9524 lines
429 KiB
Plaintext
9524 lines
429 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
|
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|
||
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
|
||
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:
|
||
|
||
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)
|
||
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)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 13:56:57 2020
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Host name : nazare013.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
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||
| 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
|
||
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
|
||
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 1.400
|
||
|
||
|
||
*******************************************************************
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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"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
|
||
8 : 0.00000000 0.00000000 0.60010898 Isotope 1
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||
6 : 0.00000000 0.00000000 -0.79989102 Isotope 1
|
||
|
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The following elements were found: X Y
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||
|
||
|
||
SYMGRP: Point group information
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||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
|
||
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
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
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 -0.7998910159
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6001089841
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 0.740848 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 0.740848
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 3.763071 0.000000 1.000000 0.000000
|
||
IC 3.763071 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 134299.63 MHz ( 4.479754 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 34.285714285714 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 0.00152578 0.00387814 0.01293608
|
||
|
||
|
||
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 4.29 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
|
||
-20.701374 -11.407626 -1.708375 -0.779912 -0.355396
|
||
-0.052217
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.815192 -0.207908
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.815192 -0.207908
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 13:56:58 2020
|
||
Host name : nazare013.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 0.59 seconds
|
||
@ 1 -111.061047637 5.38D+00 -1.11D+02 5 1 1 0
|
||
Virial theorem: -V/T = 1.974350
|
||
@ MULPOP C -0.46; O 0.46;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -111.818425866 1.57D+00 -7.57D-01 5 1 1 0
|
||
Virial theorem: -V/T = 1.933861
|
||
@ MULPOP C 0.19; O -0.19;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -111.882025033 2.51D-01 -6.36D-02 5 1 1 0
|
||
Virial theorem: -V/T = 1.952454
|
||
@ MULPOP C -0.05; O 0.05;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -111.886168647 8.91D-02 -4.14D-03 5 1 1 0
|
||
Virial theorem: -V/T = 1.951226
|
||
@ MULPOP C -0.03; O 0.03;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -111.886618915 2.08D-02 -4.50D-04 5 1 1 0
|
||
Virial theorem: -V/T = 1.951752
|
||
@ MULPOP C -0.07; O 0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -111.886654695 2.89D-03 -3.58D-05 5 1 1 0
|
||
Virial theorem: -V/T = 1.951719
|
||
@ MULPOP C -0.07; O 0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -111.886655633 3.69D-04 -9.38D-07 5 1 1 0
|
||
Virial theorem: -V/T = 1.951731
|
||
@ MULPOP C -0.07; O 0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -111.886655650 5.90D-05 -1.65D-08 5 1 1 0
|
||
Virial theorem: -V/T = 1.951730
|
||
@ MULPOP C -0.07; O 0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -111.886655650 7.00D-06 -3.98D-10 5 1 1 0
|
||
Virial theorem: -V/T = 1.951730
|
||
@ MULPOP C -0.07; O 0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -111.886655650 1.03D-06 -5.57D-12 5 1 1 0
|
||
Virial theorem: -V/T = 1.951730
|
||
@ MULPOP C -0.07; O 0.07;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -111.886655650 3.18D-07 -1.42D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -111.886655649970 3.18D-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 -20.63137259 -11.23418545 -1.73376201 -0.81767164 -0.49113585
|
||
0.19234163 0.23851525 0.39448942 0.57173539 0.72474580
|
||
0.78478342 0.83393992 1.13631538 1.36024390 1.60558580
|
||
1.77601802 1.82225897 1.93472146 2.16522784 2.20686881
|
||
2.45313870 2.82468613 3.43731573 3.74055972 4.02794197
|
||
|
||
2 B1 -0.88569257 0.19494898 0.37758497 0.59989659 0.88049283
|
||
0.99610459 1.61934006 1.88906459 2.09131242 2.31795042
|
||
2.32851241 3.19545337 3.60662812 4.04692289 4.42433253
|
||
5.23885698 5.65498798 5.70705339 6.24375519 6.37526660
|
||
7.52082113
|
||
|
||
3 B2 -0.88569257 0.19494898 0.37758497 0.59989659 0.88049283
|
||
0.99610459 1.61934006 1.88906459 2.09131242 2.31795042
|
||
2.32851241 3.19545337 3.60662812 4.04692289 4.42433253
|
||
5.23885698 5.65498798 5.70705339 6.24375519 6.37526660
|
||
7.52082113
|
||
|
||
4 A2 0.57173539 1.36024390 1.77601802 2.20686881 3.74055972
|
||
4.04222899 4.52785012 5.09581243 5.86217055 7.44823385
|
||
7.84214800 9.39739530 11.11061113 12.02680214 13.66005496
|
||
22.47519115
|
||
|
||
E(LUMO) : 0.19234163 au (symmetry 1)
|
||
- E(HOMO) : -0.49113585 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.68347748 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.478 0.918
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -111.886655649970
|
||
@ Nuclear repulsion: 34.285714285714
|
||
@ Electronic energy: -146.172369935684
|
||
|
||
@ Final gradient norm: 0.000000317973
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 13:56:59 2020
|
||
Host name : nazare013.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 0.0028 1.0056 -0.0263 0.0006 -0.0065 0.0036 -0.0060
|
||
2 C :s 0.0071 0.0483 0.7622 -0.4560 0.5629 -0.1095 -0.3051
|
||
3 C :s -0.0026 0.0007 -0.0600 0.0080 -0.0187 -0.2233 -0.4297
|
||
4 C :s -0.0100 -0.0373 -0.3157 0.1181 0.1557 5.1845 -6.9236
|
||
5 C :s -0.0030 -0.0177 -0.2051 0.1785 0.3201 5.4700 4.2416
|
||
6 C :pz 0.0044 0.0597 0.7330 -0.5639 -0.7610 0.0902 0.2305
|
||
7 C :pz -0.0078 -0.0517 -0.1317 0.0762 0.0872 0.4335 1.8474
|
||
8 C :pz 0.0040 -0.0024 -0.2655 0.1630 0.1188 2.9562 -8.1168
|
||
9 C :pz -0.0010 -0.0148 -0.1792 0.1512 0.0934 1.8014 -2.1901
|
||
10 C :dxx -0.0005 -0.0052 -0.0108 0.0105 0.0094 0.0188 0.0287
|
||
11 C :dyy -0.0005 -0.0052 -0.0108 0.0105 0.0094 0.0188 0.0287
|
||
12 C :dzz 0.0003 0.0014 0.0231 -0.0177 -0.0080 0.0533 0.0705
|
||
13 C :dxx 0.0019 0.0100 0.0132 -0.0210 -0.0195 -0.2889 -0.3831
|
||
14 C :dyy 0.0019 0.0100 0.0132 -0.0210 -0.0195 -0.2889 -0.3831
|
||
15 C :dzz -0.0030 -0.0167 -0.0443 0.0375 0.0234 -0.1242 -0.6282
|
||
16 C :dxx 0.0008 0.0027 -0.0020 0.0035 -0.0113 -0.4210 -1.6960
|
||
17 C :dyy 0.0008 0.0027 -0.0020 0.0035 -0.0113 -0.4210 -1.6960
|
||
18 C :dzz 0.0010 0.0036 0.0069 -0.0049 -0.0241 0.0769 -2.7488
|
||
19 C :fxxz 0.0002 0.0011 0.0014 0.0002 -0.0005 -0.0255 -0.0103
|
||
20 C :fyyz 0.0002 0.0011 0.0014 0.0002 -0.0005 -0.0255 -0.0103
|
||
21 C :fzzz 0.0002 0.0016 0.0053 -0.0032 -0.0023 -0.0185 -0.0271
|
||
22 C :fxxz -0.0010 -0.0033 -0.0024 -0.0002 0.0023 -0.1130 0.6082
|
||
23 C :fyyz -0.0010 -0.0033 -0.0024 -0.0002 0.0023 -0.1130 0.6082
|
||
24 C :fzzz -0.0012 -0.0049 -0.0039 0.0028 0.0050 -0.0631 0.4557
|
||
25 C :g500 -0.0002 -0.0011 -0.0020 0.0022 0.0019 0.0085 0.0149
|
||
26 C :g500 -0.0003 -0.0021 -0.0039 0.0044 0.0038 0.0171 0.0299
|
||
27 C :g500 0.0001 -0.0000 0.0034 -0.0024 -0.0005 0.0198 0.0363
|
||
28 C :g500 -0.0002 -0.0011 -0.0020 0.0022 0.0019 0.0085 0.0149
|
||
29 C :g500 0.0001 -0.0000 0.0034 -0.0024 -0.0005 0.0198 0.0363
|
||
30 C :g500 0.0002 0.0010 0.0054 -0.0046 -0.0028 0.0123 0.0075
|
||
31 O :s 1.0023 -0.0055 -0.0122 -0.0040 -0.0016 -0.0383 0.0188
|
||
32 O :s 0.0164 0.0201 0.9047 0.3247 -0.2365 -0.3254 0.1682
|
||
33 O :s 0.0008 -0.0061 -0.0295 0.0279 0.0213 0.3582 0.0350
|
||
34 O :s 0.0069 0.0369 -0.1007 0.1353 -0.0459 -1.4640 -0.6020
|
||
35 O :s -0.0097 -0.0229 -0.1974 0.1257 -0.0573 -8.9694 14.3036
|
||
36 O :pz -0.0141 -0.0204 -0.4561 0.9699 0.1307 -0.1783 0.0167
|
||
37 O :pz 0.0050 -0.0023 0.0104 0.0183 0.0060 -0.2991 -0.2690
|
||
38 O :pz 0.0008 0.0188 0.1917 -0.3134 -0.0633 2.5042 1.4364
|
||
39 O :pz 0.0042 0.0082 0.1049 -0.1008 -0.0352 1.1057 -2.4715
|
||
40 O :dxx -0.0011 -0.0003 -0.0003 0.0035 0.0012 0.0142 -0.0041
|
||
41 O :dyy -0.0011 -0.0003 -0.0003 0.0035 0.0012 0.0142 -0.0041
|
||
42 O :dzz 0.0002 -0.0002 0.0044 -0.0011 -0.0022 0.0120 -0.0136
|
||
43 O :dxx -0.0008 -0.0028 -0.0085 0.0113 0.0069 0.0265 -0.0003
|
||
44 O :dyy -0.0008 -0.0028 -0.0085 0.0113 0.0069 0.0265 -0.0003
|
||
45 O :dzz -0.0010 0.0077 0.0156 -0.0143 -0.0109 -0.0258 -0.0327
|
||
46 O :dxx 0.0001 -0.0006 -0.0017 0.0240 0.0106 0.3275 -0.2719
|
||
47 O :dyy 0.0001 -0.0006 -0.0017 0.0240 0.0106 0.3275 -0.2719
|
||
48 O :dzz 0.0006 -0.0012 0.0011 0.0340 0.0050 0.1125 -0.6780
|
||
52 O :fxxz 0.0002 -0.0025 -0.0084 0.0187 0.0028 -0.1780 -0.1329
|
||
53 O :fyyz 0.0002 -0.0025 -0.0084 0.0187 0.0028 -0.1780 -0.1329
|
||
54 O :fzzz 0.0001 -0.0029 -0.0118 0.0208 0.0069 -0.1467 -0.0504
|
||
56 O :g500 -0.0002 0.0002 0.0009 0.0001 -0.0001 0.0108 -0.0004
|
||
57 O :g500 -0.0002 -0.0008 -0.0006 0.0024 0.0010 0.0109 -0.0045
|
||
59 O :g500 -0.0002 -0.0008 -0.0006 0.0024 0.0010 0.0109 -0.0045
|
||
60 O :g500 0.0000 -0.0006 -0.0002 0.0012 0.0002 -0.0003 -0.0131
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s -0.0080 0.0000 -0.0251 0.0058 0.0022 -0.0009 -0.0000
|
||
2 C :s 0.0755 0.0000 -0.2042 0.0194 -0.5297 -0.0811 0.0000
|
||
3 C :s 1.6889 -0.0000 1.1236 0.9453 0.9164 1.9467 -0.0000
|
||
4 C :s 17.6124 0.0000 -7.5464 -2.4077 9.1792 34.2429 0.0000
|
||
5 C :s -1.6640 -0.0000 -5.7339 -0.6038 -6.4064 0.7080 -0.0000
|
||
6 C :pz 0.0458 0.0000 0.0907 -0.1987 0.5541 -0.7912 -0.0000
|
||
7 C :pz -0.9230 -0.0000 -1.5697 3.9243 -4.8140 -2.4305 -0.0000
|
||
8 C :pz 14.1928 0.0000 -3.0017 -5.4881 19.2761 34.8382 0.0000
|
||
9 C :pz -0.4736 -0.0000 -2.6814 -0.8388 1.5295 0.9061 0.0000
|
||
10 C :dxx 0.0166 -0.1993 0.0055 -0.0124 -0.0671 0.0705 -0.0850
|
||
11 C :dyy 0.0166 0.1993 0.0055 -0.0124 -0.0671 0.0705 0.0850
|
||
12 C :dzz 0.0471 0.0000 -0.0775 0.0583 -0.2021 0.0277 0.0000
|
||
13 C :dxx -0.1265 1.0217 0.4332 -0.2954 0.9225 -0.5497 0.3386
|
||
14 C :dyy -0.1265 -1.0217 0.4332 -0.2954 0.9225 -0.5497 -0.3386
|
||
15 C :dzz 0.3784 -0.0000 -0.4342 0.8828 1.7346 1.2074 -0.0000
|
||
16 C :dxx 1.3719 -0.6615 1.2027 -2.1224 3.3845 1.5534 -0.5175
|
||
17 C :dyy 1.3719 0.6615 1.2027 -2.1224 3.3845 1.5534 0.5175
|
||
18 C :dzz 2.4744 0.0000 -1.1542 -0.4206 5.8370 4.8709 0.0000
|
||
19 C :fxxz -0.0569 0.0013 0.0370 -0.0469 0.0281 -0.1281 -0.0378
|
||
20 C :fyyz -0.0569 -0.0013 0.0370 -0.0469 0.0281 -0.1281 0.0378
|
||
21 C :fzzz -0.0365 -0.0000 -0.0178 0.0280 0.0747 -0.0675 -0.0000
|
||
22 C :fxxz -0.8680 -0.0408 -0.0524 0.8063 -1.4782 -2.1457 -0.1759
|
||
23 C :fyyz -0.8680 0.0408 -0.0524 0.8063 -1.4782 -2.1457 0.1759
|
||
24 C :fzzz -0.8014 -0.0000 -0.3918 1.0347 -1.1222 -1.8380 -0.0000
|
||
25 C :g500 0.0110 -0.0959 -0.0026 0.0101 -0.0319 0.0305 -0.0401
|
||
26 C :g500 0.0220 0.0000 -0.0052 0.0202 -0.0637 0.0609 0.0000
|
||
27 C :g500 0.0167 -0.1004 0.0196 -0.0547 -0.0987 0.0081 -0.0836
|
||
28 C :g500 0.0110 0.0959 -0.0026 0.0101 -0.0319 0.0305 0.0401
|
||
29 C :g500 0.0167 0.1004 0.0196 -0.0547 -0.0987 0.0081 0.0836
|
||
30 C :g500 0.0073 0.0000 -0.0030 -0.0389 -0.0340 -0.0096 0.0000
|
||
31 O :s 0.0124 -0.0000 0.0598 0.1057 -0.0031 0.0046 0.0000
|
||
32 O :s 0.0499 0.0000 -0.1051 0.1820 0.0211 -0.0196 0.0000
|
||
33 O :s -0.1949 -0.0000 -0.0277 -2.2717 -0.6179 -0.5995 -0.0000
|
||
34 O :s -3.9103 0.0000 4.2967 -9.9530 1.0318 -10.7012 0.0000
|
||
35 O :s -18.1701 -0.0000 10.6845 25.1483 -24.9943 -34.9996 -0.0000
|
||
36 O :pz -0.2157 0.0000 -0.0689 -0.1370 -0.0219 0.4698 0.0000
|
||
37 O :pz -0.2457 -0.0000 0.3958 -0.2270 0.7536 -0.5622 -0.0000
|
||
38 O :pz 3.6832 -0.0000 -3.9678 3.9571 -4.3491 8.1841 -0.0000
|
||
39 O :pz 6.6385 0.0000 1.3668 -5.2988 3.8497 7.3034 0.0000
|
||
40 O :dxx -0.0043 -0.0015 -0.0211 -0.0463 -0.0065 0.0008 0.0415
|
||
41 O :dyy -0.0043 0.0015 -0.0211 -0.0463 -0.0065 0.0008 -0.0415
|
||
42 O :dzz -0.0031 -0.0000 -0.0361 -0.0292 0.0217 -0.0039 -0.0000
|
||
43 O :dxx -0.0172 -0.0144 -0.0315 -0.1126 -0.0382 -0.0147 -0.0929
|
||
44 O :dyy -0.0172 0.0144 -0.0315 -0.1126 -0.0382 -0.0147 0.0929
|
||
45 O :dzz -0.0610 -0.0000 0.2185 -0.5542 0.0470 -0.2560 -0.0000
|
||
46 O :dxx -0.1403 0.0259 -0.1415 -2.5147 0.0826 -0.5831 0.8602
|
||
47 O :dyy -0.1403 -0.0259 -0.1415 -2.5147 0.0826 -0.5831 -0.8602
|
||
48 O :dzz -0.7773 0.0000 -0.5160 -2.5310 1.2925 -1.3858 0.0000
|
||
49 O :fxxz -0.0038 0.0025 0.0173 -0.0078 0.0189 -0.0162 -0.0006
|
||
50 O :fyyz -0.0038 -0.0025 0.0173 -0.0078 0.0189 -0.0162 0.0006
|
||
51 O :fzzz 0.0026 -0.0000 -0.0016 0.0199 -0.0134 0.0063 -0.0000
|
||
52 O :fxxz -0.1511 -0.0110 0.3243 -0.2794 0.3897 -0.3645 -0.1313
|
||
53 O :fyyz -0.1511 0.0110 0.3243 -0.2794 0.3897 -0.3645 0.1313
|
||
54 O :fzzz -0.1139 -0.0000 0.3258 -0.2044 0.1527 -0.3474 -0.0000
|
||
55 O :g500 -0.0001 0.0007 -0.0052 -0.0187 -0.0054 -0.0008 0.0094
|
||
56 O :g500 -0.0003 0.0000 -0.0105 -0.0374 -0.0108 -0.0016 0.0000
|
||
57 O :g500 -0.0012 -0.0007 -0.0240 -0.0194 -0.0012 0.0050 0.0257
|
||
58 O :g500 -0.0001 -0.0007 -0.0052 -0.0187 -0.0054 -0.0008 -0.0094
|
||
59 O :g500 -0.0012 0.0007 -0.0240 -0.0194 -0.0012 0.0050 -0.0257
|
||
60 O :g500 -0.0066 -0.0000 -0.0134 -0.0084 0.0302 -0.0049 -0.0000
|
||
|
||
Orbital 15
|
||
1 C :s -0.1224
|
||
2 C :s -0.7805
|
||
3 C :s 6.7705
|
||
4 C :s -11.1657
|
||
5 C :s -1.0299
|
||
6 C :pz -0.3476
|
||
7 C :pz 2.0165
|
||
8 C :pz -13.9528
|
||
9 C :pz -1.4344
|
||
12 C :dzz 0.3443
|
||
13 C :dxx 0.4561
|
||
14 C :dyy 0.4561
|
||
15 C :dzz -2.8728
|
||
16 C :dxx 0.3292
|
||
17 C :dyy 0.3292
|
||
18 C :dzz -3.2717
|
||
21 C :fzzz -0.1501
|
||
22 C :fxxz 0.6148
|
||
23 C :fyyz 0.6148
|
||
24 C :fzzz -0.1474
|
||
27 C :g500 0.2110
|
||
29 C :g500 0.2110
|
||
30 C :g500 0.1495
|
||
32 O :s 0.2463
|
||
33 O :s 1.9703
|
||
34 O :s 6.0953
|
||
35 O :s 8.3682
|
||
36 O :pz -0.0509
|
||
37 O :pz -0.4225
|
||
38 O :pz 2.3890
|
||
39 O :pz 1.7700
|
||
40 O :dxx 0.0255
|
||
41 O :dyy 0.0255
|
||
42 O :dzz -0.0551
|
||
43 O :dxx 0.0826
|
||
44 O :dyy 0.0826
|
||
45 O :dzz 0.4101
|
||
46 O :dxx 1.7622
|
||
47 O :dyy 1.7622
|
||
48 O :dzz -2.0803
|
||
52 O :fxxz -0.0918
|
||
53 O :fyyz -0.0918
|
||
54 O :fzzz 0.2869
|
||
55 O :g500 0.0156
|
||
56 O :g500 0.0312
|
||
58 O :g500 0.0156
|
||
60 O :g500 -0.0509
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px 0.6982 -0.0299 -0.4838 0.3174 -0.0402 -1.2320 0.0726
|
||
2 C :px -0.0613 -0.7935 0.7820 -1.2564 0.1014 -2.7393 -4.2977
|
||
3 C :px -0.1651 2.3301 -4.9882 0.5473 -5.9647 12.7903 3.1088
|
||
