302 -0.0031 -0.6750 -0.0001 0.1367 -0.1687
|
||
18 O :px 0.0015 0.0676 0.0361 1.2722 0.2929 -0.1605 -0.1905
|
||
19 O :px 0.0237 -0.2663 -0.1245 -4.8767 -1.1154 0.6104 0.6332
|
||
20 O :px -0.0458 0.2169 0.1311 2.0684 1.3422 -0.2020 0.8476
|
||
21 O :dxz 0.0026 0.0009 -0.0023 0.0011 0.0044 0.0018 -0.0546
|
||
22 O :dxz 0.0044 0.0040 0.0001 0.0038 0.0232 0.0020 0.1239
|
||
23 O :dxz 0.0213 0.0074 -0.0085 -0.0224 -0.0703 -0.0130 -1.1095
|
||
24 O :fxxx -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023
|
||
25 O :fxyy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023
|
||
26 O :fxzz -0.0009 0.0011 0.0003 0.0193 0.0016 -0.0011 -0.0028
|
||
27 O :fxxx -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767
|
||
28 O :fxyy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767
|
||
29 O :fxzz -0.0065 0.0297 0.0170 0.5454 0.1303 -0.0674 -0.0756
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px 0.0463 0.0000 0.0611 -1.0288
|
||
2 C :px -0.1948 -0.0000 0.0633 2.5295
|
||
3 C :px 0.9658 -0.0000 -0.0741 -11.7078
|
||
4 C :px 0.0125 -0.0000 0.4936 1.3373
|
||
5 C :dxz -0.8444 0.0000 0.5782 0.0090
|
||
6 C :dxz 5.1134 -0.0000 -3.6122 -0.1105
|
||
7 C :dxz -0.7774 0.0000 0.9790 0.0422
|
||
8 C :fxxx -0.0085 -0.0229 0.0035 0.0956
|
||
9 C :fxyy -0.0085 0.0687 0.0035 0.0956
|
||
10 C :fxzz -0.0014 0.0000 -0.0403 0.1010
|
||
11 C :fxxx -0.1002 0.2149 -0.0967 1.6986
|
||
12 C :fxyy -0.1002 -0.6446 -0.0967 1.6986
|
||
13 C :fxzz -0.1669 0.0000 0.3040 1.6528
|
||
14 C :g500 -0.4359 0.0005 0.2931 0.0061
|
||
15 C :g500 -0.4359 -0.0014 0.2931 0.0061
|
||
16 C :g500 -0.4312 0.0000 0.3052 0.0106
|
||
17 O :px -0.4041 0.0000 -0.5110 -0.0872
|
||
18 O :px -2.0941 -0.0000 -3.1032 -0.5190
|
||
19 O :px 7.7598 0.0000 11.4160 1.8755
|
||
20 O :px -0.7851 -0.0000 -1.6749 -0.2607
|
||
21 O :dxz 0.0317 0.0000 -0.0120 0.0042
|
||
22 O :dxz -0.0897 0.0000 0.0596 -0.0357
|
||
23 O :dxz 0.5997 -0.0000 0.1619 0.0797
|
||
24 O :fxxx -0.0329 -0.0010 -0.0508 -0.0064
|
||
25 O :fxyy -0.0329 0.0030 -0.0508 -0.0064
|
||
26 O :fxzz -0.0359 0.0000 -0.0391 -0.0046
|
||
27 O :fxxx -0.8929 0.0080 -1.2980 -0.2021
|
||
28 O :fxyy -0.8929 -0.0241 -1.2980 -0.2021
|
||
29 O :fxzz -0.8722 -0.0000 -1.3864 -0.2095
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py -0.3373 -0.7810 0.5327 0.1608 -0.0012 1.2198 -0.1284
|
||
2 C :py -0.0025 -0.0753 -1.0350 0.1217 -0.1032 2.9054 0.4456
|
||
3 C :py 0.0373 0.3855 4.7629 -0.5898 0.4749 -12.3133 -1.8740
|
||
4 C :py -0.0021 -0.3921 -2.0078 -0.5387 -0.7256 1.2971 -0.1083
|
||
5 C :dyz -0.0039 0.0048 0.0107 0.0915 -0.4040 -0.0314 -0.4666
|
||
6 C :dyz -0.0190 -0.0109 -0.0404 -0.4559 2.0791 0.1873 2.8514
|
||
7 C :dyz -0.0316 0.0242 0.0219 0.1700 -1.6665 -0.0815 -1.3002
|
||
8 C :fxxy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101
|
||
9 C :fyyy -0.0005 -0.0031 -0.0264 0.0036 -0.0035 0.0658 0.0101
|
||
10 C :fyzz -0.0014 -0.0017 -0.0267 0.0069 0.0013 0.0626 0.0047
|
||
11 C :fxxy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644
|
||
12 C :fyyy -0.0031 -0.0431 -0.4889 0.0693 -0.0458 1.3261 0.1644
|
||
13 C :fyzz -0.0099 -0.0376 -0.4901 0.0447 -0.0813 1.3422 0.2524
|
||
14 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331
|
||
15 C :g500 0.0002 0.0019 0.0044 0.0451 -0.1902 -0.0169 -0.2331
|
||
16 C :g500 -0.0006 0.0016 0.0044 0.0410 -0.1946 -0.0156 -0.2514
|
||
17 O :py -0.8331 0.4302 -0.0031 -0.6750 -0.0001 0.1367 -0.1687
|
||
18 O :py 0.0015 0.0676 0.0361 1.2722 0.2929 -0.1605 -0.1905
|
||
19 O :py 0.0237 -0.2663 -0.1245 -4.8767 -1.1154 0.6104 0.6332
|
||
20 O :py -0.0458 0.2169 0.1311 2.0684 1.3422 -0.2020 0.8476
|
||
21 O :dyz 0.0026 0.0009 -0.0023 0.0011 0.0044 0.0018 -0.0546
|
||
22 O :dyz 0.0044 0.0040 0.0001 0.0038 0.0232 0.0020 0.1239
|
||
23 O :dyz 0.0213 0.0074 -0.0085 -0.0224 -0.0703 -0.0130 -1.1095
|
||
24 O :fxxy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023
|
||
25 O :fyyy -0.0004 0.0013 0.0001 0.0211 0.0052 -0.0018 -0.0023
|
||
26 O :fyzz -0.0009 0.0011 0.0003 0.0193 0.0016 -0.0011 -0.0028
|
||
27 O :fxxy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767
|
||
28 O :fyyy -0.0025 0.0301 0.0110 0.5360 0.1211 -0.0596 -0.0767
|
||
29 O :fyzz -0.0065 0.0297 0.0170 0.5454 0.1303 -0.0674 -0.0756
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py 0.0463 0.0000 0.0611 -1.0288
|
||
2 C :py -0.1948 -0.0000 0.0633 2.5295
|
||
3 C :py 0.9658 -0.0000 -0.0741 -11.7078
|
||
4 C :py 0.0125 -0.0000 0.4936 1.3373
|
||
5 C :dyz -0.8444 0.0000 0.5782 0.0090
|
||
6 C :dyz 5.1134 -0.0000 -3.6122 -0.1105
|
||
7 C :dyz -0.7774 -0.0000 0.9790 0.0422
|
||
8 C :fxxy -0.0085 0.0687 0.0035 0.0956
|
||
9 C :fyyy -0.0085 -0.0229 0.0035 0.0956
|
||
10 C :fyzz -0.0014 0.0000 -0.0403 0.1010
|
||
11 C :fxxy -0.1002 -0.6446 -0.0967 1.6986
|
||
12 C :fyyy -0.1002 0.2149 -0.0967 1.6986
|
||
13 C :fyzz -0.1669 0.0000 0.3040 1.6528
|
||
14 C :g500 -0.4359 -0.0014 0.2931 0.0061
|
||
15 C :g500 -0.4359 0.0005 0.2931 0.0061
|
||
16 C :g500 -0.4312 0.0000 0.3052 0.0106
|
||
17 O :py -0.4041 -0.0000 -0.5110 -0.0872
|
||
18 O :py -2.0941 -0.0000 -3.1032 -0.5190
|
||
19 O :py 7.7598 0.0000 11.4160 1.8755
|
||
20 O :py -0.7851 0.0000 -1.6749 -0.2607
|
||
21 O :dyz 0.0317 0.0000 -0.0120 0.0042
|
||
22 O :dyz -0.0897 -0.0000 0.0596 -0.0357
|
||
23 O :dyz 0.5997 -0.0000 0.1619 0.0797
|
||
24 O :fxxy -0.0329 0.0030 -0.0508 -0.0064
|
||
25 O :fyyy -0.0329 -0.0010 -0.0508 -0.0064
|
||
26 O :fyzz -0.0359 -0.0000 -0.0391 -0.0046
|
||
27 O :fxxy -0.8929 -0.0241 -1.2980 -0.2021
|
||
28 O :fyyy -0.8929 0.0080 -1.2980 -0.2021
|
||
29 O :fyzz -0.8722 -0.0000 -1.3864 -0.2095
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy -0.4016 -0.0652 -1.1513 0.1311 0.8776 2.5313 -0.2751
|
||
2 C :dxy 2.0740 0.3475 6.9538 -0.7788 -3.8593 -11.5419 1.2523
|
||
3 C :dxy -1.2997 -0.3475 -1.2256 0.2599 0.4051 1.0019 -0.2594
|
||
4 C :fxyz -0.0001 -0.0231 -0.0048 -0.1043 -0.0261 0.0168 -0.0131
|
||
5 C :fxyz -0.0051 0.2028 0.0712 1.0574 0.3153 -0.1506 -0.1492
|
||
6 C :g500 -0.1933 -0.0300 -0.5931 0.0670 0.4372 1.2018 -0.1316
|
||
7 C :g500 -0.1933 -0.0300 -0.5931 0.0670 0.4372 1.2018 -0.1316
|
||
8 C :g500 -0.1928 -0.0312 -0.5955 0.0633 0.3010 1.2789 -0.1062
|
||
9 O :dxy -0.0076 0.0798 -0.0065 -0.0177 0.0173 0.0049 -0.0163
|
||
10 O :dxy 0.0164 -0.2487 0.0343 0.0349 -0.2477 -0.0380 -0.9722
|
||
11 O :dxy -0.0443 1.0155 -0.0063 -0.5201 0.0245 0.0460 0.8058
|
||
12 O :fxyz 0.0017 -0.0009 0.0036 0.0045 -0.0778 0.0346 0.0156
|
||
13 O :fxyz -0.0018 -0.0021 -0.0316 -0.0652 0.9125 -0.4298 -0.1841
|
||
14 O :g500 -0.0020 0.0155 -0.0025 0.0015 0.0032 0.0015 -0.0361
|
||
15 O :g500 -0.0020 0.0155 -0.0025 0.0015 0.0032 0.0015 -0.0361
|
||
16 O :g500 -0.0030 0.0150 -0.0029 -0.0020 0.0017 0.0061 -0.0403
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -0.0000 -0.1220 0.0068
|
||
2 C :dxy 0.0000 0.5603 0.0344
|
||
3 C :dxy -0.0000 0.0318 -0.0587
|
||
4 C :fxyz -0.0000 0.1592 1.1855
|
||
5 C :fxyz 0.0000 0.1077 -0.6387
|
||
6 C :g500 -0.2887 -0.1637 0.0145
|
||
7 C :g500 0.2887 -0.1637 0.0145
|
||
8 C :g500 -0.0000 0.5891 -0.1213
|
||
9 O :dxy 0.0000 -0.0164 -0.0338
|
||
10 O :dxy -0.0000 0.0764 0.0924
|
||
11 O :dxy 0.0000 -0.2051 0.1811
|
||
12 O :fxyz 0.0000 -0.0175 0.0023
|
||
13 O :fxyz 0.0000 0.4480 -0.1537
|
||
14 O :g500 -0.0012 -0.0118 -0.0169
|
||
15 O :g500 0.0012 -0.0118 -0.0169
|
||
16 O :g500 0.0000 0.0511 -0.0196
|
||
|
||
Total CPU time used in SIRIUS : 2.68 seconds
|
||
Total wall time used in SIRIUS : 0.95 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:08:06 2020
|
||
Host name : nazare066.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -113.0932967099862765
|
||
Iter. 1: Coupled cluster CC2 energy : -113.0871338031168420
|
||
Iter. 2: Coupled cluster CC2 energy : -113.1184421443695953
|
||
Iter. 3: Coupled cluster CC2 energy : -113.1519903645007332
|
||
Iter. 4: Coupled cluster CC2 energy : -113.1530279707328077
|
||
Iter. 5: Coupled cluster CC2 energy : -113.1512160173050603
|
||
Iter. 6: Coupled cluster CC2 energy : -113.1522407860107506
|
||
Iter. 7: Coupled cluster CC2 energy : -113.1521346825790886
|
||
Iter. 8: Coupled cluster CC2 energy : -113.1521064193936610
|
||
Iter. 9: Coupled cluster CC2 energy : -113.1521111668299824
|
||
Iter. 10: Coupled cluster CC2 energy : -113.1520992697642640
|
||
Iter. 11: Coupled cluster CC2 energy : -113.1520986535361146
|
||
Iter. 12: Coupled cluster CC2 energy : -113.1520952658607939
|
||
Iter. 13: Coupled cluster CC2 energy : -113.1520936637850667
|
||
Iter. 14: Coupled cluster CC2 energy : -113.1520931032634962
|
||
Iter. 15: Coupled cluster CC2 energy : -113.1520929498711183
|
||
Iter. 16: Coupled cluster CC2 energy : -113.1520929376785460
|
||
Iter. 17: Coupled cluster CC2 energy : -113.1520929463178362
|
||
|
||
CC2 energy converged to within 0.10D-07 is -113.152092946318
|
||
Final 2-norm of the CC vector function: 9.23275990D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5734392092
|
||
|
||
Total MP2 energy: -113.0932967100
|
||
|
||
Total CC2 energy: -113.1520929463
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 118745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
Start vector guessed from diagonal
|
||
... selected element no.276
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2078778595 5.6566443029
|
||
2 0.2421231268 6.5885054305
|
||
3 0.4492377703 12.2243815698
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.944215086845233
|
||
@@ 1 2 -112.909969819478405
|
||
@@ 1 3 -112.702855175998906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6566 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6903 %
|
||
|
||
Double Excitation Contribution : 8.3097 %
|
||
|
||
||T1||/||T2|| : 3.3218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.660186 |
|
||
| 3 3 | 1 1 | 307 | | 0.660186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.132764 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.067476 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.132764 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.067476 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9571
|
||
|
||
Printed all single excitations greater than 0.191510
|
||
|
||
Printed all double excitations greater than 0.057653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0052 %
|
||
|
||
Double Excitation Contribution : 13.9948 %
|
||
|
||
||T1||/||T2|| : 2.4790
|
||
|
||
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 | 223 | | 0.199919 |
|
||
| 2 2 | 1 1 | 276 | | 0.605059 |
|
||
| 3 3 | 1 1 | 307 | | 0.605059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.134562 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.224795 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.134562 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9268
|
||
|
||
Printed all single excitations greater than 0.185478
|
||
|
||
Printed all double excitations greater than 0.074819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9804 %
|
||
|
||
Double Excitation Contribution : 8.0196 %
|
||
|
||
||T1||/||T2|| : 3.3867
|
||
|
||
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 | 221 | | 0.811921 |
|
||
| 1 1 | 2 5 | 222 | | -0.389338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | -0.066938 |
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.103359 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.103359 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.064427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9170
|
||
|
||
Printed all single excitations greater than 0.191813
|
||
|
||
Printed all double excitations greater than 0.056638
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
Start vector guessed from diagonal
|
||
... selected element no.276
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1509276416 4.1069500443
|
||
2 0.1762689794 4.7965229219
|
||
3 0.3653761572 9.9423909936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -113.001165304686651
|
||
@@ 1 2 -112.975823966947928
|
||
@@ 1 3 -112.786716789157580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8022 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4419 % / 0.7559 %
|
||
|
||
||T1||/||T2|| : 6.6708
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.678630 |
|
||
| 3 3 | 1 1 | 307 | | 0.678630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.092431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9642
|
||
|
||
|
||
Printed all single excitations greater than 0.197790
|
||
|
||
|
||
Printed all double excitations greater than 0.029650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4571 % / 2.1619 %
|
||
|
||
||T1||/||T2|| : 6.0977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.679608 |
|
||
| 3 3 | 1 1 | 307 | | -0.679608 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.107390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.197364
|
||
|
||
|
||
Printed all double excitations greater than 0.032367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1770 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6046 % / 1.2184 %
|
||
|
||
||T1||/||T2|| : 7.3386
|
||
|
||
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 | 221 | | -0.501338 |
|
||
| 1 1 | 2 5 | 222 | | 0.633397 |
|
||
| 1 1 | 3 5 | 223 | | -0.529309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | -0.028224 |
|
||
| 2 1 2 1 | 1 2 1 4 | 276 167 | (+) 38117 | 0.027927 |
|
||
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.034922 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | -0.028224 |
|
||
| 3 1 3 1 | 1 2 1 4 | 307 167 | (+) 47138 | 0.027927 |
|
||
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.034922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
|
||
Printed all single excitations greater than 0.198169
|
||
|
||
|
||
Printed all double excitations greater than 0.027003
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
Start vector guessed from diagonal
|
||
... selected element no.157
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2149414382 5.8488540571
|
||
2 0.4096720208 11.1477427592
|
||
3 0.4362974792 11.8722583356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.937151508133852
|
||
@@ 2 2 -112.742420925475074
|
||
@@ 2 3 -112.715795467144048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4650 %
|
||
|
||
Double Excitation Contribution : 7.5350 %
|
||
|
||
||T1||/||T2|| : 3.5031
|
||
|
||
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 | 125 | | 0.937062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.069946 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.107142 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.061313 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.127052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.192317
|
||
|
||
Printed all double excitations greater than 0.054900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4617 %
|
||
|
||
Double Excitation Contribution : 8.5383 %
|
||
|
||
||T1||/||T2|| : 3.2729
|
||
|
||
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 | 156 | | -0.551990 |
|
||
| 1 2 | 2 1 | 157 | | 0.591083 |
|
||
| 1 2 | 3 1 | 158 | | -0.380528 |
|
||
| 2 1 | 1 4 | 94 | | 0.309246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.082678 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.061053 |
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.104124 |
|
||
| 2 1 1 1 | 17 13 4 5 | 110 233 | 52542 | 0.084756 |
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.096891 |