4 C :px -0.1566 -1.9051 0.0966 -2.3257 -0.6184 -0.5573 -1.6624
|
||
5 C :dxz 0.0419 0.0068 0.0464 -0.0437 -0.3149 -0.0662 0.0505
|
||
6 C :dxz -0.0397 -0.1658 -0.3933 -0.7320 0.6050 0.4275 -2.5060
|
||
7 C :dxz 0.0230 -0.2742 -0.3240 -1.6705 -3.1390 0.4549 -1.9290
|
||
8 C :fxxx -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267
|
||
9 C :fxyy -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267
|
||
10 C :fxzz 0.0077 -0.0222 0.0193 -0.0473 -0.0663 -0.0644 -0.1363
|
||
11 C :fxxx -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512
|
||
12 C :fxyy -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512
|
||
13 C :fxzz -0.0016 -0.3523 0.3745 -0.5479 -0.0509 -1.2620 -1.5099
|
||
14 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694
|
||
15 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694
|
||
16 C :g500 0.0082 0.0014 0.0218 -0.0049 -0.1632 -0.0284 0.0636
|
||
17 O :px 0.8420 0.2811 0.1413 -0.5571 0.4679 0.1478 0.4927
|
||
18 O :px -0.0191 0.0599 0.2873 0.3650 -1.2632 -0.2748 0.6743
|
||
19 O :px -0.0492 0.1253 -0.7127 0.1035 7.3147 0.8635 1.6293
|
||
20 O :px -0.1151 0.8149 2.1818 4.0220 2.5096 -1.5701 3.5734
|
||
21 O :dxz -0.0091 -0.0046 0.0005 -0.0219 -0.0054 0.0240 -0.0809
|
||
22 O :dxz -0.0396 -0.0131 0.0512 0.0176 -0.1379 -0.0120 0.0025
|
||
23 O :dxz -0.0244 -0.2280 -0.2846 -1.0722 -0.7501 0.3908 -3.6297
|
||
24 O :fxxx 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142
|
||
25 O :fxyy 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142
|
||
26 O :fxzz 0.0050 0.0050 0.0012 0.0117 0.0012 -0.0011 0.0320
|
||
27 O :fxxx -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406
|
||
28 O :fxyy -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406
|
||
29 O :fxzz 0.0030 0.0544 0.1631 0.2758 -0.5167 -0.1591 0.7012
|
||
30 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268
|
||
31 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268
|
||
32 O :g500 0.0003 -0.0052 -0.0054 -0.0232 -0.0211 0.0057 -0.0732
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px -0.0000 0.4005 0.6469 -0.7151
|
||
2 C :px 0.0000 -0.7881 -1.2903 3.4909
|
||
3 C :px 0.0000 -1.1315 11.8279 -5.7359
|
||
4 C :px 0.0000 -0.5655 -0.6954 0.3447
|
||
5 C :dxz -0.0000 -0.5491 0.6051 0.2713
|
||
6 C :dxz 0.0000 2.0770 -2.2523 0.9234
|
||
7 C :dxz 0.0000 -2.3664 1.1854 0.1886
|
||
8 C :fxxx 0.0228 -0.0080 -0.1120 -0.0076
|
||
9 C :fxyy -0.0683 -0.0080 -0.1120 -0.0076
|
||
10 C :fxzz -0.0000 -0.1406 -0.0101 0.2585
|
||
11 C :fxxx -0.2183 -0.0961 -1.3460 1.2759
|
||
12 C :fxyy 0.6550 -0.0961 -1.3460 1.2759
|
||
13 C :fxzz 0.0000 -1.3133 -1.6523 0.5548
|
||
14 C :g500 -0.0071 -0.2098 0.2315 0.0054
|
||
15 C :g500 0.0213 -0.2098 0.2315 0.0054
|
||
16 C :g500 -0.0000 -0.3665 0.2217 0.0178
|
||
17 O :px 0.0000 -0.5187 0.1443 0.2078
|
||
18 O :px -0.0000 -2.1124 2.1304 3.3891
|
||
19 O :px 0.0000 11.9455 -8.1687 -13.8788
|
||
20 O :px -0.0000 1.1028 -1.0745 0.6650
|
||
21 O :dxz -0.0000 -0.0057 0.0320 0.0311
|
||
22 O :dxz -0.0000 -0.3571 -0.1006 0.2657
|
||
23 O :dxz 0.0000 -0.4752 1.4406 2.0784
|
||
24 O :fxxx -0.0014 -0.0386 0.0285 0.0509
|
||
25 O :fxyy 0.0043 -0.0386 0.0285 0.0509
|
||
26 O :fxzz -0.0000 -0.0021 0.0221 -0.0059
|
||
27 O :fxxx 0.0063 -1.0200 0.9150 1.4805
|
||
28 O :fxyy -0.0190 -1.0200 0.9150 1.4805
|
||
29 O :fxzz -0.0000 -1.0958 0.7260 1.1038
|
||
30 O :g500 -0.0019 -0.0148 0.0131 -0.0022
|
||
31 O :g500 0.0056 -0.0148 0.0131 -0.0022
|
||
32 O :g500 -0.0000 -0.0095 0.0466 0.0560
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py 0.6982 -0.0299 -0.4838 0.3174 -0.0402 -1.2320 0.0726
|
||
2 C :py -0.0613 -0.7935 0.7820 -1.2564 0.1014 -2.7393 -4.2977
|
||
3 C :py -0.1651 2.3301 -4.9882 0.5473 -5.9647 12.7903 3.1088
|
||
4 C :py -0.1566 -1.9051 0.0966 -2.3257 -0.6184 -0.5573 -1.6624
|
||
5 C :dyz 0.0419 0.0068 0.0464 -0.0437 -0.3149 -0.0662 0.0505
|
||
6 C :dyz -0.0397 -0.1658 -0.3933 -0.7320 0.6050 0.4275 -2.5060
|
||
7 C :dyz 0.0230 -0.2742 -0.3240 -1.6705 -3.1390 0.4549 -1.9290
|
||
8 C :fxxy -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267
|
||
9 C :fyyy -0.0007 -0.0148 0.0209 -0.0087 0.0283 -0.0609 -0.0267
|
||
10 C :fyzz 0.0077 -0.0222 0.0193 -0.0473 -0.0663 -0.0644 -0.1363
|
||
11 C :fxxy -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512
|
||
12 C :fyyy -0.0035 -0.2931 0.4380 -0.2561 0.3618 -1.3214 -0.9512
|
||
13 C :fyzz -0.0016 -0.3523 0.3745 -0.5479 -0.0509 -1.2620 -1.5099
|
||
14 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694
|
||
15 C :g500 0.0068 0.0047 0.0208 0.0082 -0.1011 -0.0253 0.0694
|
||
16 C :g500 0.0082 0.0014 0.0218 -0.0049 -0.1632 -0.0284 0.0636
|
||
17 O :py 0.8420 0.2811 0.1413 -0.5571 0.4679 0.1478 0.4927
|
||
18 O :py -0.0191 0.0599 0.2873 0.3650 -1.2632 -0.2748 0.6743
|
||
19 O :py -0.0492 0.1253 -0.7127 0.1035 7.3147 0.8635 1.6293
|
||
20 O :py -0.1151 0.8149 2.1818 4.0220 2.5096 -1.5701 3.5734
|
||
21 O :dyz -0.0091 -0.0046 0.0005 -0.0219 -0.0054 0.0240 -0.0809
|
||
22 O :dyz -0.0396 -0.0131 0.0512 0.0176 -0.1379 -0.0120 0.0025
|
||
23 O :dyz -0.0244 -0.2280 -0.2846 -1.0722 -0.7501 0.3908 -3.6297
|
||
24 O :fxxy 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142
|
||
25 O :fyyy 0.0002 0.0013 0.0066 0.0078 -0.0213 -0.0053 0.0142
|
||
26 O :fyzz 0.0050 0.0050 0.0012 0.0117 0.0012 -0.0011 0.0320
|
||
27 O :fxxy -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406
|
||
28 O :fyyy -0.0003 0.0231 0.1229 0.1379 -0.6028 -0.1114 0.2406
|
||
29 O :fyzz 0.0030 0.0544 0.1631 0.2758 -0.5167 -0.1591 0.7012
|
||
30 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268
|
||
31 O :g500 0.0019 -0.0009 -0.0047 -0.0116 -0.0104 0.0078 -0.0268
|
||
32 O :g500 0.0003 -0.0052 -0.0054 -0.0232 -0.0211 0.0057 -0.0732
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py -0.0000 0.4005 0.6469 -0.7151
|
||
2 C :py 0.0000 -0.7881 -1.2903 3.4909
|
||
3 C :py 0.0000 -1.1315 11.8279 -5.7359
|
||
4 C :py 0.0000 -0.5655 -0.6954 0.3447
|
||
5 C :dyz -0.0000 -0.5491 0.6051 0.2713
|
||
6 C :dyz 0.0000 2.0770 -2.2523 0.9234
|
||
7 C :dyz 0.0000 -2.3664 1.1854 0.1886
|
||
8 C :fxxy -0.0683 -0.0080 -0.1120 -0.0076
|
||
9 C :fyyy 0.0228 -0.0080 -0.1120 -0.0076
|
||
10 C :fyzz 0.0000 -0.1406 -0.0101 0.2585
|
||
11 C :fxxy 0.6550 -0.0961 -1.3460 1.2759
|
||
12 C :fyyy -0.2183 -0.0961 -1.3460 1.2759
|
||
13 C :fyzz 0.0000 -1.3133 -1.6523 0.5548
|
||
14 C :g500 0.0213 -0.2098 0.2315 0.0054
|
||
15 C :g500 -0.0071 -0.2098 0.2315 0.0054
|
||
16 C :g500 -0.0000 -0.3665 0.2217 0.0178
|
||
17 O :py 0.0000 -0.5187 0.1443 0.2078
|
||
18 O :py -0.0000 -2.1124 2.1304 3.3891
|
||
19 O :py -0.0000 11.9455 -8.1687 -13.8788
|
||
20 O :py -0.0000 1.1028 -1.0745 0.6650
|
||
21 O :dyz -0.0000 -0.0057 0.0320 0.0311
|
||
22 O :dyz 0.0000 -0.3571 -0.1006 0.2657
|
||
23 O :dyz 0.0000 -0.4752 1.4406 2.0784
|
||
24 O :fxxy 0.0043 -0.0386 0.0285 0.0509
|
||
25 O :fyyy -0.0014 -0.0386 0.0285 0.0509
|
||
26 O :fyzz -0.0000 -0.0021 0.0221 -0.0059
|
||
27 O :fxxy -0.0190 -1.0200 0.9150 1.4805
|
||
28 O :fyyy 0.0063 -1.0200 0.9150 1.4805
|
||
29 O :fyzz -0.0000 -1.0958 0.7260 1.1038
|
||
30 O :g500 0.0056 -0.0148 0.0131 -0.0022
|
||
31 O :g500 -0.0019 -0.0148 0.0131 -0.0022
|
||
32 O :g500 -0.0000 -0.0095 0.0466 0.0560
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy 0.3986 -0.1700 1.1519 0.3488 -2.3806 1.1752 -0.5800
|
||
2 C :dxy -2.0434 0.6772 -7.0975 -3.1623 10.7786 -7.1165 0.6372
|
||
3 C :dxy 1.3230 -1.0351 0.9228 -0.5693 -1.0643 -0.0481 -0.4210
|
||
4 C :fxyz -0.0026 -0.0756 -0.0781 -0.1078 -0.1210 -0.4453 -0.1158
|
||
5 C :fxyz 0.0817 -0.3518 0.0658 -2.2360 0.0817 -0.9767 -1.3340
|
||
6 C :g500 0.1917 -0.0802 0.6023 0.2117 -1.1336 0.6472 -0.2560
|
||
7 C :g500 0.1917 -0.0802 0.6023 0.2117 -1.1336 0.6472 -0.2560
|
||
8 C :g500 0.2008 -0.1673 0.5752 -0.0382 -1.2259 0.2781 -0.4271
|
||
9 O :dxy 0.0030 0.0831 0.0214 0.0236 -0.0001 0.0466 0.0917
|
||
10 O :dxy 0.0287 -0.1859 -0.1224 -0.0185 -0.4185 -0.6261 0.3231
|
||
11 O :dxy -0.0517 1.7205 0.6034 2.4981 0.3254 2.1554 1.4669
|
||
12 O :fxyz -0.0051 -0.0012 -0.0093 0.0108 0.0279 -0.0003 0.0665
|
||
13 O :fxyz 0.0220 -0.2626 -0.0579 -0.6832 -0.2631 -1.5000 -1.8093
|
||
14 O :g500 -0.0013 0.0188 0.0033 0.0223 -0.0006 0.0102 0.0699
|
||
15 O :g500 -0.0013 0.0188 0.0033 0.0223 -0.0006 0.0102 0.0699
|
||
16 O :g500 0.0014 0.0514 0.0346 0.0864 0.0033 0.1532 0.1190
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -0.0000 -0.0545 -0.3621
|
||
2 C :dxy 0.0000 1.4144 8.2726
|
||
3 C :dxy -0.0000 0.2837 -0.4311
|
||
4 C :fxyz -0.0000 -0.1449 0.1500
|
||
5 C :fxyz -0.0000 1.2948 0.2533
|
||
6 C :g500 -0.2874 -0.1770 -0.9709
|
||
7 C :g500 0.2874 -0.1770 -0.9709
|
||
8 C :g500 -0.0000 0.9304 -0.8024
|
||
9 O :dxy -0.0000 -0.1242 -0.0174
|
||
10 O :dxy 0.0000 -0.2292 -0.0616
|
||
11 O :dxy 0.0000 -1.2060 -0.3435
|
||
12 O :fxyz 0.0000 0.1085 -0.0477
|
||
13 O :fxyz -0.0000 0.5889 0.2760
|
||
14 O :g500 -0.0056 -0.0854 -0.0248
|
||
15 O :g500 0.0056 -0.0854 -0.0248
|
||
16 O :g500 -0.0000 -0.2014 0.0162
|
||
|
||
Total CPU time used in SIRIUS : 2.58 seconds
|
||
Total wall time used in SIRIUS : 0.94 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 13:56:59 2020
|
||
Host name : nazare013.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -112.3056916253962072
|
||
Iter. 1: Coupled cluster CC2 energy : -112.3056515123649177
|
||
Iter. 2: Coupled cluster CC2 energy : -112.3073350668969255
|
||
Iter. 3: Coupled cluster CC2 energy : -112.3074928240631323
|
||
Iter. 4: Coupled cluster CC2 energy : -112.3074453272358255
|
||
Iter. 5: Coupled cluster CC2 energy : -112.3074458470617856
|
||
Iter. 6: Coupled cluster CC2 energy : -112.3074471227083535
|
||
Iter. 7: Coupled cluster CC2 energy : -112.3074470987413349
|
||
Iter. 8: Coupled cluster CC2 energy : -112.3074470401843286
|
||
Iter. 9: Coupled cluster CC2 energy : -112.3074470448756443
|
||
|
||
CC2 energy converged to within 0.10D-07 is -112.307447044876
|
||
Final 2-norm of the CC vector function: 3.46849040D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -111.8866556500
|
||
|
||
Total MP2 energy: -112.3056916254
|
||
|
||
Total CC2 energy: -112.3074470449
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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.221
|
||
Start vector guessed from diagonal
|
||
... selected element no.222
|
||
Start vector guessed from diagonal
|
||
... selected element no.223
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4406205932 11.9898962536
|
||
2 0.4872049860 13.2575220634
|
||
3 0.6268124475 17.0564343368
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -111.866826451632576
|
||
@@ 1 2 -111.820242058863144
|
||
@@ 1 3 -111.680634597365525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9899 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7074 %
|
||
|
||
Double Excitation Contribution : 3.2926 %
|
||
|
||
||T1||/||T2|| : 5.4195
|
||
|
||
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 | | 0.974294 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.062875 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.074927 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.052023 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.055736 |
|
||
| 2 1 2 1 | 5 1 1 5 | 280 221 | 39281 | -0.037363 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.055736 |
|
||
| 3 1 3 1 | 5 1 1 5 | 311 221 | 48426 | -0.037363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.196680
|
||
|
||
Printed all double excitations greater than 0.036291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2575 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5212 %
|
||
|
||
Double Excitation Contribution : 2.4788 %
|
||
|
||
||T1||/||T2|| : 6.2724
|
||
|
||
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 | | 0.973613 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.043676 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.088320 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.048366 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.035347 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.035347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.197506
|
||
|
||
Printed all double excitations greater than 0.031488
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0564 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4731 %
|
||
|
||
Double Excitation Contribution : 3.5269 %
|
||
|
||
||T1||/||T2|| : 5.2301
|
||
|
||
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 | | 0.966606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.051535 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.086962 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.061350 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.055688 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.055688 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.196441
|
||
|
||
Printed all double excitations greater than 0.037560
|
||
|
||
--------------------------
|
||
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.221
|
||
Start vector guessed from diagonal
|
||
... selected element no.222
|
||
Start vector guessed from diagonal
|
||
... selected element no.223
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4106048760 11.1731270395
|
||
2 0.4506071394 12.2616439990
|
||
3 0.6105395001 16.6136249138
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -111.896842168867565
|
||
@@ 1 2 -111.856839905436431
|
||
@@ 1 3 -111.696907544730777
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3609 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1581 % / 0.4811 %
|
||
|
||
||T1||/||T2|| : 12.4684
|
||
|
||
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 | | 0.820002 |
|
||
| 1 1 | 2 5 | 222 | | 0.536587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.019496 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.021913 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.021072 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.021072 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9809
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.015989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2616 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2222 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1626 % / 0.6153 %
|
||
|
||
||T1||/||T2|| : 11.2943
|
||
|
||
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 | | -0.530416 |
|
||
| 1 1 | 2 5 | 222 | | 0.810015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.041934 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.023899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9694
|
||
|
||
|
||
Printed all single excitations greater than 0.199221
|
||
|
||
|
||
Printed all double excitations greater than 0.017639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2460 % / 0.7782 %
|
||
|
||
||T1||/||T2|| : 9.8307
|
||
|
||
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 | | 0.953546 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030149 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.032684 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | -0.023212 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.026754 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.026754 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9556
|
||
|
||
|
||