|
||
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.077536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.191271
|
||
|
||
Printed all double excitations greater than 0.058441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5904 %
|
||
|
||
Double Excitation Contribution : 12.4096 %
|
||
|
||
||T1||/||T2|| : 2.6567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | 0.607127 |
|
||
| 2 1 | 1 4 | 94 | | -0.652569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.165992 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.139637 |
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.103000 |
|
||
| 4 1 3 1 | 11 14 1 5 | 221 234 | 52879 | -0.091844 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9277
|
||
|
||
Printed all single excitations greater than 0.187180
|
||
|
||
Printed all double excitations greater than 0.070454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
Start vector guessed from diagonal
|
||
... selected element no.157
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1700645344 4.6276913859
|
||
2 0.3411096669 9.2820662047
|
||
3 0.3866269785 10.5206552579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.982028411921718
|
||
@@ 2 2 -112.810983279384658
|
||
@@ 2 3 -112.765465967819452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5030 % / 1.2222 %
|
||
|
||
||T1||/||T2|| : 7.5475
|
||
|
||
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 | 125 | | 0.946219 |
|
||
| 2 1 | 2 5 | 126 | | -0.203418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039052 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.050789 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.038429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198267
|
||
|
||
|
||
Printed all double excitations greater than 0.026269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8600 % / 2.4859 %
|
||
|
||
||T1||/||T2|| : 5.3747
|
||
|
||
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 | 156 | | -0.206005 |
|
||
| 2 1 | 1 4 | 94 | | -0.890689 |
|
||
| 2 1 | 2 4 | 95 | | 0.213582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.066036 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.063096 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.081189 |
|
||
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.039806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
|
||
Printed all single excitations greater than 0.196626
|
||
|
||
|
||
Printed all double excitations greater than 0.036584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5618 % / 1.6302 %
|
||
|
||
||T1||/||T2|| : 6.6798
|
||
|
||
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 | 156 | | -0.522145 |
|
||
| 1 2 | 2 1 | 157 | | 0.656023 |
|
||
| 1 2 | 3 1 | 158 | | -0.469328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | -0.040018 |
|
||
| 2 1 1 1 | 17 13 4 5 | 110 233 | (+) 52542 | 0.031611 |
|
||
| 2 1 1 1 | 17 13 4 5 | 110 233 | (-) 52542 | -0.035555 |
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.047617 |
|
||
| 4 1 3 1 | 11 14 1 5 | 221 234 | (+) 52879 | -0.036832 |
|
||
| 4 1 3 1 | 11 14 1 5 | 221 234 | (-) 52879 | 0.041692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.197796
|
||
|
||
|
||
Printed all double excitations greater than 0.029611
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2149414382 5.8488540571
|
||
2 0.4096720208 11.1477427592
|
||
3 0.4362974792 11.8722583356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.937151508133837
|
||
@@ 3 2 -112.742420925475088
|
||
@@ 3 3 -112.715795467144048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4650 %
|
||
|
||
Double Excitation Contribution : 7.5350 %
|
||
|
||
||T1||/||T2|| : 3.5031
|
||
|
||
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 | 125 | | 0.937062 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.069946 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.127052 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.061313 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.107142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9562
|
||
|
||
Printed all single excitations greater than 0.192317
|
||
|
||
Printed all double excitations greater than 0.054900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4617 %
|
||
|
||
Double Excitation Contribution : 8.5383 %
|
||
|
||
||T1||/||T2|| : 3.2729
|
||
|
||
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 | 172 | | -0.551990 |
|
||
| 1 3 | 2 1 | 173 | | 0.591083 |
|
||
| 1 3 | 3 1 | 174 | | -0.380528 |
|
||
| 3 1 | 1 4 | 94 | | 0.309246 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.061053 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.082678 |
|
||
| 3 1 1 1 | 16 37 2 5 | 47 257 | 57903 | 0.084756 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.104124 |
|
||
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.077536 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.096891 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.191271
|
||
|
||
Printed all double excitations greater than 0.058441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8723 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5904 %
|
||
|
||
Double Excitation Contribution : 12.4096 %
|
||
|
||
||T1||/||T2|| : 2.6567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | 0.607127 |
|
||
| 3 1 | 1 4 | 94 | | -0.652569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.139637 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.165992 |
|
||
| 4 1 2 1 | 3 38 1 5 | 158 258 | 58240 | -0.091844 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.103000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9277
|
||
|
||
Printed all single excitations greater than 0.187180
|
||
|
||
Printed all double excitations greater than 0.070454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1700645344 4.6276913859
|
||
2 0.3411096669 9.2820662047
|
||
3 0.3866269785 10.5206552579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.982028411921718
|
||
@@ 3 2 -112.810983279384658
|
||
@@ 3 3 -112.765465967819466
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5030 % / 1.2222 %
|
||
|
||
||T1||/||T2|| : 7.5475
|
||
|
||
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 | 125 | | 0.946219 |
|
||
| 3 1 | 2 5 | 126 | | -0.203418 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.038429 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.050789 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.198267
|
||
|
||
|
||
Printed all double excitations greater than 0.026269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6541 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8600 % / 2.4859 %
|
||
|
||
||T1||/||T2|| : 5.3747
|
||
|
||
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 | 172 | | -0.206005 |
|
||
| 3 1 | 1 4 | 94 | | -0.890689 |
|
||
| 3 1 | 2 4 | 95 | | 0.213582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.081189 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.066036 |
|
||
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.039806 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.063096 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
|
||
Printed all single excitations greater than 0.196626
|
||
|
||
|
||
Printed all double excitations greater than 0.036584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5207 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8079 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5618 % / 1.6302 %
|
||
|
||
||T1||/||T2|| : 6.6798
|
||
|
||
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 | 172 | | -0.522145 |
|
||
| 1 3 | 2 1 | 173 | | 0.656023 |
|
||
| 1 3 | 3 1 | 174 | | -0.469328 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 16 37 2 5 | 47 257 | (-) 57903 | -0.035555 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | -0.040018 |
|
||
| 4 1 2 1 | 3 38 1 5 | 158 258 | (-) 58240 | 0.041692 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.047617 |
|
||
| 3 1 2 2 | 28 23 1 1 | 108 178 | (+) 101404 | -0.031611 |
|
||
| 3 1 2 2 | 29 23 1 1 | 109 178 | (+) 101405 | 0.036832 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
|
||
Printed all single excitations greater than 0.197796
|
||
|
||
|
||
Printed all double excitations greater than 0.029611
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1971150745 5.3637740263
|
||
2 0.2078787962 5.6566697920
|
||
3 0.5179340588 14.0937026707
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.954977871798093
|
||
@@ 4 2 -112.944214150136673
|
||
@@ 4 3 -112.634158887471614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1431 %
|
||
|
||
Double Excitation Contribution : 9.8569 %
|
||
|
||
||T1||/||T2|| : 3.0241
|
||
|
||
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 | 112 | | -0.654584 |
|
||
| 3 2 | 1 1 | 81 | | 0.654612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.118067 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.118067 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.118066 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.118068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.189887
|
||
|
||
Printed all double excitations greater than 0.062791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6567 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.3748 %
|
||
|
||
Double Excitation Contribution : 11.6252 %
|
||
|
||
||T1||/||T2|| : 2.7572
|
||
|
||
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 | 112 | | 0.648124 |
|
||
| 3 2 | 1 1 | 81 | | 0.648154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.125941 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.125941 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.134742 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.134743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
Printed all single excitations greater than 0.188016
|
||
|
||
Printed all double excitations greater than 0.068191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.0937 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5056 %
|
||
|
||
Double Excitation Contribution : 12.4944 %
|
||
|
||
||T1||/||T2|| : 2.6464
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 113 | | 0.635932 |
|
||
| 3 2 | 2 1 | 82 | | 0.636262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.145933 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.137018 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.136943 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.145850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9430
|
||
|
||
Printed all single excitations greater than 0.187089
|
||
|
||
Printed all double excitations greater than 0.070695
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1762658743 4.7964384282
|
||
2 0.1955182887 5.3203232734
|
||
3 0.5192476726 14.1294479192
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.975827072037291
|
||
@@ 4 2 -112.956574657634363
|
||
@@ 4 3 -112.632845273721017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7964 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3810 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4571 % / 2.1619 %
|
||
|
||
||T1||/||T2|| : 6.0977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.679640 |
|
||
| 3 2 | 1 1 | 81 | | 0.679582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.051388 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.051392 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.055998 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.055989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.197364
|
||
|
||
|
||
Printed all double excitations greater than 0.032367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5000 % / 2.7177 %
|
||
|
||
||T1||/||T2|| : 5.4844
|
||
|
||
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 | 112 | | 0.678422 |
|
||
| 3 2 | 1 1 | 81 | | -0.678411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.056391 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.056392 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.065605 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.065603 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9672
|
||
|
||
|
||
Printed all single excitations greater than 0.196756
|
||
|
||
|
||
Printed all double excitations greater than 0.035876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1294 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6494 %
|
||
|
||
Double Excitation Contribution (+/-): 1.1840 % / 3.1666 %
|
||
|
||
||T1||/||T2|| : 4.6889
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 113 | | 0.667884 |
|
||
| 3 2 | 2 1 | 82 | | 0.668011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 4 28 1 4 | 4 193 | (+) 78344 | 0.055326 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.074565 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.069909 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (+) 89096 | -0.055315 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.069895 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.074550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
|
||
Printed all single excitations greater than 0.195601
|
||
|
||
|
||
Printed all double excitations greater than 0.041716
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.1520929463178362
|
||
Iter. 1: Coupled cluster CCSD energy : -113.0097692314465831
|
||
Iter. 2: Coupled cluster CCSD energy : -113.0598520946944490
|
||
Iter. 3: Coupled cluster CCSD energy : -113.0751910467268289
|
||
Iter. 4: Coupled cluster CCSD energy : -113.0741024542261783
|
||
Iter. 5: Coupled cluster CCSD energy : -113.0729924843673047
|
||
Iter. 6: Coupled cluster CCSD energy : -113.0724771867891292
|
||
Iter. 7: Coupled cluster CCSD energy : -113.0721383135653468
|
||
Iter. 8: Coupled cluster CCSD energy : -113.0721279351489557
|
||
Iter. 9: Coupled cluster CCSD energy : -113.0721184751544115
|
||
Iter. 10: Coupled cluster CCSD energy : -113.0721215788991572
|
||
Iter. 11: Coupled cluster CCSD energy : -113.0721159884646170
|
||
Iter. 12: Coupled cluster CCSD energy : -113.0721167047810241
|
||
Iter. 13: Coupled cluster CCSD energy : -113.0721160812128403
|
||
Iter. 14: Coupled cluster CCSD energy : -113.0721159146878136
|
||
Iter. 15: Coupled cluster CCSD energy : -113.0721158627534351
|
||
Iter. 16: Coupled cluster CCSD energy : -113.0721159100791198
|
||
Iter. 17: Coupled cluster CCSD energy : -113.0721159047477897
|
||
|
||
CCSD energy converged to within 0.10D-07 is -113.072115904748
|
||
Final 2-norm of the CC vector function: 9.34693169D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5734392092
|
||
|
||
Total RSTAR energy: -113.1520929463
|
||
|
||
Total CCSD energy: -113.0721159047
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 118745
|
||
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 0.1556263446 4.2348082548
|
||
2 0.2675000249 7.2790459549
|
||
3 0.4710094567 12.8168192936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.916489560196055
|
||
@@ 1 2 -112.804615879804871
|
||
@@ 1 3 -112.601106448017006
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6801 %
|
||
|
||
Double Excitation Contribution : 8.3199 %
|
||
|
||
||T1||/||T2|| : 3.3195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.661357 |
|
||
| 3 3 | 1 1 | 307 | | 0.661357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.136110 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.136110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
Printed all single excitations greater than 0.191499
|
||
|
||
Printed all double excitations greater than 0.057689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3645 %
|
||
|
||
Double Excitation Contribution : 8.6355 %
|
||
|
||
||T1||/||T2|| : 3.2527
|
||
|
||
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 | 222 | | -0.228608 |
|
||
| 1 1 | 3 5 | 223 | | 0.305100 |
|
||
| 2 2 | 1 1 | 276 | | 0.584648 |
|
||
| 3 3 | 1 1 | 307 | | 0.584648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.117076 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.121951 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.117076 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.070951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
Printed all single excitations greater than 0.191170
|
||
|
||
Printed all double excitations greater than 0.058772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9055 %
|
||
|
||
Double Excitation Contribution : 9.0945 %
|
||
|
||
||T1||/||T2|| : 3.1616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 166 | | 0.207442 |
|
||
| 1 1 | 1 5 | 221 | | 0.846882 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 4 | 223 166 | 24919 | -0.063574 |
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | 38116 | 0.077121 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | 47137 | 0.077121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8810
|
||
|
||
Printed all single excitations greater than 0.190689
|
||
|
||
Printed all double excitations greater than 0.060314
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
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 0.1056971352 2.8761653556
|
||
2 0.1317983059 3.5864143399
|
||
3 0.3441925397 9.3659554399
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.966418769556924
|
||
@@ 1 2 -112.940317598853099
|
||
@@ 1 3 -112.727923365051282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.8365 % / 0.8040 %
|
||
|
||
||T1||/||T2|| : 7.7431
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.680792 |
|
||
| 3 3 | 1 1 | 307 | | 0.680792 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.064467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.198353
|
||
|
||
|
||
Printed all double excitations greater than 0.025617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2679 % / 1.8086 %
|
||
|
||
||T1||/||T2|| : 6.8673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.682502 |
|
||
| 3 3 | 1 1 | 307 | | -0.682502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.091011 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.197913
|
||
|
||
|
||
Printed all double excitations greater than 0.028820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3660 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4951 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2893 % / 1.2156 %
|
||
|
||
||T1||/||T2|| : 8.0900
|
||
|
||
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 | 221 | | -0.496577 |
|
||
| 1 1 | 2 5 | 222 | | 0.585197 |
|
||
| 1 1 | 3 5 | 223 | | -0.590876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.025471 |
|
||
| 2 1 2 1 | 1 3 1 4 | 276 168 | (-) 38118 | -0.024552 |
|
||
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.025471 |
|
||
| 3 1 3 1 | 1 3 1 4 | 307 168 | (-) 47139 | -0.024552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
|
||
Printed all single excitations greater than 0.198489
|
||
|
||
|
||
Printed all double excitations greater than 0.024535
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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 0.1891670106 5.1474962041
|
||
2 0.3663447479 9.9687476878
|
||
3 0.4097118028 11.1488252815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.882948894191671
|
||
@@ 2 2 -112.705771156869872
|
||
@@ 2 3 -112.662404101941476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6293 %
|
||
|
||
Double Excitation Contribution : 6.3707 %
|
||
|
||
||T1||/||T2|| : 3.8337
|
||
|
||
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 | 125 | | 0.940520 |
|
||
| 2 1 | 2 5 | 126 | | -0.197048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.068872 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.062612 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090222 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.052981 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.086419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193525
|
||
|
||
Printed all double excitations greater than 0.050480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8706 %
|
||
|
||
Double Excitation Contribution : 10.1294 %
|
||
|
||
||T1||/||T2|| : 2.9786
|
||
|
||
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 | 156 | | -0.501186 |
|
||
| 1 2 | 2 1 | 157 | | 0.583966 |
|
||
| 1 2 | 3 1 | 158 | | -0.481363 |
|
||
| 2 1 | 1 4 | 94 | | 0.222231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.109651 |
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.086476 |
|
||
| 2 1 1 1 | 13 16 3 5 | 75 236 | 53185 | 0.081465 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.083690 |
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.100088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.189600
|
||
|
||
Printed all double excitations greater than 0.063653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.6810 %
|
||
|
||
Double Excitation Contribution : 34.3190 %
|
||
|
||
||T1||/||T2|| : 1.3834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 1 | 157 | | 0.250733 |
|
||
| 1 2 | 3 1 | 158 | | -0.176407 |
|
||
| 2 1 | 1 4 | 94 | | -0.708902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.360669 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.167625 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.175456 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | 101342 | -0.144598 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.236145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9285
|
||
|
||
Printed all single excitations greater than 0.162088
|
||
|
||
Printed all double excitations greater than 0.117165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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 0.1404417519 3.8216144695
|
||
2 0.3181657516 8.6577305088
|
||
3 0.3403790900 9.2621861953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.931674152867501
|
||
@@ 2 2 -112.753950153164311
|
||
@@ 2 3 -112.731736814738909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2427 % / 1.1800 %
|
||
|
||
||T1||/||T2|| : 8.3239
|
||
|
||
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 | 125 | | 0.949976 |
|
||
| 2 1 | 2 5 | 126 | | -0.215687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.024330 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.037950 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.040068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198572
|
||
|
||
|
||
Printed all double excitations greater than 0.023856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3247 % / 2.8671 %
|
||
|
||
||T1||/||T2|| : 5.5072
|
||
|
||
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 | 156 | | -0.337165 |
|
||
| 1 2 | 2 1 | 157 | | 0.347418 |
|
||
| 1 2 | 3 1 | 158 | | -0.361082 |
|
||
| 2 1 | 1 4 | 94 | | -0.727948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.074714 |
|
||
| 1 1 2 1 | 46 21 1 4 | 201 186 | (-) 42011 | -0.039669 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.051414 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.064724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.196782
|
||
|
||
|
||
Printed all double excitations greater than 0.035732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3184 % / 2.9164 %
|
||
|
||
||T1||/||T2|| : 5.4693
|
||
|
||
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 | 156 | | -0.422405 |
|
||
| 1 2 | 2 1 | 157 | | 0.539990 |
|
||
| 1 2 | 3 1 | 158 | | -0.461808 |
|
||
| 2 1 | 1 4 | 94 | | 0.484689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.054880 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.049280 |
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | (-) 52848 | 0.041123 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.045358 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.059190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.196739
|
||
|
||
|
||
Printed all double excitations greater than 0.035971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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 0.1891670106 5.1474962041
|
||
2 0.3663447479 9.9687476878
|
||
3 0.4097118028 11.1488252815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.882948894191671
|
||
@@ 3 2 -112.705771156869872
|
||
@@ 3 3 -112.662404101941476
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.6293 %
|
||
|
||
Double Excitation Contribution : 6.3707 %
|
||
|
||
||T1||/||T2|| : 3.8337
|
||
|
||
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 | 125 | | 0.940520 |
|
||
| 3 1 | 2 5 | 126 | | -0.197048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.068872 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.086419 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.052981 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090222 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.062612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.193525
|
||
|
||
Printed all double excitations greater than 0.050480
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9687 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8706 %
|
||
|
||
Double Excitation Contribution : 10.1294 %
|
||
|
||
||T1||/||T2|| : 2.9786
|
||
|
||
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 | 172 | | -0.501186 |
|
||
| 1 3 | 2 1 | 173 | | 0.583966 |
|
||
| 1 3 | 3 1 | 174 | | -0.481363 |
|
||
| 3 1 | 1 4 | 94 | | 0.222231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.083690 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.109651 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.086476 |
|
||
| 3 1 1 1 | 12 40 3 5 | 74 260 | 58608 | 0.081465 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.100088 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9573
|
||
|
||
Printed all single excitations greater than 0.189600
|
||
|
||
Printed all double excitations greater than 0.063653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1488 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.6810 %
|
||
|
||
Double Excitation Contribution : 34.3190 %
|
||
|
||
||T1||/||T2|| : 1.3834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 1 | 173 | | 0.250733 |
|
||
| 1 3 | 3 1 | 174 | | -0.176407 |
|
||
| 3 1 | 1 4 | 94 | | -0.708902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.175456 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.167625 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.360669 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.236145 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | 94336 | -0.144598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9285
|
||
|
||
Printed all single excitations greater than 0.162088
|
||
|
||
Printed all double excitations greater than 0.117165
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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 0.1404417519 3.8216144695
|
||
2 0.3181657516 8.6577305088
|
||
3 0.3403790900 9.2621861953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.931674152867501
|
||
@@ 3 2 -112.753950153164325
|
||
@@ 3 3 -112.731736814738909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5773 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2427 % / 1.1800 %
|
||
|
||
||T1||/||T2|| : 8.3239
|
||
|
||
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 | 125 | | 0.949976 |
|
||
| 3 1 | 2 5 | 126 | | -0.215687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.040068 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.037950 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.024330 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9760
|
||
|
||
|
||
Printed all single excitations greater than 0.198572
|
||
|
||
|
||
Printed all double excitations greater than 0.023856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6577 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8081 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3247 % / 2.8671 %
|
||
|
||
||T1||/||T2|| : 5.5072
|
||
|
||
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 | 172 | | -0.337165 |
|
||
| 1 3 | 2 1 | 173 | | 0.347418 |
|
||
| 1 3 | 3 1 | 174 | | -0.361082 |
|
||
| 3 1 | 1 4 | 94 | | -0.727948 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.074714 |
|
||
| 1 1 3 1 | 30 21 1 4 | 201 186 | (-) 42011 | -0.039669 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.064724 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.051414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9532
|
||
|
||
|
||
Printed all single excitations greater than 0.196782
|
||
|
||
|
||
Printed all double excitations greater than 0.035732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7652 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3184 % / 2.9164 %
|
||
|
||
||T1||/||T2|| : 5.4693
|
||
|
||
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 | 172 | | -0.422405 |
|
||
| 1 3 | 2 1 | 173 | | 0.539990 |
|
||
| 1 3 | 3 1 | 174 | | -0.461808 |
|
||
| 3 1 | 1 4 | 94 | | 0.484689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.049280 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.054880 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | (-) 58271 | 0.041123 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.059190 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.045358 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9648
|
||
|
||
|
||
Printed all single excitations greater than 0.196739
|
||
|
||
|
||
Printed all double excitations greater than 0.035971
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
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 0.1524914103 4.1495023544
|
||
2 0.1556269234 4.2348240058
|
||
3 0.5211994951 14.1825597124
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.919624494448072
|
||
@@ 4 2 -112.916488981357062
|
||
@@ 4 3 -112.550916409603630
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1170 %
|
||
|
||
Double Excitation Contribution : 8.8830 %
|
||
|
||
||T1||/||T2|| : 3.2027
|
||
|
||
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 | 112 | | -0.659313 |
|
||
| 3 2 | 1 1 | 81 | | 0.659313 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.112289 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.112289 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.112289 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.112289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.190910
|
||
|
||
Printed all double excitations greater than 0.059609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.2570 %
|
||
|
||
Double Excitation Contribution : 11.7430 %
|
||
|
||
||T1||/||T2|| : 2.7415
|
||
|
||
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 | 112 | | 0.648890 |
|
||
| 3 2 | 1 1 | 81 | | 0.648894 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.127052 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.127051 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.140036 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.140037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9558