Printed all single excitations greater than 0.198973
|
||
|
||
|
||
Printed all double excitations greater than 0.020240
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.126
|
||
Start vector guessed from diagonal
|
||
... selected element no. 94
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4207089622 11.4480732099
|
||
2 0.5508981735 14.9907018606
|
||
3 0.6632318044 18.0474554505
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -111.886738082714814
|
||
@@ 2 2 -111.756548871341508
|
||
@@ 2 3 -111.644215240451203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5436 %
|
||
|
||
Double Excitation Contribution : 3.4564 %
|
||
|
||
||T1||/||T2|| : 5.2851
|
||
|
||
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 | | 0.965498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.041984 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.041425 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.068391 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.091487 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.059372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196513
|
||
|
||
Printed all double excitations greater than 0.037183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4309 %
|
||
|
||
Double Excitation Contribution : 2.5691 %
|
||
|
||
||T1||/||T2|| : 6.1583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 126 | | 0.950214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.034242 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.033953 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.054257 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.040746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.197414
|
||
|
||
Printed all double excitations greater than 0.032057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5076 %
|
||
|
||
Double Excitation Contribution : 4.4924 %
|
||
|
||
||T1||/||T2|| : 4.6108
|
||
|
||
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 | | 0.917255 |
|
||
| 2 1 | 2 4 | 95 | | 0.229552 |
|
||
| 2 1 | 3 4 | 96 | | -0.216179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.057719 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.052755 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.060145 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.061352 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.062207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195456
|
||
|
||
Printed all double excitations greater than 0.042391
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.126
|
||
Start vector guessed from diagonal
|
||
... selected element no. 94
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3647968978 9.9266285446
|
||
2 0.4988890299 13.5754610702
|
||
3 0.6413604971 17.4523069026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -111.942650147076463
|
||
@@ 2 2 -111.808558014994063
|
||
@@ 2 3 -111.666086547814430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1140 % / 0.4336 %
|
||
|
||
||T1||/||T2|| : 13.4766
|
||
|
||
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 | | 0.843005 |
|
||
| 2 1 | 2 5 | 126 | | 0.453568 |
|
||
| 2 1 | 3 5 | 127 | | -0.268864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.016433 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.016948 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.025421 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.019604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.014800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1694 % / 0.5969 %
|
||
|
||
||T1||/||T2|| : 11.3797
|
||
|
||
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 | | -0.502074 |
|
||
| 2 1 | 2 5 | 126 | | 0.817795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.017642 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022466 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023652 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.021285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.199232
|
||
|
||
|
||
Printed all double excitations greater than 0.017508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4381 % / 0.9974 %
|
||
|
||
||T1||/||T2|| : 8.2865
|
||
|
||
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 | | 0.852286 |
|
||
| 2 1 | 2 4 | 95 | | 0.404871 |
|
||
| 2 1 | 3 4 | 96 | | -0.265498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.026008 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.027108 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.026748 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023962
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.126
|
||
Start vector guessed from diagonal
|
||
... selected element no. 94
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4207089622 11.4480732099
|
||
2 0.5508981735 14.9907018606
|
||
3 0.6632318044 18.0474554505
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -111.886738082714814
|
||
@@ 3 2 -111.756548871341153
|
||
@@ 3 3 -111.644215240451203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4481 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5436 %
|
||
|
||
Double Excitation Contribution : 3.4564 %
|
||
|
||
||T1||/||T2|| : 5.2851
|
||
|
||
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 | | 0.965498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.041425 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.041984 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.068391 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.091487 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.059372 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9758
|
||
|
||
Printed all single excitations greater than 0.196513
|
||
|
||
Printed all double excitations greater than 0.037183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9907 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4309 %
|
||
|
||
Double Excitation Contribution : 2.5691 %
|
||
|
||
||T1||/||T2|| : 6.1583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 126 | | 0.950214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.034242 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.033953 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.040746 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.054257 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
Printed all single excitations greater than 0.197414
|
||
|
||
Printed all double excitations greater than 0.032057
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5076 %
|
||
|
||
Double Excitation Contribution : 4.4924 %
|
||
|
||
||T1||/||T2|| : 4.6108
|
||
|
||
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 | | 0.917255 |
|
||
| 3 1 | 2 4 | 95 | | 0.229552 |
|
||
| 3 1 | 3 4 | 96 | | -0.216179 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.057719 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.061352 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.062207 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.052755 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.060145 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
Printed all single excitations greater than 0.195456
|
||
|
||
Printed all double excitations greater than 0.042391
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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.126
|
||
Start vector guessed from diagonal
|
||
... selected element no. 94
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3647968978 9.9266285446
|
||
2 0.4988890299 13.5754610703
|
||
3 0.6413604971 17.4523069026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -111.942650147076478
|
||
@@ 3 2 -111.808558014993793
|
||
@@ 3 3 -111.666086547814444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9266 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4524 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1140 % / 0.4336 %
|
||
|
||
||T1||/||T2|| : 13.4766
|
||
|
||
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 | | 0.843005 |
|
||
| 3 1 | 2 5 | 126 | | 0.453568 |
|
||
| 3 1 | 3 5 | 127 | | -0.268864 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.016433 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.016948 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.025421 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.019604 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9951
|
||
|
||
|
||
Printed all single excitations greater than 0.199452
|
||
|
||
|
||
Printed all double excitations greater than 0.014800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2337 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1694 % / 0.5969 %
|
||
|
||
||T1||/||T2|| : 11.3797
|
||
|
||
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 | | -0.502074 |
|
||
| 3 1 | 2 5 | 126 | | 0.817795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.017642 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.022466 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.023652 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.021285 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9606
|
||
|
||
|
||
Printed all single excitations greater than 0.199232
|
||
|
||
|
||
Printed all double excitations greater than 0.017508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4381 % / 0.9974 %
|
||
|
||
||T1||/||T2|| : 8.2865
|
||
|
||
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 | | 0.852286 |
|
||
| 3 1 | 2 4 | 95 | | 0.404871 |
|
||
| 3 1 | 3 4 | 96 | | -0.265498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.026008 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.026748 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.027108 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198559
|
||
|
||
|
||
Printed all double excitations greater than 0.023962
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 65
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7251141017 19.7313584176
|
||
2 0.7559394637 20.5701591858
|
||
3 0.7586277069 20.6433100039
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -111.582332943169050
|
||
@@ 4 2 -111.551507581190947
|
||
@@ 4 3 -111.548819338008897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7812 %
|
||
|
||
Double Excitation Contribution : 3.2188 %
|
||
|
||
||T1||/||T2|| : 5.4834
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.978262 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.050899 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.058575 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.064089 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.041252 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.054259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.196755
|
||
|
||
Printed all double excitations greater than 0.035882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8824 %
|
||
|
||
Double Excitation Contribution : 3.1176 %
|
||
|
||
||T1||/||T2|| : 5.5745
|
||
|
||
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 | | -0.611943 |
|
||
| 2 3 | 2 1 | 113 | | -0.266528 |
|
||
| 3 2 | 1 1 | 81 | | 0.611943 |
|
||
| 3 2 | 2 1 | 82 | | 0.266528 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008625 |
|
||
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.007942 |
|
||
| 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | -0.007071 |
|
||
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008011 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008625 |
|
||
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.007942 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.013250 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.010355 |
|
||
| 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | 0.007071 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.013250 |
|
||
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.008011 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.010355 |
|
||
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007780 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010699 |
|
||
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.009505 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.013932 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010221 |
|
||
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.008617 |
|
||
| 1 2 3 1 | 40 1 1 3 | 211 63 | 14223 | 0.007780 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010699 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.013932 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.010221 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.008617 |
|
||
| 3 1 1 2 | 1 1 3 1 | 63 156 | 35093 | -0.007780 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.013932 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.010221 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.008617 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010699 |
|
||
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.009505 |
|
||
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | -0.007780 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.013932 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.010221 |
|
||
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.008617 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.010699 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.008522 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.022342 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.017808 |
|
||
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.009268 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.011556 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.016291 |
|
||
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.007731 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.030263 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.010853 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008522 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010236 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.020446 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015067 |
|
||
| 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.007296 |
|
||
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.008237 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.030155 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.028732 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.011938 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.013015 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.009713 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.012187 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.007882 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.010264 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.009835 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.008522 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.010236 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.020446 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.015067 |
|
||
| 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | 0.007296 |
|
||