|
||
|
||
Printed all single excitations greater than 0.187890
|
||
|
||
Printed all double excitations greater than 0.068536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9528 %
|
||
|
||
Double Excitation Contribution : 9.0472 %
|
||
|
||
||T1||/||T2|| : 3.1707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 113 | | 0.653754 |
|
||
| 3 2 | 2 1 | 82 | | 0.653893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.112847 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.081788 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.081771 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.112822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9454
|
||
|
||
Printed all single excitations greater than 0.190738
|
||
|
||
Printed all double excitations greater than 0.060157
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
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 0.1317981562 3.5864102658
|
||
2 0.1467319920 3.9927806113
|
||
3 0.5197623609 14.1434532993
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.940317748574060
|
||
@@ 4 2 -112.925383912706195
|
||
@@ 4 3 -112.552353543885587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9236 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2679 % / 1.8085 %
|
||
|
||
||T1||/||T2|| : 6.8673
|
||
|
||
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 | 112 | | 0.682501 |
|
||
| 3 2 | 1 1 | 81 | | 0.682501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.039956 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.039956 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.051053 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.051053 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9695
|
||
|
||
|
||
Printed all single excitations greater than 0.197913
|
||
|
||
|
||
Printed all double excitations greater than 0.028819
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2539 % / 2.5583 %
|
||
|
||
||T1||/||T2|| : 5.8787
|
||
|
||
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 | 112 | | 0.681077 |
|
||
| 3 2 | 1 1 | 81 | | -0.681077 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.047619 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.047619 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.065799 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.065799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9700
|
||
|
||
|
||
Printed all single excitations greater than 0.197168
|
||
|
||
|
||
Printed all double excitations greater than 0.033540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1435 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3651 % / 2.4307 %
|
||
|
||
||T1||/||T2|| : 5.8965
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 113 | | 0.676129 |
|
||
| 3 2 | 2 1 | 82 | | 0.676231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.056969 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.043958 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.043951 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.056961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
|
||
Printed all single excitations greater than 0.197184
|
||
|
||
|
||
Printed all double excitations greater than 0.033441
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.0721159047477897
|
||
Iter. 1: Coupled cluster CC3 energy : -113.1321379387557897
|
||
Iter. 2: Coupled cluster CC3 energy : -113.1239594372896704
|
||
Iter. 3: Coupled cluster CC3 energy : -113.1282560981030798
|
||
Iter. 4: Coupled cluster CC3 energy : -113.1307336698985040
|
||
Iter. 5: Coupled cluster CC3 energy : -113.1305953882227868
|
||
Iter. 6: Coupled cluster CC3 energy : -113.1307179472159987
|
||
Iter. 7: Coupled cluster CC3 energy : -113.1307568279217008
|
||
Iter. 8: Coupled cluster CC3 energy : -113.1307575463470698
|
||
Iter. 9: Coupled cluster CC3 energy : -113.1307584044334504
|
||
Iter. 10: Coupled cluster CC3 energy : -113.1307581775119218
|
||
Iter. 11: Coupled cluster CC3 energy : -113.1307588190633879
|
||
Iter. 12: Coupled cluster CC3 energy : -113.1307592677169538
|
||
Iter. 13: Coupled cluster CC3 energy : -113.1307593118063295
|
||
Iter. 14: Coupled cluster CC3 energy : -113.1307593920250554
|
||
Iter. 15: Coupled cluster CC3 energy : -113.1307593996323817
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.130759399632
|
||
Final 2-norm of the CC vector function: 1.04191338D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.5734392092
|
||
|
||
Total RSTAR energy: -113.0721159047
|
||
|
||
Total CC3 energy: -113.1307593996
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 118745
|
||
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= 0.471009
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1707135174 4.6453511113
|
||
2 0.2760536851 7.5118028886
|
||
3 0.3971972056 10.8082857699
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.960045882250171
|
||
@@ 1 2 -112.854705714503964
|
||
@@ 1 3 -112.733562193988206
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.2147 %
|
||
|
||
Double Excitation Contribution : 14.7853 %
|
||
|
||
||T1||/||T2|| : 2.4007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.637303 |
|
||
| 3 3 | 1 1 | 307 | | 0.637303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.200526 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.099800 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.200526 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.099800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9553
|
||
|
||
Printed all single excitations greater than 0.184624
|
||
|
||
Printed all double excitations greater than 0.076903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 62.8484 %
|
||
|
||
Double Excitation Contribution : 37.1516 %
|
||
|
||
||T1||/||T2|| : 1.3006
|
||
|
||
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 | 221 | | 0.179913 |
|
||
| 1 1 | 2 5 | 222 | | -0.260828 |
|
||
| 1 1 | 3 5 | 223 | | 0.301453 |
|
||
| 2 2 | 1 1 | 276 | | 0.433406 |
|
||
| 3 3 | 1 1 | 307 | | 0.433406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.242386 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.126879 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.382868 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.242386 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.126879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9291
|
||
|
||
Printed all single excitations greater than 0.158554
|
||
|
||
Printed all double excitations greater than 0.121904
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 22.7815 %
|
||
|
||
Double Excitation Contribution : 77.2185 %
|
||
|
||
||T1||/||T2|| : 0.5432
|
||
|
||
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 | 221 | | -0.158411 |
|
||
| 1 1 | 2 5 | 222 | | 0.282711 |
|
||
| 1 1 | 3 5 | 223 | | -0.169569 |
|
||
| 2 2 | 2 1 | 277 | | 0.180605 |
|
||
| 3 3 | 2 1 | 308 | | 0.180605 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.562001 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.488777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8682
|
||
|
||
Printed all single excitations greater than 0.095460
|
||
|
||
Printed all double excitations greater than 0.175748
|
||
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= 0.397197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171746 4.673434
|
||
2 0.272606 7.417998
|
||
3 0.422179 11.488071
|
||
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= 0.422179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171407 4.664225
|
||
2 0.273468 7.441436
|
||
3 0.415128 11.296198
|
||
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= 0.415128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171507 4.666930
|
||
2 0.273200 7.434157
|
||
3 0.417246 11.353848
|
||
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= 0.417246
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171478 4.666154
|
||
2 0.273278 7.436263
|
||
3 0.416622 11.336852
|
||
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= 0.416622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171482 4.666272
|
||
2 0.273256 7.435662
|
||
3 0.416808 11.341909
|
||
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= 0.416808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171481 4.666237
|
||
2 0.273261 7.435819
|
||
3 0.416757 11.340524
|
||
|
||
Converged root to diff. 0.000051 for root 3 in 7 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.714002799609119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6662 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.7745 %
|
||
|
||
Double Excitation Contribution : 14.2255 %
|
||
|
||
||T1||/||T2|| : 2.4555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.639497 |
|
||
| 3 3 | 1 1 | 307 | | 0.639497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.195214 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.097037 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.195214 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.097037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9555
|
||
|
||
Printed all single excitations greater than 0.185229
|
||
|
||
Printed all double excitations greater than 0.075433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 69.0352 %
|
||
|
||
Double Excitation Contribution : 30.9648 %
|
||
|
||
||T1||/||T2|| : 1.4931
|
||
|
||
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 | 221 | | 0.179810 |
|
||
| 1 1 | 2 5 | 222 | | -0.256460 |
|
||
| 1 1 | 3 5 | 223 | | 0.302958 |
|
||
| 2 2 | 1 1 | 276 | | 0.469898 |
|
||
| 3 3 | 1 1 | 307 | | 0.469898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.225982 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.115830 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.330605 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.225982 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.115830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9326
|
||
|
||
Printed all single excitations greater than 0.166175
|
||
|
||
Printed all double excitations greater than 0.111292
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3405 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.9679 %
|
||
|
||
Double Excitation Contribution : 74.0321 %
|
||
|
||
||T1||/||T2|| : 0.5923
|
||
|
||
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 | 221 | | -0.244258 |
|
||
| 1 1 | 2 5 | 222 | | 0.326829 |
|
||
| 1 1 | 3 5 | 223 | | -0.175609 |
|
||
| 2 2 | 2 1 | 277 | | 0.146051 |
|
||
| 3 3 | 2 1 | 308 | | 0.146051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.396117 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.634578 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8942
|
||
|
||
Printed all single excitations greater than 0.101917
|
||
|
||
Printed all double excitations greater than 0.172084
|
||
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= 0.273261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173228 4.713784
|
||
2 0.270523 7.361294
|
||
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= 0.270523
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173260 4.714644
|
||
2 0.270503 7.360762
|
||
|
||
Converged root to diff. 0.000020 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.860256358620830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.9362 %
|
||
|
||
Double Excitation Contribution : 13.0638 %
|
||
|
||
||T1||/||T2|| : 2.5797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.644023 |
|
||
| 3 3 | 1 1 | 307 | | 0.644023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.183894 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.090959 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.183894 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.090959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
Printed all single excitations greater than 0.186479
|
||
|
||
Printed all double excitations greater than 0.072288
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.3772 %
|
||
|
||
Double Excitation Contribution : 22.6228 %
|
||
|
||
||T1||/||T2|| : 1.8494
|
||
|
||
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 | 221 | | 0.178236 |
|
||
| 1 1 | 2 5 | 222 | | -0.247625 |
|
||
| 1 1 | 3 5 | 223 | | 0.301905 |
|
||
| 2 2 | 1 1 | 276 | | 0.517076 |
|
||
| 3 3 | 1 1 | 307 | | 0.517076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.197138 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | 0.097238 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.251441 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.197138 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.097238 |
|
||
| 2 3 3 2 | 1 1 1 1 | 112 81 | 114552 | -0.114247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9444
|
||
|
||
Printed all single excitations greater than 0.175929
|
||
|
||
Printed all double excitations greater than 0.095127
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173260
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174255 4.741712
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.174255
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.174244 4.741423
|
||
|
||
Converged root to diff. 0.000011 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.956515303247329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5061 %
|
||
|
||
Double Excitation Contribution : 12.4939 %
|
||
|
||
||T1||/||T2|| : 2.6465
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.646237 |
|
||
| 3 3 | 1 1 | 307 | | 0.646237 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | 0.178157 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.087797 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.178157 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.087797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.187089
|
||
|
||
Printed all double excitations greater than 0.070693
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
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= 0.344193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1317882733 3.5861413404
|
||
2 0.1541752962 4.1953232206
|
||
3 0.3399700338 9.2510552108
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.998971126286591
|
||
@@ 1 2 -112.976584103431037
|
||
@@ 1 3 -112.790789365789209
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8771 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1544 % / 0.9685 %
|
||
|
||
||T1||/||T2|| : 5.5697
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.675600 |
|
||
| 3 3 | 1 1 | 307 | | 0.675600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.119121 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.196852
|
||
|
||
|
||
Printed all double excitations greater than 0.035344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3008 % / 3.7652 %
|
||
|
||
||T1||/||T2|| : 4.8574
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.675446 |
|
||
| 3 3 | 1 1 | 307 | | -0.675446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.151020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.195892
|
||
|
||
|
||
Printed all double excitations greater than 0.040328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8688 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3775 % / 1.7537 %
|
||
|
||
||T1||/||T2|| : 6.7766
|
||
|
||
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 | 221 | | -0.505863 |
|
||
| 1 1 | 2 5 | 222 | | 0.598438 |
|
||
| 1 1 | 3 5 | 223 | | -0.559595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.032461 |