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | -0.008237 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.030155 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.028732 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | -0.011938 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.013015 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.009835 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.022342 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.017808 |
|
||
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.009268 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.011556 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.016291 |
|
||
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | -0.007731 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.030155 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.031416 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.011734 |
|
||
| 3 1 2 1 | 8 46 1 5 | 88 266 | 88794 | 0.007226 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.015530 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.007882 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.010264 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.008522 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.030155 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.031416 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.011734 |
|
||
| 2 1 3 1 | 7 27 1 4 | 118 192 | 78316 | -0.007226 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.015530 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.030263 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.010853 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.009713 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.012187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9545
|
||
|
||
Printed all single excitations greater than 0.196858
|
||
|
||
Printed all double excitations greater than 0.007063
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.6433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4937 %
|
||
|
||
Double Excitation Contribution : 3.5063 %
|
||
|
||
||T1||/||T2|| : 5.2460
|
||
|
||
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 | | 0.621937 |
|
||
| 2 3 | 2 1 | 113 | | 0.245394 |
|
||
| 3 2 | 1 1 | 81 | | 0.621937 |
|
||
| 3 2 | 2 1 | 82 | | 0.245394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | 14075 | 0.010409 |
|
||
| 3 2 1 1 | 3 1 3 3 | 65 63 | 14077 | -0.007522 |
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009677 |
|
||
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.008164 |
|
||
| 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | -0.007917 |
|
||
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.008567 |
|
||
| 3 2 1 1 | 1 3 3 3 | 63 65 | 14527 | -0.007522 |
|
||
| 3 2 1 1 | 1 1 4 4 | 94 94 | 21112 | 0.010356 |
|
||
| 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.010231 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | 0.009677 |
|
||
| 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | 0.010231 |
|
||
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | 0.008164 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.029594 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.023647 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.016752 |
|
||
| 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | -0.007917 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.023647 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.013183 |
|
||
| 3 2 1 1 | 3 2 5 5 | 127 126 | 28377 | 0.008949 |
|
||
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | 0.008567 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.016752 |
|
||
| 3 2 1 1 | 2 3 5 5 | 126 127 | 28602 | 0.008949 |
|
||
| 4 2 2 1 | 4 1 1 3 | 159 63 | 14171 | -0.007851 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010819 |
|
||
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.010069 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.014439 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.010069 |
|
||
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.008720 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.009774 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | -0.007953 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.007953 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | 0.009774 |
|
||
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | -0.010069 |
|
||
| 3 1 1 2 | 1 20 3 1 | 63 175 | 39387 | 0.007851 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | 0.014439 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | 0.010069 |
|
||
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | -0.008720 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | -0.010819 |
|
||
| 4 1 2 2 | 4 20 1 1 | 159 175 | 39483 | 0.009842 |
|
||
| 1 1 3 2 | 40 1 1 1 | 211 156 | 35241 | 0.010045 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.023075 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.018325 |
|
||
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.009603 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.011924 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.016752 |
|
||
| 4 1 1 1 | 16 27 1 4 | 16 192 | 78214 | 0.007987 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.031244 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.011144 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.008631 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.010533 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.020988 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.015385 |
|
||
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.008373 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.032243 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.029120 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.011902 |
|
||
| 4 1 1 1 | 7 28 1 4 | 7 193 | 78347 | -0.007667 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.013123 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.009067 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.011301 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.007729 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.010269 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | -0.010107 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | 0.008631 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | 0.010533 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | -0.020988 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | 0.015385 |
|
||
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | 0.008373 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.032243 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | -0.029120 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | 0.011902 |
|
||
| 4 1 1 1 | 9 46 4 5 | 57 266 | 88763 | -0.007667 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | 0.013123 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.010107 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | -0.023075 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | -0.018325 |
|
||
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | -0.009603 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | -0.011924 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | 0.016752 |
|
||
| 3 1 2 1 | 17 45 1 5 | 97 265 | 88661 | 0.007987 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.035398 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | -0.033195 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | 0.012356 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | 0.015956 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | 0.007729 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | -0.010269 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.035398 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.033195 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.012356 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.015956 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | -0.031244 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | -0.011144 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | 0.009067 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | -0.011301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9581
|
||
|
||
Printed all single excitations greater than 0.196462
|
||
|
||
Printed all double excitations greater than 0.007490
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 65
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6988074708 19.0155185777
|
||
2 0.7450175515 20.2729588373
|
||
3 0.7558134769 20.5667309115
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -111.608639574038861
|
||
@@ 4 2 -111.562429493366835
|
||
@@ 4 3 -111.551633567957410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0155 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1489 % / 0.4918 %
|
||
|
||
||T1||/||T2|| : 12.4535
|
||
|
||
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 | | -0.250099 |
|
||
| 3 2 | 1 1 | 81 | | -0.250099 |
|
||
| 4 1 | 1 5 | 65 | | 0.893118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.019015 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.025530 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.018928 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.016385 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.016385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9616
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.016008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2486 % / 0.7081 %
|
||
|
||
||T1||/||T2|| : 10.1749
|
||
|
||
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 | | 0.530615 |
|
||
| 2 3 | 2 1 | 113 | | 0.275631 |
|
||
| 3 2 | 1 1 | 81 | | 0.530615 |
|
||
| 3 2 | 2 1 | 82 | | 0.275631 |
|
||
| 4 1 | 1 5 | 65 | | 0.436701 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.007755 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.005437 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.007755 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.005437 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | -0.004093 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004587 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.010130 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.008012 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.007599 |
|
||
| 1 2 3 1 | 40 5 1 5 | 211 129 | (+) 29139 | 0.004423 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.010130 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.008012 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.007599 |
|
||
| 3 1 1 2 | 5 1 5 1 | 129 156 | (+) 35159 | 0.004423 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004587 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004093 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.009816 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.013166 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.005924 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.009616 |
|
||
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.005790 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.007402 |
|
||
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007181 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.008748 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.009373 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006502 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.007499 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | -0.004923 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | 0.004846 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005960 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.006893 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.008386 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.012751 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.004424 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.004400 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.003918 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004083 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.006719 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.008835 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004339 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.006469 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.010896 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.010529 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.011718 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.006044 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.004910 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | 0.005228 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005505 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.004747 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.005800 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | -0.003995 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005217 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004032 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004171 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.003918 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004083 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.006719 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.008835 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004339 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.006469 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.010896 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.011718 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.004910 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005505 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.010529 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.006044 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | -0.004032 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | 0.004171 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.008748 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.009373 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006502 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.007499 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.004923 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.004846 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005960 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.006893 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.012265 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.013471 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005128 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006713 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | -0.003995 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005217 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.007402 |
|
||
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007181 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.012265 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.013471 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005128 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006713 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.008386 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.012751 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.004424 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.004400 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.004747 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.005800 |