|
||
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.032461 |
|
||
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.029881 |
|
||
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.029881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.197857
|
||
|
||
|
||
Printed all double excitations greater than 0.029197
|
||
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= 0.339970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131769 3.585614
|
||
2 0.154186 4.195624
|
||
3 0.340018 9.252368
|
||
|
||
Converged root to diff. -0.000048 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.790741113442621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8901 %
|
||
|
||
Double Excitation Contribution (+/-): 2.1418 % / 0.9680 %
|
||
|
||
||T1||/||T2|| : 5.5817
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.675649 |
|
||
| 3 3 | 1 1 | 307 | | 0.675649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.118692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
|
||
Printed all single excitations greater than 0.196866
|
||
|
||
|
||
Printed all double excitations greater than 0.035270
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1956 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9494 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3005 % / 3.7501 %
|
||
|
||
||T1||/||T2|| : 4.8670
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.675503 |
|
||
| 3 3 | 1 1 | 307 | | -0.675503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.150622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9671
|
||
|
||
|
||
Printed all single excitations greater than 0.195907
|
||
|
||
|
||
Printed all double excitations greater than 0.040252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8700 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3772 % / 1.7528 %
|
||
|
||
||T1||/||T2|| : 6.7786
|
||
|
||
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 | 221 | | -0.505854 |
|
||
| 1 1 | 2 5 | 222 | | 0.598457 |
|
||
| 1 1 | 3 5 | 223 | | -0.559606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 2 1 4 | 276 167 | (-) 38117 | 0.032446 |
|
||
| 3 1 3 1 | 1 2 1 4 | 307 167 | (-) 47138 | 0.032446 |
|
||
| 2 2 1 1 | 1 1 5 4 | 125 94 | (-) 64797 | -0.029880 |
|
||
| 3 3 1 1 | 1 1 5 4 | 125 94 | (-) 90448 | -0.029880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9649
|
||
|
||
|
||
Printed all single excitations greater than 0.197859
|
||
|
||
|
||
Printed all double excitations greater than 0.029189
|
||
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= 0.154186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131026 3.565408
|
||
2 0.154571 4.206081
|
||
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= 0.154571
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131030 3.565517
|
||
2 0.154574 4.206171
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.976185450280994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5655 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3211 %
|
||
|
||
Double Excitation Contribution (+/-): 1.7167 % / 0.9622 %
|
||
|
||
||T1||/||T2|| : 6.0274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.677292 |
|
||
| 3 3 | 1 1 | 307 | | 0.677292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.102773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9633
|
||
|
||
|
||
Printed all single excitations greater than 0.197303
|
||
|
||
|
||
Printed all double excitations greater than 0.032735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2062 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4811 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2976 % / 3.2213 %
|
||
|
||
||T1||/||T2|| : 5.2362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.677555 |
|
||
| 3 3 | 1 1 | 307 | | -0.677555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | -0.135335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.196450
|
||
|
||
|
||
Printed all double excitations greater than 0.037518
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.131030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130966 3.563770
|
||
|
||
Converged root to diff. 0.000064 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.999793263742134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3592 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6794 % / 0.9614 %
|
||
|
||
||T1||/||T2|| : 6.0718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.677436 |
|
||
| 3 3 | 1 1 | 307 | | 0.677436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.101280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.197342
|
||
|
||
|
||
Printed all double excitations greater than 0.032501
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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= 0.409712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1961584376 5.3377426116
|
||
2 0.3435678550 9.3489569053
|
||
3 0.3860011232 10.5036248681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.934600962029748
|
||
@@ 2 2 -112.787191544605250
|
||
@@ 2 3 -112.744758276459038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8703 %
|
||
|
||
Double Excitation Contribution : 10.1297 %
|
||
|
||
||T1||/||T2|| : 2.9786
|
||
|
||
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 | 125 | | 0.925861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.078133 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.099729 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.122037 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.073842 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.128187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.189600
|
||
|
||
Printed all double excitations greater than 0.063654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3746 %
|
||
|
||
Double Excitation Contribution : 65.6254 %
|
||
|
||
||T1||/||T2|| : 0.7237
|
||
|
||
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 | 156 | | 0.132452 |
|
||
| 2 1 | 1 4 | 94 | | -0.527184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.555239 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.288429 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.170740 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.345956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9142
|
||
|
||
Printed all single excitations greater than 0.117260
|
||
|
||
Printed all double excitations greater than 0.162019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.6417 %
|
||
|
||
Double Excitation Contribution : 19.3583 %
|
||
|
||
||T1||/||T2|| : 2.0410
|
||
|
||
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 | 156 | | -0.491497 |
|
||
| 1 2 | 2 1 | 157 | | 0.561831 |
|
||
| 1 2 | 3 1 | 158 | | -0.470797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.101293 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.088479 |
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.110862 |
|
||
| 2 1 1 1 | 13 16 3 5 | 75 236 | 53185 | 0.092848 |
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.124029 |
|
||
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.160778 |
|
||
| 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | 0.111706 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.173592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.179601
|
||
|
||
Printed all double excitations greater than 0.087996
|
||
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= 0.386001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196329 5.342380
|
||
2 0.344838 9.383527
|
||
3 0.386165 10.508093
|
||
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= 0.386165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196327 5.342335
|
||
2 0.344828 9.383253
|
||
3 0.386164 10.508048
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.744595732629392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0171 %
|
||
|
||
Double Excitation Contribution : 9.9829 %
|
||
|
||
||T1||/||T2|| : 3.0028
|
||
|
||
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 | 125 | | 0.926607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.078033 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.098646 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.120336 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.072003 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.127149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.189755
|
||
|
||
Printed all double excitations greater than 0.063192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.9259 %
|
||
|
||
Double Excitation Contribution : 65.0741 %
|
||
|
||
||T1||/||T2|| : 0.7326
|
||
|
||
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 | 156 | | 0.137548 |
|
||
| 2 1 | 1 4 | 94 | | -0.529014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.551542 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.283370 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.174009 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.346169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9129
|
||
|
||
Printed all single excitations greater than 0.118196
|
||
|
||
Printed all double excitations greater than 0.161337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7144 %
|
||
|
||
Double Excitation Contribution : 19.2856 %
|
||
|
||
||T1||/||T2|| : 2.0458
|
||
|
||
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 | 156 | | -0.490858 |
|
||
| 1 2 | 2 1 | 157 | | 0.562596 |
|
||
| 1 2 | 3 1 | 158 | | -0.470382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.106437 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.090112 |
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | 0.109559 |
|
||
| 2 1 1 1 | 13 16 3 5 | 75 236 | 53185 | 0.092249 |
|
||
| 1 1 2 1 | 35 14 1 5 | 190 234 | 52848 | -0.123157 |
|
||
| 4 3 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.157521 |
|
||
| 2 3 3 1 | 29 4 1 5 | 140 128 | 94336 | 0.110794 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.173846 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.179682
|
||
|
||
Printed all double excitations greater than 0.087831
|
||
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= 0.344828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196634 5.350682
|
||
2 0.346907 9.439830
|
||
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= 0.346907
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196617 5.350218
|
||
2 0.346806 9.437082
|
||
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= 0.346806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196618 5.350245
|
||
2 0.346812 9.437238
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.783947287399641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2365 %
|
||
|
||
Double Excitation Contribution : 9.7635 %
|
||
|
||
||T1||/||T2|| : 3.0401
|
||
|
||
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 | 125 | | 0.927713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077879 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.096991 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.117768 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.069256 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.125543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.189986
|
||
|
||
Printed all double excitations greater than 0.062493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.8357 %
|
||
|
||
Double Excitation Contribution : 64.1643 %
|
||
|
||
||T1||/||T2|| : 0.7473
|
||
|
||
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 | 156 | | 0.146175 |
|
||
| 1 2 | 2 1 | 157 | | -0.122802 |
|
||
| 2 1 | 1 4 | 94 | | -0.531525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.545630 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.275627 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.178860 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | -0.345892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9188
|
||
|
||
Printed all single excitations greater than 0.119726
|
||
|
||
Printed all double excitations greater than 0.160205
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.196618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197761 5.381348
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.197761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197749 5.381032
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.933010093855231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8824 %
|
||
|
||
Double Excitation Contribution : 9.1176 %
|
||
|
||
||T1||/||T2|| : 3.1572
|
||
|
||
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 | 125 | | 0.930912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077341 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.091823 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.110194 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.061279 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.120403 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.190664
|
||
|
||
Printed all double excitations greater than 0.060391
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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= 0.340379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1469502142 3.9987187390
|
||
2 0.3003978311 8.1742407980
|
||
3 0.3463262063 9.4240154617
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.983809185406699
|
||
@@ 2 2 -112.830361568529426
|
||
@@ 2 3 -112.784433193327800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4164 % / 1.9786 %
|
||
|
||
||T1||/||T2|| : 6.3838
|
||
|
||
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 | 94 | | 0.198639 |
|
||
| 2 1 | 1 5 | 125 | | 0.941108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.042163 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.060921 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.053310 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.038889 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.197590
|
||
|
||
|
||
Printed all double excitations greater than 0.030952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.9841 %
|
||
|
||
Double Excitation Contribution (+/-): 3.6263 % / 17.3896 %
|
||
|
||
||T1||/||T2|| : 1.9386
|
||
|
||
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 | 94 | | -0.802371 |
|
||
| 2 1 | 2 4 | 95 | | 0.184596 |
|
||
| 2 1 | 1 5 | 125 | | 0.266247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.168829 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.227877 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.136495 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.250764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.177746
|
||
|
||
|
||
Printed all double excitations greater than 0.091686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.9307 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9349 % / 18.1344 %
|
||
|
||
||T1||/||T2|| : 1.9355
|
||
|
||
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 | 156 | | -0.469494 |
|
||
| 1 2 | 2 1 | 157 | | 0.496704 |
|
||
| 1 2 | 3 1 | 158 | | -0.479829 |
|
||
| 2 1 | 1 4 | 94 | | -0.230977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.246506 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.139115 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.095766 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.105484 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.250831 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.177686