|
||
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.005228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.199041
|
||
|
||
|
||
Printed all double excitations greater than 0.003912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5667 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3193 % / 0.8292 %
|
||
|
||
||T1||/||T2|| : 9.2774
|
||
|
||
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 | | 0.617856 |
|
||
| 2 3 | 2 1 | 113 | | 0.269512 |
|
||
| 3 2 | 1 1 | 81 | | -0.617856 |
|
||
| 3 2 | 2 1 | 82 | | -0.269512 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 3 3 | 63 63 | (-) 14075 | 0.005165 |
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | (-) 14107 | 0.004844 |
|
||
| 3 2 1 1 | 3 1 5 3 | 127 63 | (-) 14139 | 0.004301 |
|
||
| 3 2 1 1 | 1 1 4 4 | 94 94 | (-) 21112 | 0.005121 |
|
||
| 3 2 1 1 | 2 1 4 4 | 95 94 | (-) 21113 | 0.005177 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | (-) 21307 | 0.004844 |
|
||
| 3 2 1 1 | 1 2 4 4 | 94 95 | (-) 21338 | 0.005177 |
|
||
| 3 2 1 1 | 1 1 3 5 | 63 125 | (+) 28087 | -0.005384 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.012703 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.010949 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.007499 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.010949 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.006260 |
|
||
| 3 2 1 1 | 1 3 3 5 | 63 127 | (-) 28539 | 0.004301 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.007499 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | (-) 14176 | 0.004844 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | 0.004844 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004844 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | (-) 40517 | -0.004844 |
|
||
| 4 1 2 2 | 4 20 1 1 | 159 175 | (-) 39483 | -0.004962 |
|
||
| 1 1 3 2 | 40 1 1 1 | 211 156 | (-) 35241 | 0.004962 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | (-) 72951 | -0.004302 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | 0.010494 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | -0.011275 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | 0.007808 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | -0.008987 |
|
||
| 4 1 1 1 | 8 27 1 4 | 8 192 | (+) 78206 | 0.004318 |
|
||
| 4 1 1 1 | 8 27 1 4 | 8 192 | (-) 78206 | -0.004677 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | (+) 78207 | 0.005892 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | (-) 78207 | -0.005831 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | -0.007131 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | 0.008222 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | 0.010476 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | -0.015269 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | 0.005908 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | -0.005478 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | -0.004302 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | -0.005291 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | 0.005167 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | 0.008007 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | -0.010318 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | -0.005768 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | 0.007604 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.013641 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | 0.013215 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | -0.013823 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | -0.007628 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | 0.005686 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (+) 78348 | -0.006291 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | 0.006430 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.004719 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | -0.005755 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | -0.005595 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (+) 88598 | -0.004782 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | (-) 88598 | 0.004964 |
|
||
| 4 1 1 1 | 5 45 3 5 | 37 265 | (+) 88601 | -0.004473 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.004302 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005291 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005167 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.008007 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.010318 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005768 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007604 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.013641 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.013823 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.005686 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.006430 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.013215 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.007628 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (+) 78151 | 0.004782 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | (-) 78151 | -0.004964 |
|
||
| 3 1 2 1 | 18 26 1 4 | 98 191 | (+) 78154 | 0.004473 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.010494 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.011275 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.007808 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008987 |
|
||
| 3 1 2 1 | 9 45 1 5 | 89 265 | (+) 88653 | -0.004318 |
|
||
| 3 1 2 1 | 9 45 1 5 | 89 265 | (-) 88653 | 0.004677 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | (+) 88654 | -0.005892 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | (-) 88654 | 0.005831 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.007131 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.008222 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.016798 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.016532 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.006259 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007977 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005595 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | (-) 72920 | 0.004302 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.016798 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | -0.016532 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | 0.006259 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | 0.007977 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.010476 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.015269 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005908 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005478 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.004719 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.005755 |
|
||
| 4 2 1 2 | 2 3 3 1 | 34 278 | (+) 90444 | -0.006291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.198848
|
||
|
||
|
||
Printed all double excitations greater than 0.004287
|
||
|
||
|
||
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 : -112.3074470448756443
|
||
Iter. 1: Coupled cluster CCSD energy : -112.3123822066378921
|
||
Iter. 2: Coupled cluster CCSD energy : -112.3171075826247858
|
||
Iter. 3: Coupled cluster CCSD energy : -112.3170390352082109
|
||
Iter. 4: Coupled cluster CCSD energy : -112.3169923097923970
|
||
Iter. 5: Coupled cluster CCSD energy : -112.3170009927852959
|
||
Iter. 6: Coupled cluster CCSD energy : -112.3170006728030899
|
||
Iter. 7: Coupled cluster CCSD energy : -112.3170005095625612
|
||
Iter. 8: Coupled cluster CCSD energy : -112.3170004563923214
|
||
Iter. 9: Coupled cluster CCSD energy : -112.3170004547687597
|
||
|
||
CCSD energy converged to within 0.10D-07 is -112.317000454769
|
||
Final 2-norm of the CC vector function: 7.31638179D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -111.8866556500
|
||
|
||
Total RSTAR energy: -112.3074470449
|
||
|
||
Total CCSD energy: -112.3170004548
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.4396828103 11.9643778813
|
||
2 0.4840796613 13.1724776526
|
||
3 0.6256514739 17.0248426373
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -111.877317644479120
|
||
@@ 1 2 -111.832920793441261
|
||
@@ 1 3 -111.691348980886545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9644 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6504 %
|
||
|
||
Double Excitation Contribution : 4.3496 %
|
||
|
||
||T1||/||T2|| : 4.6894
|
||
|
||
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 | | 0.968428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.062427 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.086227 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.066054 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.060999 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.060999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.195602
|
||
|
||
Printed all double excitations greater than 0.041711
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2738 %
|
||
|
||
Double Excitation Contribution : 3.7262 %
|
||
|
||
||T1||/||T2|| : 5.0830
|
||
|
||
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 | | 0.966691 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.054804 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.104029 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.076575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.196238
|
||
|
||
Printed all double excitations greater than 0.038607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0248 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3759 %
|
||
|
||
Double Excitation Contribution : 4.6241 %
|
||
|
||
||T1||/||T2|| : 4.5416
|
||
|
||
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 | | 0.959510 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.053131 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.097559 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.075088 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.061017 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.061017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.195321
|
||
|
||
Printed all double excitations greater than 0.043007
|
||
|
||
--------------------------
|
||
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 0.4100515490 11.1580702461
|
||
2 0.4496822973 12.2364777644
|
||
3 0.6099605099 16.5978697869
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -111.906948905754746
|
||
@@ 1 2 -111.867318157463885
|
||
@@ 1 3 -111.707039944901737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1769 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1542 % / 0.6689 %
|
||
|
||
||T1||/||T2|| : 10.9771
|
||
|
||
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 | | 0.822580 |
|
||
| 1 1 | 2 5 | 222 | | 0.530627 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.021126 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.025274 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.024229 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.024229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.199175
|
||
|
||
|
||
Printed all double excitations greater than 0.018145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0075 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1417 % / 0.8509 %
|
||
|
||
||T1||/||T2|| : 9.9877
|
||
|
||
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 | | -0.523736 |
|
||
| 1 1 | 2 5 | 222 | | 0.811599 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.046740 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.029093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199005
|
||
|
||
|
||
Printed all double excitations greater than 0.019925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5979 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2167 % / 1.0243 %
|
||
|
||
||T1||/||T2|| : 8.9207
|
||
|
||
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 | | 0.951188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.030625 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.037624 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | -0.029164 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.029759 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.029759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9538
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022280
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4177807337 11.3683920598
|
||
2 0.5495055000 14.9528052865
|
||
3 0.6700503995 18.2329988604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -111.899219721084989
|
||
@@ 2 2 -111.767494954751271
|
||
@@ 2 3 -111.646950055286354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2282 %
|
||
|
||
Double Excitation Contribution : 4.7718 %
|
||
|
||
||T1||/||T2|| : 4.4673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.957731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.047353 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.045956 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.072428 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.105566 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.077850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.195170
|
||
|
||
Printed all double excitations greater than 0.043689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4823 %
|
||
|
||
Double Excitation Contribution : 3.5177 %
|
||
|
||
||T1||/||T2|| : 5.2371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 126 | | 0.944586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037772 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.037677 |
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.038717 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.069122 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.047634 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.196451
|
||
|
||
Printed all double excitations greater than 0.037511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3436 %
|
||
|
||
Double Excitation Contribution : 4.6564 %
|
||
|
||
||T1||/||T2|| : 4.5250
|
||
|
||
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 | | 0.903229 |
|
||
| 2 1 | 2 4 | 95 | | 0.255590 |
|
||
| 2 1 | 3 4 | 96 | | -0.234642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.048729 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.044359 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.053625 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.055677 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.057731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195288
|
||
|
||
Printed all double excitations greater than 0.043157
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3635085176 9.8915699355
|
||
2 0.4967476536 13.5171912588
|
||
3 0.6458030467 17.5731948282
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -111.953491937188673
|
||
@@ 2 2 -111.820252801120830
|
||
@@ 2 3 -111.671197408050077
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1067 % / 0.6547 %
|
||
|
||
||T1||/||T2|| : 11.4165
|
||
|
||