|
||
|
||
|
||
Printed all double excitations greater than 0.091803
|
||
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= 0.346326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146889 3.997049
|
||
2 0.300167 8.167954
|
||
3 0.346186 9.420189
|
||
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= 0.346186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146890 3.997072
|
||
2 0.300168 8.167999
|
||
3 0.346187 9.420223
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.784572579768707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4176 % / 1.9835 %
|
||
|
||
||T1||/||T2|| : 6.3756
|
||
|
||
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 | 94 | | 0.198833 |
|
||
| 2 1 | 1 5 | 125 | | 0.941048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.042256 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.061015 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.053443 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.038933 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.197584
|
||
|
||
|
||
Printed all double excitations greater than 0.030991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.8658 %
|
||
|
||
Double Excitation Contribution (+/-): 3.6642 % / 17.4700 %
|
||
|
||
||T1||/||T2|| : 1.9318
|
||
|
||
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 | 94 | | -0.801512 |
|
||
| 2 1 | 2 4 | 95 | | 0.184396 |
|
||
| 2 1 | 1 5 | 125 | | 0.267335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.169814 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.228828 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.136543 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.251251 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.177613
|
||
|
||
|
||
Printed all double excitations greater than 0.091944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.3538 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0118 % / 18.6344 %
|
||
|
||
||T1||/||T2|| : 1.9026
|
||
|
||
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 | 156 | | -0.466957 |
|
||
| 1 2 | 2 1 | 157 | | 0.492897 |
|
||
| 1 2 | 3 1 | 158 | | -0.476868 |
|
||
| 2 1 | 1 4 | 94 | | -0.237708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.251128 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | 0.141079 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | 0.096281 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.106571 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.254360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.177035
|
||
|
||
|
||
Printed all double excitations greater than 0.093051
|
||
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= 0.300168
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147356 4.009748
|
||
2 0.301867 8.214210
|
||
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= 0.301867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147343 4.009420
|
||
2 0.301811 8.212702
|
||
|
||
Converged root to diff. 0.000055 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.828948156209833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4098 % / 1.9469 %
|
||
|
||
||T1||/||T2|| : 6.4368
|
||
|
||
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 | 125 | | 0.941488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.041570 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.060231 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.052509 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.038604 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.038199 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
|
||
Printed all single excitations greater than 0.197629
|
||
|
||
|
||
Printed all double excitations greater than 0.030703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.7251 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3749 % / 16.9001 %
|
||
|
||
||T1||/||T2|| : 1.9830
|
||
|
||
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 | 94 | | -0.807662 |
|
||
| 2 1 | 2 4 | 95 | | 0.185871 |
|
||
| 2 1 | 1 5 | 125 | | 0.259090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (+) 42095 | -0.162182 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.222167 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | 0.136054 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.247616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.178578
|
||
|
||
|
||
Printed all double excitations greater than 0.090055
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148788 4.048734
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148782 4.048566
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.981977339440803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3879 % / 1.8414 %
|
||
|
||
||T1||/||T2|| : 6.6226
|
||
|
||
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 | 125 | | 0.942772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.039573 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.057988 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.049749 |
|
||
| 4 1 1 3 | 14 7 3 1 | 46 178 | (-) 101342 | -0.037485 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.036378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
|
||
Printed all single excitations greater than 0.197758
|
||
|
||
|
||
Printed all double excitations greater than 0.029861
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
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= 0.409712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1961584376 5.3377426116
|
||
2 0.3435678550 9.3489569053
|
||
3 0.3860011232 10.5036248681
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.934600962029748
|
||
@@ 3 2 -112.787191544605236
|
||
@@ 3 3 -112.744758276459024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3377 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8703 %
|
||
|
||
Double Excitation Contribution : 10.1297 %
|
||
|
||
||T1||/||T2|| : 2.9786
|
||
|
||
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 | 125 | | 0.925861 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.078133 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.128187 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.073842 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.122037 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.099729 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9540
|
||
|
||
Printed all single excitations greater than 0.189600
|
||
|
||
Printed all double excitations greater than 0.063654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.3746 %
|
||
|
||
Double Excitation Contribution : 65.6254 %
|
||
|
||
||T1||/||T2|| : 0.7237
|
||
|
||
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 | 172 | | 0.132452 |
|
||
| 3 1 | 1 4 | 94 | | -0.527184 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.170740 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.288429 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.555239 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.345956 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9142
|
||
|
||
Printed all single excitations greater than 0.117260
|
||
|
||
Printed all double excitations greater than 0.162019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5036 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.6417 %
|
||
|
||
Double Excitation Contribution : 19.3583 %
|
||
|
||
||T1||/||T2|| : 2.0410
|
||
|
||
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 | 172 | | -0.491497 |
|
||
| 1 3 | 2 1 | 173 | | 0.561831 |
|
||
| 1 3 | 3 1 | 174 | | -0.470797 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.088479 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.101293 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.110862 |
|
||
| 3 1 1 1 | 12 40 3 5 | 74 260 | 58608 | 0.092848 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.124029 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.173592 |
|
||
| 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | 0.111706 |
|
||
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | 0.160778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.179601
|
||
|
||
Printed all double excitations greater than 0.087996
|
||
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= 0.386001
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196329 5.342380
|
||
2 0.344838 9.383527
|
||
3 0.386165 10.508093
|
||
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= 0.386165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196327 5.342335
|
||
2 0.344828 9.383253
|
||
3 0.386164 10.508048
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.744595732629378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0171 %
|
||
|
||
Double Excitation Contribution : 9.9829 %
|
||
|
||
||T1||/||T2|| : 3.0028
|
||
|
||
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 | 125 | | 0.926607 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.078033 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.127149 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.072003 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.120336 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.098646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9541
|
||
|
||
Printed all single excitations greater than 0.189755
|
||
|
||
Printed all double excitations greater than 0.063192
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 34.9259 %
|
||
|
||
Double Excitation Contribution : 65.0741 %
|
||
|
||
||T1||/||T2|| : 0.7326
|
||
|
||
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 | 172 | | 0.137548 |
|
||
| 3 1 | 1 4 | 94 | | -0.529014 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.174009 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.283370 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.551542 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.346169 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9129
|
||
|
||
Printed all single excitations greater than 0.118196
|
||
|
||
Printed all double excitations greater than 0.161337
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.7144 %
|
||
|
||
Double Excitation Contribution : 19.2856 %
|
||
|
||
||T1||/||T2|| : 2.0458
|
||
|
||
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 | 172 | | -0.490858 |
|
||
| 1 3 | 2 1 | 173 | | 0.562596 |
|
||
| 1 3 | 3 1 | 174 | | -0.470382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.090112 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.106437 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | 0.109559 |
|
||
| 3 1 1 1 | 12 40 3 5 | 74 260 | 58608 | 0.092249 |
|
||
| 1 1 3 1 | 18 38 1 5 | 189 258 | 58271 | -0.123157 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.173846 |
|
||
| 4 1 1 2 | 14 23 3 1 | 46 178 | 101342 | 0.110794 |
|
||
| 4 1 1 2 | 13 23 5 1 | 77 178 | 101373 | 0.157521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.179682
|
||
|
||
Printed all double excitations greater than 0.087831
|
||
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= 0.344828
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196634 5.350682
|
||
2 0.346907 9.439830
|
||
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= 0.346907
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196617 5.350218
|
||
2 0.346806 9.437082
|
||
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= 0.346806
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.196618 5.350245
|
||
2 0.346812 9.437238
|
||
|
||
Converged root to diff. -0.000006 for root 2 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.783947287399627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2365 %
|
||
|
||
Double Excitation Contribution : 9.7635 %
|
||
|
||
||T1||/||T2|| : 3.0401
|
||
|
||
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 | 125 | | 0.927713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077879 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.125543 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.069256 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.117768 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.096991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.189986
|
||
|
||
Printed all double excitations greater than 0.062493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 35.8357 %
|
||
|
||
Double Excitation Contribution : 64.1643 %
|
||
|
||
||T1||/||T2|| : 0.7473
|
||
|
||
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 | 172 | | 0.146175 |
|
||
| 1 3 | 2 1 | 173 | | -0.122802 |
|
||
| 3 1 | 1 4 | 94 | | -0.531525 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.178860 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.275627 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.545630 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | -0.345892 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9188
|
||
|
||
Printed all single excitations greater than 0.119726
|
||
|
||
Printed all double excitations greater than 0.160205
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.196618
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197761 5.381348
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.197761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.197749 5.381032
|
||
|
||
Converged root to diff. 0.000012 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.933010093855231
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.3810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8824 %
|
||
|
||
Double Excitation Contribution : 9.1176 %
|
||
|
||
||T1||/||T2|| : 3.1572
|
||
|
||
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 | 125 | | 0.930912 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 30 5 3 | 150 140 | 31564 | -0.077341 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.120403 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | -0.061279 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | -0.110194 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.091823 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.190664
|
||
|
||
Printed all double excitations greater than 0.060391
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
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= 0.340379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1469502142 3.9987187390
|
||
2 0.3003978311 8.1742407980
|
||
3 0.3463262063 9.4240154617
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.983809185406699
|
||
@@ 3 2 -112.830361568529440
|
||
@@ 3 3 -112.784433193327800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9987 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4164 % / 1.9786 %
|
||
|
||
||T1||/||T2|| : 6.3838
|
||
|
||
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 | 94 | | 0.198639 |
|
||
| 3 1 | 1 5 | 125 | | 0.941108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.053310 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.060921 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038701 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.042163 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.038889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.197590
|
||
|
||
|
||
Printed all double excitations greater than 0.030952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1742 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.9841 %
|
||
|
||
Double Excitation Contribution (+/-): 3.6263 % / 17.3896 %
|
||
|
||
||T1||/||T2|| : 1.9386
|
||
|
||
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 | 94 | | -0.802371 |
|
||
| 3 1 | 2 4 | 95 | | 0.184596 |
|
||
| 3 1 | 1 5 | 125 | | 0.266247 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.227877 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.168829 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.250764 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.136495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.177746
|
||
|
||
|
||
Printed all double excitations greater than 0.091686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.9307 %
|
||
|
||
Double Excitation Contribution (+/-): 2.9349 % / 18.1344 %
|
||
|
||
||T1||/||T2|| : 1.9355
|
||
|
||
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 | 172 | | -0.469494 |
|
||
| 1 3 | 2 1 | 173 | | 0.496704 |
|
||
| 1 3 | 3 1 | 174 | | -0.479829 |
|
||
| 3 1 | 1 4 | 94 | | -0.230977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.095766 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.246506 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.139115 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.250831 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.105484 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
|
||
Printed all single excitations greater than 0.177686
|
||
|
||
|
||
Printed all double excitations greater than 0.091803
|
||
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= 0.346326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146889 3.997049
|
||
2 0.300167 8.167954
|
||
3 0.346186 9.420189
|
||
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= 0.346186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146890 3.997072
|
||
2 0.300168 8.167999
|
||
3 0.346187 9.420223
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.784572579768692
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9971 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4176 % / 1.9835 %
|
||
|
||
||T1||/||T2|| : 6.3756
|
||
|
||
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 | 94 | | 0.198833 |
|
||
| 3 1 | 1 5 | 125 | | 0.941048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.053443 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.061015 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038775 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.042256 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.038933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.197584
|
||
|
||
|
||
Printed all double excitations greater than 0.030991
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1680 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.8658 %
|
||
|
||
Double Excitation Contribution (+/-): 3.6642 % / 17.4700 %
|
||
|
||
||T1||/||T2|| : 1.9318
|
||
|
||
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 | 94 | | -0.801512 |
|
||
| 3 1 | 2 4 | 95 | | 0.184396 |
|
||
| 3 1 | 1 5 | 125 | | 0.267335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.228828 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.169814 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.251251 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.136543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.177613
|
||
|
||
|
||
Printed all double excitations greater than 0.091944
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4202 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 78.3538 %
|
||
|
||
Double Excitation Contribution (+/-): 3.0118 % / 18.6344 %
|
||
|
||
||T1||/||T2|| : 1.9026
|
||
|
||
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 | 172 | | -0.466957 |
|
||
| 1 3 | 2 1 | 173 | | 0.492897 |
|
||
| 1 3 | 3 1 | 174 | | -0.476868 |
|
||
| 3 1 | 1 4 | 94 | | -0.237708 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | 0.096281 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.251128 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | -0.141079 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.254360 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.106571 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.177035
|
||
|
||
|
||
Printed all double excitations greater than 0.093051
|
||
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= 0.300168
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147356 4.009748
|
||
2 0.301867 8.214210
|
||
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= 0.301867
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147343 4.009420
|
||
2 0.301811 8.212702
|
||
|
||
Converged root to diff. 0.000055 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.828948156209847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4098 % / 1.9469 %
|
||
|
||
||T1||/||T2|| : 6.4368
|
||
|
||
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 | 125 | | 0.941488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.052509 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.060231 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.038199 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.041570 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.038604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9473
|
||
|
||
|
||
Printed all single excitations greater than 0.197629
|
||
|
||
|
||
Printed all double excitations greater than 0.030703
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.7251 %
|
||
|
||
Double Excitation Contribution (+/-): 3.3749 % / 16.9001 %
|
||
|
||
||T1||/||T2|| : 1.9830
|
||
|
||
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 | 94 | | -0.807662 |
|
||
| 3 1 | 2 4 | 95 | | 0.185871 |
|
||
| 3 1 | 1 5 | 125 | | 0.259090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.222167 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (+) 94367 | 0.162182 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.247616 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | 0.136054 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.178578
|
||
|
||
|
||
Printed all double excitations greater than 0.090055
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147343
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148788 4.048734
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.148788
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.148782 4.048566
|
||
|
||
Converged root to diff. 0.000006 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.981977339440803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0486 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3879 % / 1.8414 %
|
||
|
||
||T1||/||T2|| : 6.6226
|
||
|
||
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 | 125 | | 0.942772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.049749 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.057988 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.036378 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.039573 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (-) 94336 | -0.037485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9481
|
||
|
||
|
||
Printed all single excitations greater than 0.197758
|
||
|
||
|
||
Printed all double excitations greater than 0.029861
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
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= 0.521199
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1682415287 4.5780848783
|
||
2 0.1699247085 4.6238865303
|
||
3 0.4259589511 11.5909326769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.962517870903483
|
||
@@ 4 2 -112.960834691113263
|
||
@@ 4 3 -112.704800448502539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 80.5178 %
|
||
|
||
Double Excitation Contribution : 19.4822 %
|
||
|
||
||T1||/||T2|| : 2.0329
|
||
|
||
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 | 112 | | -0.619261 |
|
||
| 3 2 | 1 1 | 81 | | 0.619261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.185297 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.185297 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.185297 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.185297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
Printed all single excitations greater than 0.179463
|
||
|
||
Printed all double excitations greater than 0.088277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6239 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 77.7880 %
|
||
|
||
Double Excitation Contribution : 22.2120 %
|
||
|
||
||T1||/||T2|| : 1.8714
|
||
|
||
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 | 112 | | 0.608790 |
|
||
| 3 2 | 1 1 | 81 | | 0.608790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.191421 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.191421 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.204035 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.204035 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.176395
|
||
|
||
Printed all double excitations greater than 0.094259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2988 %
|
||
|
||
Double Excitation Contribution : 98.7012 %
|
||
|
||
||T1||/||T2|| : 0.1147
|
||
|
||
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 | 112 | | 0.047655 |
|
||
| 3 2 | 1 1 | 81 | | 0.047655 |
|
||
| 4 1 | 1 5 | 65 | | -0.080027 |
|
||
| 4 1 | 3 5 | 67 | | 0.031509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.910829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9174
|
||
|
||
Printed all single excitations greater than 0.022793
|
||
|
||
Printed all double excitations greater than 0.198697
|
||
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= 0.425959
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.169177 4.603529
|
||
2 0.171360 4.662930
|
||
3 0.432089 11.757748
|
||
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= 0.432089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.169119 4.601957
|
||
2 0.171274 4.660599
|
||
3 0.431721 11.747730
|
||
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= 0.431721
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.169126 4.602153
|
||
2 0.171282 4.660815
|
||
3 0.431743 11.748334
|
||
|
||
Converged root to diff. -0.000022 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.699016059369427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6022 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.1660 %
|
||
|
||
Double Excitation Contribution : 17.8340 %
|
||
|
||
||T1||/||T2|| : 2.1465
|
||
|
||
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 | 112 | | -0.625760 |
|
||
| 3 2 | 1 1 | 81 | | 0.625760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.175253 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.175253 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.175253 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.175253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.181291
|
||
|
||
Printed all double excitations greater than 0.084461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6608 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 79.2999 %
|
||
|
||
Double Excitation Contribution : 20.7001 %
|
||
|
||
||T1||/||T2|| : 1.9573
|
||
|
||
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 | 112 | | 0.614860 |
|
||
| 3 2 | 1 1 | 81 | | 0.614860 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.182736 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.182736 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.195685 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.195685 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9484
|
||
|
||
Printed all single excitations greater than 0.178101
|
||
|
||
Printed all double excitations greater than 0.090995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.2468 %
|
||
|
||
Double Excitation Contribution : 98.7532 %
|
||
|
||
||T1||/||T2|| : 0.1124
|
||
|
||
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 | 112 | | 0.042387 |
|
||
| 3 2 | 1 1 | 81 | | 0.042387 |
|
||
| 4 1 | 1 5 | 65 | | -0.083127 |
|
||
| 4 1 | 3 5 | 67 | | 0.032288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.912574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9189
|
||
|
||
Printed all single excitations greater than 0.022332
|
||
|
||
Printed all double excitations greater than 0.198749
|
||
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= 0.171282
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171216 4.659035
|
||
2 0.174272 4.742191
|
||
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= 0.174272
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171193 4.658397
|
||
2 0.174242 4.741375
|
||
|
||
Converged root to diff. 0.000030 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.956517066325688
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.0807 %
|
||
|
||
Double Excitation Contribution : 14.9193 %
|
||
|
||
||T1||/||T2|| : 2.3880
|
||
|
||
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 | 112 | | -0.637096 |
|
||
| 3 2 | 1 1 | 81 | | 0.637096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.156246 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.156246 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.156246 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.156246 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9536
|
||
|
||
Printed all single excitations greater than 0.184478
|
||
|
||
Printed all double excitations greater than 0.077251
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 82.1021 %
|
||
|
||
Double Excitation Contribution : 17.8979 %
|
||
|
||
||T1||/||T2|| : 2.1418
|
||
|
||
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 | 112 | | 0.625964 |
|
||
| 3 2 | 1 1 | 81 | | 0.625964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.165890 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.165890 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.179252 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.179252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.181220
|
||
|
||
Printed all double excitations greater than 0.084612
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.171193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171219 4.659095
|
||
|
||
Converged root to diff. -0.000026 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.959540796246799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6591 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.1024 %
|
||
|
||
Double Excitation Contribution : 14.8976 %
|
||
|
||
||T1||/||T2|| : 2.3901
|
||
|
||
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 | 112 | | -0.637178 |
|
||
| 3 2 | 1 1 | 81 | | 0.637178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.156105 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.156105 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.156105 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.156105 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
Printed all single excitations greater than 0.184502
|
||
|
||
Printed all double excitations greater than 0.077195
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
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= 0.519762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1540683742 4.1924137244
|
||
2 0.1635742681 4.4510822573
|
||
3 0.3798398086 10.3359669705
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.976691025452837
|
||
@@ 4 2 -112.967185131489757
|
||
@@ 4 3 -112.750919591017123