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 | | 0.844384 |
|
||
| 2 1 | 2 5 | 126 | | 0.449175 |
|
||
| 2 1 | 3 5 | 127 | | -0.268285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.019618 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.021049 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.032357 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.026188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1597 % / 0.8845 %
|
||
|
||
||T1||/||T2|| : 9.7345
|
||
|
||
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 | | -0.496932 |
|
||
| 2 1 | 2 5 | 126 | | 0.818901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.021392 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027594 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030894 |
|
||
| 2 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | 0.020889 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.024042 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | -0.020505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3440 % / 1.0605 %
|
||
|
||
||T1||/||T2|| : 8.3787
|
||
|
||
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 | | 0.830066 |
|
||
| 2 1 | 2 4 | 95 | | 0.433642 |
|
||
| 2 1 | 3 4 | 96 | | -0.281980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.024411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.023702
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4177807337 11.3683920598
|
||
2 0.5495055000 14.9528052864
|
||
3 0.6700503995 18.2329988604
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -111.899219721084876
|
||
@@ 3 2 -111.767494954751811
|
||
@@ 3 3 -111.646950055286311
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2282 %
|
||
|
||
Double Excitation Contribution : 4.7718 %
|
||
|
||
||T1||/||T2|| : 4.4673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.957731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.045956 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.047353 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.072428 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.105566 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.077850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.195170
|
||
|
||
Printed all double excitations greater than 0.043689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4823 %
|
||
|
||
Double Excitation Contribution : 3.5177 %
|
||
|
||
||T1||/||T2|| : 5.2371
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 126 | | 0.944586 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.037772 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.037677 |
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.038717 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.047634 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.069122 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
Printed all single excitations greater than 0.196451
|
||
|
||
Printed all double excitations greater than 0.037511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3436 %
|
||
|
||
Double Excitation Contribution : 4.6564 %
|
||
|
||
||T1||/||T2|| : 4.5250
|
||
|
||
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 | | 0.903229 |
|
||
| 3 1 | 2 4 | 95 | | 0.255590 |
|
||
| 3 1 | 3 4 | 96 | | -0.234642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.048729 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.055677 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.057731 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.044359 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.053625 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.195288
|
||
|
||
Printed all double excitations greater than 0.043157
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3635085176 9.8915699355
|
||
2 0.4967476536 13.5171912588
|
||
3 0.6458030467 17.5731948282
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -111.953491937188687
|
||
@@ 3 2 -111.820252801121057
|
||
@@ 3 3 -111.671197408050091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2386 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1067 % / 0.6547 %
|
||
|
||
||T1||/||T2|| : 11.4165
|
||
|
||
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 | | 0.844384 |
|
||
| 3 1 | 2 5 | 126 | | 0.449175 |
|
||
| 3 1 | 3 5 | 127 | | -0.268285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.019618 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.021049 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.032357 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.026188 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
|
||
Printed all single excitations greater than 0.199237
|
||
|
||
|
||
Printed all double excitations greater than 0.017452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9557 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1597 % / 0.8845 %
|
||
|
||
||T1||/||T2|| : 9.7345
|
||
|
||
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 | | -0.496932 |
|
||
| 3 1 | 2 5 | 126 | | 0.818901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.021392 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.027594 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.030894 |
|
||
| 3 1 1 1 | 28 23 3 4 | 90 188 | (-) 42352 | 0.020889 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.024042 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | -0.020505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020438
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3440 % / 1.0605 %
|
||
|
||
||T1||/||T2|| : 8.3787
|
||
|
||
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 | | 0.830066 |
|
||
| 3 1 | 2 4 | 95 | | 0.433642 |
|
||
| 3 1 | 3 4 | 96 | | -0.281980 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.024411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.023702
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.7183691697 19.5478194804
|
||
2 0.7529317510 20.4883151597
|
||
3 0.7541597610 20.5217310110
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -111.598631285100595
|
||
@@ 4 2 -111.564068703792913
|
||
@@ 4 3 -111.562840693814579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5478 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0632 %
|
||
|
||
Double Excitation Contribution : 5.9368 %
|
||
|
||
||T1||/||T2|| : 3.9805
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.966108 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.071972 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.056799 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.056799 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.050495 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.069185 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.083246 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | 72869 | -0.050147 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.068872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.193972
|
||
|
||
Printed all double excitations greater than 0.048731
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.4617 %
|
||
|
||
Double Excitation Contribution : 5.5383 %
|
||
|
||
||T1||/||T2|| : 4.1299
|
||
|
||
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 | | 0.605069 |
|
||
| 2 3 | 2 1 | 113 | | 0.259682 |
|
||
| 3 2 | 1 1 | 81 | | 0.605069 |
|
||
| 3 2 | 2 1 | 82 | | 0.259682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.060462 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.064184 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.064184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9375
|
||
|
||
Printed all single excitations greater than 0.194383
|
||
|
||
Printed all double excitations greater than 0.047067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.5217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1556 %
|
||
|
||
Double Excitation Contribution : 3.8444 %
|
||
|
||
||T1||/||T2|| : 5.0012
|
||
|
||
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 | | -0.603286 |
|
||
| 2 3 | 2 1 | 113 | | -0.273721 |
|
||
| 3 2 | 1 1 | 81 | | 0.603286 |
|
||
| 3 2 | 2 1 | 82 | | 0.273721 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.008625 |
|
||
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.008636 |
|
||
| 3 2 1 1 | 2 1 5 3 | 126 63 | 14138 | -0.008202 |
|
||
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.009659 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.008625 |
|
||
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.008636 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.034734 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.024573 |
|
||
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.014104 |
|
||
| 3 2 1 1 | 6 1 5 5 | 130 125 | 28154 | -0.008167 |
|
||
| 3 2 1 1 | 1 2 3 5 | 63 126 | 28313 | 0.008202 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.034734 |
|
||
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.009659 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.024573 |
|
||
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.014104 |
|
||
| 3 2 1 1 | 1 6 5 5 | 125 130 | 29279 | 0.008167 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.010729 |
|
||
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.010900 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.016625 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.014459 |
|
||
| 4 2 2 1 | 11 2 1 5 | 166 126 | 28416 | 0.008100 |
|
||
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.012721 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.010729 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.016625 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.014459 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | 28463 | -0.008100 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.012721 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.016625 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.014459 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.012721 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.010729 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | 35608 | 0.008100 |
|
||
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.010900 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.016625 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.014459 |
|
||
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.012721 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.010729 |
|
||
| 3 1 1 2 | 2 27 5 1 | 126 182 | 41032 | 0.008100 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.011933 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.018850 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.014877 |
|
||
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.009055 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.010065 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.014238 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.033401 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.012374 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.011933 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.011590 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.023911 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.016906 |
|
||
| 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.008703 |
|
||
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.009278 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.026236 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.026331 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.011166 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.011990 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.010203 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.014052 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.008847 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.010897 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.008959 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.011933 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.011590 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.023911 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.016906 |
|
||
| 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | 0.008703 |
|
||
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | -0.009278 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.026236 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.026331 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | -0.011166 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.011990 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.008959 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.018850 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.014877 |
|
||
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.009055 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.010065 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.014238 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.026236 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.030373 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.011615 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.015516 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.008847 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.010897 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.011933 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.026236 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.030373 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.011615 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.015516 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.033401 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.012374 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.010203 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.014052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
Printed all single excitations greater than 0.196118
|
||
|
||
Printed all double excitations greater than 0.007843
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.6954517567 18.9242049509
|
||
2 0.7408221961 20.1587974101
|
||
3 0.7488091056 20.3761322720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -111.621548698074434
|
||
@@ 4 2 -111.576178258641633
|
||
@@ 4 3 -111.568191349183181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9242 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1425 % / 0.7635 %
|
||
|
||
||T1||/||T2|| : 10.4581
|
||
|
||
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 | | -0.229146 |
|
||
| 3 2 | 1 1 | 81 | | -0.229146 |
|
||
| 4 1 | 1 5 | 65 | | 0.905827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.024877 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.035652 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.026952 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.020164 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.020164 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9638
|
||
|
||
|
||
Printed all single excitations greater than 0.199092
|
||
|
||
|
||
Printed all double excitations greater than 0.019037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.1588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7910 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2178 % / 0.9912 %
|
||
|
||
||T1||/||T2|| : 9.0396
|
||
|
||
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 | | 0.532478 |
|
||
| 2 3 | 2 1 | 113 | | 0.286457 |
|
||
| 3 2 | 1 1 | 81 | | 0.532478 |
|
||
| 3 2 | 2 1 | 82 | | 0.286457 |
|
||
| 4 1 | 1 5 | 65 | | 0.402885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.017913 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.012308 |
|
||
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.007674 |
|
||
| 3 2 1 1 | 6 1 5 5 | 130 125 | (-) 28154 | 0.004484 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.017913 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.012308 |
|
||
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.007674 |
|
||
| 3 2 1 1 | 1 6 5 5 | 125 130 | (-) 29279 | -0.004484 |
|
||
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.004427 |
|
||
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.005006 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.004778 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.013536 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.004974 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.012961 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005334 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.012314 |
|
||
| 1 2 3 1 | 42 3 1 5 | 213 127 | (-) 28689 | -0.004700 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.013536 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.012961 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.012314 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.004778 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.004974 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005334 |
|
||
| 3 1 1 2 | 3 3 5 1 | 127 158 | (-) 35609 | 0.004700 |
|
||
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.004427 |
|
||
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.005006 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.012873 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.017457 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.007922 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.012827 |
|
||
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.007522 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.007917 |
|
||
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007336 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.007139 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.008143 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.005057 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.006422 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.004804 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.006160 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.008868 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.014427 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.005036 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.005210 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.005648 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.004752 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.007396 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.010590 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.004849 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.007481 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.008911 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.008235 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.010559 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.004875 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.004494 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005128 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.005174 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.006841 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.005633 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.005648 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.004752 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.007396 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.010590 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.004849 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.007481 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.008911 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.010559 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.004494 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005128 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.008235 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.004875 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.007139 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.008143 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.005057 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.006422 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.004804 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.006160 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.011252 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.013765 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005377 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.006998 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.005633 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.007917 |
|
||
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007336 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.011252 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.013765 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005377 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.006998 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.008868 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.014427 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.005036 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.005210 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.005174 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.006841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9488
|
||
|
||
|
||
Printed all single excitations greater than 0.198787
|
||
|
||
|
||
Printed all double excitations greater than 0.004398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3761 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1280 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2711 % / 1.6009 %
|
||
|
||
||T1||/||T2|| : 7.2401
|
||
|
||
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 | | 0.602179 |
|
||
| 2 3 | 2 1 | 113 | | 0.288754 |
|
||
| 3 2 | 1 1 | 81 | | -0.602179 |
|
||
| 3 2 | 2 1 | 82 | | -0.288754 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.036826 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.037511 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.037511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9467
|
||
|
||
|
||
Printed all single excitations greater than 0.198119
|
||
|
||
|
||
Printed all double excitations greater than 0.027364
|
||
|
||
|
||
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 : -112.3170004547687597
|
||
Iter. 1: Coupled cluster CC3 energy : -112.3279192141707341
|
||
Iter. 2: Coupled cluster CC3 energy : -112.3279543057639955
|
||
Iter. 3: Coupled cluster CC3 energy : -112.3281656587849824
|
||
Iter. 4: Coupled cluster CC3 energy : -112.3281867820733595
|
||
Iter. 5: Coupled cluster CC3 energy : -112.3281802033106942
|
||
Iter. 6: Coupled cluster CC3 energy : -112.3281810361094699
|
||
Iter. 7: Coupled cluster CC3 energy : -112.3281810070198361
|
||
Iter. 8: Coupled cluster CC3 energy : -112.3281809929188739
|
||
Iter. 9: Coupled cluster CC3 energy : -112.3281809882788025
|
||
|
||
CC3 energy converged to within 0.10D-07 is -112.328180988279
|
||
Final 2-norm of the CC vector function: 2.12491898D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -111.8866556500
|
||
|
||
Total RSTAR energy: -112.3170004548
|
||
|
||
Total CC3 energy: -112.3281809883
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.625651
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4367423939 11.8843650819
|
||
2 0.4816195586 13.1055348523
|
||
3 0.6227996775 16.9472413107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -111.891438594352749
|
||
@@ 1 2 -111.846561429672988
|
||
@@ 1 3 -111.705381310763613
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6182 %
|
||
|
||
Double Excitation Contribution : 5.3818 %
|
||
|
||
||T1||/||T2|| : 4.1930
|
||
|
||
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 | | 0.963292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073754 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095877 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.069690 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.070144 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.070144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.194544
|
||
|
||
Printed all double excitations greater than 0.046397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6744 %
|
||
|
||
Double Excitation Contribution : 4.3256 %
|
||
|
||
||T1||/||T2|| : 4.7030
|
||
|
||
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 | | 0.964099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059604 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112351 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.079189 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.042746 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.042746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195627
|
||
|
||
Printed all double excitations greater than 0.041596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3471 %
|
||
|
||
Double Excitation Contribution : 5.6529 %
|
||
|
||
||T1||/||T2|| : 4.0854
|
||
|
||
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 | | 0.954760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.062088 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.109158 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.079151 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.069616 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.069616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194265
|
||
|
||
Printed all double excitations greater than 0.047552
|
||
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= 0.622800
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.436743 11.884390
|
||
2 0.481620 13.105535
|
||
3 0.622801 16.947286
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -111.705379681336282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8844 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6182 %
|
||
|
||
Double Excitation Contribution : 5.3818 %
|
||
|
||
||T1||/||T2|| : 4.1930
|
||
|
||
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 | | 0.963292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073754 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095877 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.069690 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.070144 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.070144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.194544
|
||
|
||
Printed all double excitations greater than 0.046397
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6744 %
|
||
|
||
Double Excitation Contribution : 4.3256 %
|
||
|
||
||T1||/||T2|| : 4.7030
|
||
|
||
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 | | 0.964099 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059605 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.112351 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.079188 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.042746 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.042746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195627
|
||
|
||
Printed all double excitations greater than 0.041596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3471 %
|
||
|
||
Double Excitation Contribution : 5.6529 %
|
||
|
||
||T1||/||T2|| : 4.0854
|
||
|
||
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 | | 0.954760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | 24974 | -0.062088 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | 24975 | -0.109158 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | 25874 | -0.079151 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | 38449 | -0.069616 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | 47501 | -0.069616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9712
|
||
|
||
Printed all single excitations greater than 0.194265
|
||
|
||
Printed all double excitations greater than 0.047552
|
||
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= 0.481620
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.436893 11.888456
|
||
2 0.481708 13.107935
|
||
|
||
Converged root to diff. -0.000088 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -111.846473233700621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8885 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6707 %
|
||
|
||
Double Excitation Contribution : 5.3293 %
|
||
|
||
||T1||/||T2|| : 4.2148
|
||
|
||
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 | | 0.963564 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.073051 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095310 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.069531 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.069724 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.069724 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.194598
|
||
|
||
Printed all double excitations greater than 0.046170
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1079 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7034 %
|
||
|
||
Double Excitation Contribution : 4.2966 %
|
||
|
||
||T1||/||T2|| : 4.7196
|
||
|
||
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 | | 0.964243 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.059328 |
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | -0.111893 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | -0.079093 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | -0.042480 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | -0.042480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195656
|
||
|
||
Printed all double excitations greater than 0.041456
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.436893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.436938 11.889690
|
||
|
||
Converged root to diff. -0.000045 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -111.891242898860938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6858 %
|
||
|
||
Double Excitation Contribution : 5.3142 %
|
||
|
||
||T1||/||T2|| : 4.2211
|
||
|
||
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 | | 0.963639 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.072851 |
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | 24752 | -0.095142 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | 25872 | -0.069485 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | -0.069602 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | -0.069602 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.194613
|
||
|
||
Printed all double excitations greater than 0.046105
|
||
|
||