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1924 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9949 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3020 % / 4.7030 %
|
||
|
||
||T1||/||T2|| : 4.3566
|
||
|
||
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 | 112 | | 0.671803 |
|
||
| 3 2 | 1 1 | 81 | | 0.671802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.079257 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.079257 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.096120 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.096120 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.194931
|
||
|
||
|
||
Printed all double excitations greater than 0.044744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9012 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3112 % / 5.7876 %
|
||
|
||
||T1||/||T2|| : 3.9239
|
||
|
||
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 | 112 | | 0.668992 |
|
||
| 3 2 | 1 1 | 81 | | -0.668992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.085361 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.085361 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.108339 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.108339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.193805
|
||
|
||
|
||
Printed all double excitations greater than 0.049392
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0278 %
|
||
|
||
Double Excitation Contribution (+/-): 6.3464 % / 92.6257 %
|
||
|
||
||T1||/||T2|| : 0.1019
|
||
|
||
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 | 112 | | 0.070603 |
|
||
| 3 2 | 1 1 | 81 | | -0.070603 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.227412 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.872353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9070
|
||
|
||
|
||
Printed all single excitations greater than 0.020277
|
||
|
||
|
||
Printed all double excitations greater than 0.198970
|
||
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= 0.379840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154128 4.194024
|
||
2 0.164813 4.484792
|
||
3 0.388846 10.581030
|
||
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= 0.388846
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154118 4.193752
|
||
2 0.164738 4.482758
|
||
3 0.388316 10.566629
|
||
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= 0.388316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154111 4.193564
|
||
2 0.164733 4.482600
|
||
3 0.388348 10.567483
|
||
|
||
Converged root to diff. -0.000031 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.742411529833674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3015 % / 3.9470 %
|
||
|
||
||T1||/||T2|| : 4.7474
|
||
|
||
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 | 112 | | 0.674740 |
|
||
| 3 2 | 1 1 | 81 | | 0.674740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.069503 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.069503 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.086489 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.086489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9670
|
||
|
||
|
||
Printed all single excitations greater than 0.195705
|
||
|
||
|
||
Printed all double excitations greater than 0.041224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6829 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3057 % / 5.0115 %
|
||
|
||
||T1||/||T2|| : 4.2198
|
||
|
||
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 | 112 | | 0.672053 |
|
||
| 3 2 | 1 1 | 81 | | -0.672053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.076301 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.076301 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.099746 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.099746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9669
|
||
|
||
|
||
Printed all single excitations greater than 0.194610
|
||
|
||
|
||
Printed all double excitations greater than 0.046118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.5675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8601 %
|
||
|
||
Double Excitation Contribution (+/-): 6.5388 % / 92.6011 %
|
||
|
||
||T1||/||T2|| : 0.0931
|
||
|
||
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 | 112 | | 0.064575 |
|
||
| 3 2 | 1 1 | 81 | | -0.064575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.231167 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.871883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9066
|
||
|
||
|
||
Printed all single excitations greater than 0.018548
|
||
|
||
|
||
Printed all double excitations greater than 0.199138
|
||
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= 0.164733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154541 4.205269
|
||
2 0.166407 4.528160
|
||
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= 0.166407
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154555 4.205668
|
||
2 0.166420 4.528513
|
||
|
||
Converged root to diff. -0.000013 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.964339619056247
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2057 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2980 % / 3.2446 %
|
||
|
||
||T1||/||T2|| : 5.2181
|
||
|
||
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 | 112 | | 0.677466 |
|
||
| 3 2 | 1 1 | 81 | | 0.677466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.059665 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.059665 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.076365 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.076365 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.196426
|
||
|
||
|
||
Printed all double excitations greater than 0.037643
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2975 % / 4.2451 %
|
||
|
||
||T1||/||T2|| : 4.5841
|
||
|
||
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 | 112 | | 0.675072 |
|
||
| 3 2 | 1 1 | 81 | | -0.675072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.066800 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.066800 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.090329 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.090329 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9678
|
||
|
||
|
||
Printed all single excitations greater than 0.195405
|
||
|
||
|
||
Printed all double excitations greater than 0.042627
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.154555
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.154564 4.205891
|
||
|
||
Converged root to diff. -0.000008 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.976195735641696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2059 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4797 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2977 % / 3.2226 %
|
||
|
||
||T1||/||T2|| : 5.2352
|
||
|
||
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 | 112 | | 0.677549 |
|
||
| 3 2 | 1 1 | 81 | | 0.677549 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.059326 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.059326 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.076038 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.076038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9679
|
||
|
||
|
||
Printed all single excitations greater than 0.196448
|
||
|
||
|
||
Printed all double excitations greater than 0.037525
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.5734392092
|
||
Total MP2 energy: -113.0932967100
|
||
Total CC2 energy: -113.1520929463
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.2078779 | 5.65664 | 45623.916 | 91.69 |
|
||
| ^1A1 | 2 | 0.2421231 | 6.58851 | 53139.884 | 86.01 |
|
||
| ^1A1 | 3 | 0.4492378 | 12.22438 | 98596.293 | 91.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1509276 | 4.10695 | 33124.788 | 97.80 |
|
||
| ^3A1 | 2 | 0.1762690 | 4.79652 | 38686.569 | 97.38 |
|
||
| ^3A1 | 3 | 0.3653762 | 9.94239 | 80190.797 | 98.18 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2149414 | 5.84885 | 47174.192 | 92.46 |
|
||
| ^1B1 | 2 | 0.4096720 | 11.14774 | 89912.615 | 91.46 |
|
||
| ^1B1 | 3 | 0.4362975 | 11.87226 | 95756.228 | 87.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1700645 | 4.62769 | 37324.851 | 98.27 |
|
||
| ^3B1 | 2 | 0.3411097 | 9.28207 | 74864.918 | 96.65 |
|
||
| ^3B1 | 3 | 0.3866270 | 10.52066 | 84854.813 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2149414 | 5.84885 | 47174.192 | 92.46 |
|
||
| ^1B2 | 2 | 0.4096720 | 11.14774 | 89912.615 | 91.46 |
|
||
| ^1B2 | 3 | 0.4362975 | 11.87226 | 95756.228 | 87.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1700645 | 4.62769 | 37324.851 | 98.27 |
|
||
| ^3B2 | 2 | 0.3411097 | 9.28207 | 74864.918 | 96.65 |
|
||
| ^3B2 | 3 | 0.3866270 | 10.52066 | 84854.813 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.1971151 | 5.36377 | 43261.758 | 90.14 |
|
||
| ^1A2 | 2 | 0.2078788 | 5.65667 | 45624.122 | 88.37 |
|
||
| ^1A2 | 3 | 0.5179341 | 14.09370 | 113673.386 | 87.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1762659 | 4.79644 | 38685.887 | 97.38 |
|
||
| ^3A2 | 2 | 0.1955183 | 5.32032 | 42911.304 | 96.78 |
|
||
| ^3A2 | 3 | 0.5192477 | 14.12945 | 113961.690 | 95.65 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9442150868
|
||
2 ^1A1 -112.9099698195
|
||
3 ^1A1 -112.7028551760
|
||
1 ^3A1 -113.0011653047
|
||
2 ^3A1 -112.9758239669
|
||
3 ^3A1 -112.7867167892
|
||
1 ^1B1 -112.9371515081
|
||
2 ^1B1 -112.7424209255
|
||
3 ^1B1 -112.7157954671
|
||
1 ^3B1 -112.9820284119
|
||
2 ^3B1 -112.8109832794
|
||
3 ^3B1 -112.7654659678
|
||
1 ^1B2 -112.9371515081
|
||
2 ^1B2 -112.7424209255
|
||
3 ^1B2 -112.7157954671
|
||
1 ^3B2 -112.9820284119
|
||
2 ^3B2 -112.8109832794
|
||
3 ^3B2 -112.7654659678
|
||
1 ^1A2 -112.9549778718
|
||
2 ^1A2 -112.9442141501
|
||
3 ^1A2 -112.6341588875
|
||
1 ^3A2 -112.9758270720
|
||
2 ^3A2 -112.9565746576
|
||
3 ^3A2 -112.6328452737
|
||
|
||
|
||
Total SCF energy: -112.5734392092
|
||
Total RSTAR energy: -113.1520929463
|
||
Total CCSD energy: -113.0721159047
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1556263 | 4.23481 | 34156.034 | 91.68 |
|
||
| ^1A1 | 2 | 0.2675000 | 7.27905 | 58709.469 | 91.36 |
|
||
| ^1A1 | 3 | 0.4710095 | 12.81682 | 103374.626 | 90.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1056971 | 2.87617 | 23197.840 | 98.36 |
|
||
| ^3A1 | 2 | 0.1317983 | 3.58641 | 28926.384 | 97.92 |
|
||
| ^3A1 | 3 | 0.3441925 | 9.36596 | 75541.530 | 98.50 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1891670 | 5.14750 | 41517.360 | 93.63 |
|
||
| ^1B1 | 2 | 0.3663447 | 9.96875 | 80403.378 | 89.87 |
|
||
| ^1B1 | 3 | 0.4097118 | 11.14883 | 89921.346 | 65.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1404418 | 3.82161 | 30823.401 | 98.58 |
|
||
| ^3B1 | 2 | 0.3181658 | 8.65773 | 69829.310 | 96.81 |
|
||
| ^3B1 | 3 | 0.3403791 | 9.26219 | 74704.575 | 96.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1891670 | 5.14750 | 41517.360 | 93.63 |
|
||
| ^1B2 | 2 | 0.3663447 | 9.96875 | 80403.378 | 89.87 |
|
||
| ^1B2 | 3 | 0.4097118 | 11.14883 | 89921.346 | 65.68 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1404418 | 3.82161 | 30823.401 | 98.58 |
|
||
| ^3B2 | 2 | 0.3181658 | 8.65773 | 69829.310 | 96.81 |
|
||
| ^3B2 | 3 | 0.3403791 | 9.26219 | 74704.575 | 96.77 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.1524914 | 4.14950 | 33467.996 | 91.12 |
|
||
| ^1A2 | 2 | 0.1556269 | 4.23482 | 34156.161 | 88.26 |
|
||
| ^1A2 | 3 | 0.5211995 | 14.18256 | 114390.066 | 90.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1317982 | 3.58641 | 28926.351 | 97.92 |
|
||
| ^3A2 | 2 | 0.1467320 | 3.99278 | 32203.950 | 97.19 |
|
||
| ^3A2 | 3 | 0.5197624 | 14.14345 | 114074.651 | 97.20 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9164895602
|
||
2 ^1A1 -112.8046158798
|
||
3 ^1A1 -112.6011064480
|
||
1 ^3A1 -112.9664187696
|
||
2 ^3A1 -112.9403175989
|
||
3 ^3A1 -112.7279233651
|
||
1 ^1B1 -112.8829488942
|
||
2 ^1B1 -112.7057711569
|
||
3 ^1B1 -112.6624041019
|
||
1 ^3B1 -112.9316741529
|
||
2 ^3B1 -112.7539501532
|
||
3 ^3B1 -112.7317368147
|
||
1 ^1B2 -112.8829488942
|
||
2 ^1B2 -112.7057711569
|
||
3 ^1B2 -112.6624041019
|
||
1 ^3B2 -112.9316741529
|
||
2 ^3B2 -112.7539501532
|
||
3 ^3B2 -112.7317368147
|
||
1 ^1A2 -112.9196244944
|
||
2 ^1A2 -112.9164889814
|
||
3 ^1A2 -112.5509164096
|
||
1 ^3A2 -112.9403177486
|
||
2 ^3A2 -112.9253839127
|
||
3 ^3A2 -112.5523535439
|
||
|
||
|
||
Total SCF energy: -112.5734392092
|
||
Total RSTAR energy: -113.0721159047
|
||
Total CC3 energy: -113.1307593996
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1742441 | 4.74142 | 38242.158 | 87.51 |
|
||
| ^1A1 | 2 | 0.2705030 | 7.36076 | 59368.555 | 77.38 |
|
||
| ^1A1 | 3 | 0.4167566 | 11.34052 | 91467.500 | 25.97 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1309661 | 3.56377 | 28743.744 | 97.36 |
|
||
| ^3A1 | 2 | 0.1545739 | 4.20617 | 33925.060 | 96.48 |
|
||
| ^3A1 | 3 | 0.3400183 | 9.25237 | 74625.387 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1977493 | 5.38103 | 43400.956 | 90.88 |
|
||
| ^1B1 | 2 | 0.3468121 | 9.43724 | 76116.460 | 35.84 |
|
||
| ^1B1 | 3 | 0.3861637 | 10.50805 | 84753.128 | 80.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1487821 | 4.04857 | 32653.888 | 97.77 |
|
||
| ^3B1 | 2 | 0.3018112 | 8.21270 | 66239.911 | 79.73 |
|
||
| ^3B1 | 3 | 0.3461868 | 9.42022 | 75979.224 | 78.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1977493 | 5.38103 | 43400.956 | 90.88 |
|
||
| ^1B2 | 2 | 0.3468121 | 9.43724 | 76116.460 | 35.84 |
|
||
| ^1B2 | 3 | 0.3861637 | 10.50805 | 84753.128 | 80.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1487821 | 4.04857 | 32653.888 | 97.77 |
|
||
| ^3B2 | 2 | 0.3018112 | 8.21270 | 66239.911 | 79.73 |
|
||
| ^3B2 | 3 | 0.3461868 | 9.42022 | 75979.224 | 78.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.1712186 | 4.65910 | 37578.140 | 85.10 |
|
||
| ^1A2 | 2 | 0.1742423 | 4.74138 | 38241.772 | 82.10 |
|
||
| ^1A2 | 3 | 0.4317433 | 11.74833 | 94756.710 | 1.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.1545637 | 4.20589 | 33922.803 | 96.48 |
|
||
| ^3A2 | 2 | 0.1664198 | 4.52851 | 36524.920 | 95.46 |
|
||
| ^3A2 | 3 | 0.3883479 | 10.56748 | 85232.505 | 0.86 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9565153032
|
||
2 ^1A1 -112.8602563586
|
||
3 ^1A1 -112.7140027996
|
||
1 ^3A1 -112.9997932637
|
||
2 ^3A1 -112.9761854503
|
||
3 ^3A1 -112.7907411134
|
||
1 ^1B1 -112.9330100939
|
||
2 ^1B1 -112.7839472874
|
||
3 ^1B1 -112.7445957326
|
||
1 ^3B1 -112.9819773394
|
||
2 ^3B1 -112.8289481562
|
||
3 ^3B1 -112.7845725798
|
||
1 ^1B2 -112.9330100939
|
||
2 ^1B2 -112.7839472874
|
||
3 ^1B2 -112.7445957326
|
||
1 ^3B2 -112.9819773394
|
||
2 ^3B2 -112.8289481562
|
||
3 ^3B2 -112.7845725798
|
||
1 ^1A2 -112.9595407962
|
||
2 ^1A2 -112.9565170663
|
||
3 ^1A2 -112.6990160594
|
||
1 ^3A2 -112.9761957356
|
||
2 ^3A2 -112.9643396191
|
||
3 ^3A2 -112.7424115298
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 147859.356 37160.811
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 00:27:27 2020
|
||
Host name : nazare066.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 41 hours 4 minutes 27 seconds
|
||
Total wall time used in DALTON: 10 hours 19 minutes 23 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 23 00:27:27 2020
|
||
Host name : nazare066.cluster
|