--------------------------
|
||
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= 0.609961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4082818869 11.1099152903
|
||
2 0.4481520456 12.1948374964
|
||
3 0.6074845237 16.5304947767
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -111.919899101383862
|
||
@@ 1 2 -111.880028942713565
|
||
@@ 1 3 -111.720696464553001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1928 % / 0.8138 %
|
||
|
||
||T1||/||T2|| : 9.9168
|
||
|
||
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 | | 0.828706 |
|
||
| 1 1 | 2 5 | 222 | | 0.519447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024549 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.026958 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027960 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198991
|
||
|
||
|
||
Printed all double excitations greater than 0.020066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1741 % / 1.0242 %
|
||
|
||
||T1||/||T2|| : 9.0799
|
||
|
||
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 | | -0.500080 |
|
||
| 1 1 | 2 5 | 222 | | 0.825867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052749 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.030889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2662 % / 1.2777 %
|
||
|
||
||T1||/||T2|| : 7.9859
|
||
|
||
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 | | 0.952552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036318 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.042309 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | -0.030947 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.034021 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.034021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
|
||
Printed all single excitations greater than 0.198450
|
||
|
||
|
||
Printed all double excitations greater than 0.024850
|
||
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= 0.607485
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408281 11.109899
|
||
2 0.448150 12.194792
|
||
3 0.607483 16.530454
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -111.720697962022015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1099 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1928 % / 0.8139 %
|
||
|
||
||T1||/||T2|| : 9.9167
|
||
|
||
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 | | 0.828712 |
|
||
| 1 1 | 2 5 | 222 | | 0.519437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024550 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.026958 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027961 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198991
|
||
|
||
|
||
Printed all double excitations greater than 0.020066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1948 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1741 % / 1.0242 %
|
||
|
||
||T1||/||T2|| : 9.0799
|
||
|
||
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 | | -0.500076 |
|
||
| 1 1 | 2 5 | 222 | | 0.825870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052748 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.030889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2662 % / 1.2776 %
|
||
|
||
||T1||/||T2|| : 7.9859
|
||
|
||
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 | | 0.952552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 223 221 | (-) 24974 | 0.036318 |
|
||
| 1 1 1 1 | 3 2 5 5 | 223 222 | (-) 24975 | 0.042309 |
|
||
| 1 1 1 1 | 7 3 5 5 | 227 223 | (-) 25874 | -0.030947 |
|
||
| 2 1 2 1 | 2 3 1 5 | 277 223 | (-) 38449 | -0.034021 |
|
||
| 3 1 3 1 | 2 3 1 5 | 308 223 | (-) 47501 | -0.034021 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9559
|
||
|
||
|
||
Printed all single excitations greater than 0.198450
|
||
|
||
|
||
Printed all double excitations greater than 0.024850
|
||
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= 0.448150
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408392 11.112906
|
||
2 0.448227 12.196878
|
||
|
||
Converged root to diff. -0.000077 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -111.879953968824495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0023 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1909 % / 0.8068 %
|
||
|
||
||T1||/||T2|| : 9.9616
|
||
|
||
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 | | 0.828345 |
|
||
| 1 1 | 2 5 | 222 | | 0.520118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024313 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.026869 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027782 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.019977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8123 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1725 % / 1.0152 %
|
||
|
||
||T1||/||T2|| : 9.1211
|
||
|
||
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 | | -0.501446 |
|
||
| 1 1 | 2 5 | 222 | | 0.825101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | 0.052356 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | (-) 25873 | -0.030802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.198809
|
||
|
||
|
||
Printed all double excitations greater than 0.021796
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.408392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.408418 11.113610
|
||
|
||
Converged root to diff. -0.000026 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -111.919763337402514
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0040 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1905 % / 0.8055 %
|
||
|
||
||T1||/||T2|| : 9.9701
|
||
|
||
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 | | 0.828364 |
|
||
| 1 1 | 2 5 | 222 | | 0.520103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 222 221 | (-) 24752 | -0.024277 |
|
||
| 1 1 1 1 | 7 1 5 5 | 227 221 | (-) 25872 | -0.026855 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | -0.027750 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | -0.027750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.199002
|
||
|
||
|
||
Printed all double excitations greater than 0.019960
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.670050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4153540518 11.3023586880
|
||
2 0.5475225893 14.8988475408
|
||
3 0.6677610686 18.1707029989
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -111.912826936431088
|
||
@@ 2 2 -111.780658398987185
|
||
@@ 2 3 -111.660419919651176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2791 %
|
||
|
||
Double Excitation Contribution : 5.7209 %
|
||
|
||
||T1||/||T2|| : 4.0595
|
||
|
||
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 | | 0.953304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.054304 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.053021 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083774 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.116035 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.081221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194195
|
||
|
||
Printed all double excitations greater than 0.047837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7484 %
|
||
|
||
Double Excitation Contribution : 4.2516 %
|
||
|
||
||T1||/||T2|| : 4.7456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 126 | | 0.941834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043931 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041845 |
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042486 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.078552 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.054583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.195702
|
||
|
||
Printed all double excitations greater than 0.041239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8017 %
|
||
|
||
Double Excitation Contribution : 6.1983 %
|
||
|
||
||T1||/||T2|| : 3.8902
|
||
|
||
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 | | 0.895902 |
|
||
| 2 1 | 2 4 | 95 | | 0.253406 |
|
||
| 2 1 | 3 4 | 96 | | -0.233386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.061327 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.055934 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063218 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.068458 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.067530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.193703
|
||
|
||
Printed all double excitations greater than 0.049793
|
||
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= 0.667761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415355 11.302397
|
||
2 0.547525 14.898901
|
||
3 0.667758 18.170629
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -111.660422632125787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2791 %
|
||
|
||
Double Excitation Contribution : 5.7209 %
|
||
|
||
||T1||/||T2|| : 4.0595
|
||
|
||
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 | | 0.953304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.054304 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.053021 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083774 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.116035 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.081221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194195
|
||
|
||
Printed all double excitations greater than 0.047837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7484 %
|
||
|
||
Double Excitation Contribution : 4.2516 %
|
||
|
||
||T1||/||T2|| : 4.7456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 126 | | 0.941834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043931 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041845 |
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042486 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.078552 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.054583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.195702
|
||
|
||
Printed all double excitations greater than 0.041239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8017 %
|
||
|
||
Double Excitation Contribution : 6.1983 %
|
||
|
||
||T1||/||T2|| : 3.8902
|
||
|
||
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 | | 0.895902 |
|
||
| 2 1 | 2 4 | 95 | | 0.253406 |
|
||
| 2 1 | 3 4 | 96 | | -0.233386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.061327 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.055934 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.063218 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.068458 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | 31619 | -0.067530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.193703
|
||
|
||
Printed all double excitations greater than 0.049793
|
||
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= 0.547525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415461 11.305257
|
||
2 0.547655 14.902453
|
||
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= 0.547655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415461 11.305255
|
||
2 0.547655 14.902451
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -111.780525992421133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3190 %
|
||
|
||
Double Excitation Contribution : 5.6810 %
|
||
|
||
||T1||/||T2|| : 4.0746
|
||
|
||
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 | | 0.953506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.054033 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.052740 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.083207 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115544 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.081112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194236
|
||
|
||
Printed all double excitations greater than 0.047670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7750 %
|
||
|
||
Double Excitation Contribution : 4.2250 %
|
||
|
||
||T1||/||T2|| : 4.7611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 5 | 126 | | 0.941972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043666 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041664 |
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042358 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.078262 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.054363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.195729
|
||
|
||
Printed all double excitations greater than 0.041110
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.415461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415570 11.308236
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.415570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415570 11.308234
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -111.912611020675570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3580 %
|
||
|
||
Double Excitation Contribution : 5.6420 %
|
||
|
||
||T1||/||T2|| : 4.0895
|
||
|
||
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 | | 0.953714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.053769 |
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.052467 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.082660 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | -0.115069 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | 42015 | -0.081004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.194276
|
||
|
||
Printed all double excitations greater than 0.047506
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.645803
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3625290940 9.8649184628
|
||
2 0.4950900171 13.4720846734
|
||
3 0.6440634218 17.5258572254
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -111.965651894327323
|
||
@@ 2 2 -111.833090971195375
|
||
@@ 2 3 -111.684117566507524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1266 % / 0.7757 %
|
||
|
||
||T1||/||T2|| : 10.4795
|
||
|
||
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 | | 0.845763 |
|
||
| 2 1 | 2 5 | 126 | | 0.445864 |
|
||
| 2 1 | 3 5 | 127 | | -0.267008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022455 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024269 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035558 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.027449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1945 % / 1.0770 %
|
||
|
||
||T1||/||T2|| : 8.8118
|
||
|
||
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 | | -0.492485 |
|
||
| 2 1 | 2 5 | 126 | | 0.820501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024652 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032282 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034442 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026566 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.022753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4691 % / 1.3964 %
|
||
|
||
||T1||/||T2|| : 7.2530
|
||
|
||
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 | | 0.830410 |
|
||
| 2 1 | 2 4 | 95 | | 0.427829 |
|
||
| 2 1 | 3 4 | 96 | | -0.282411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.028183 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028888 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.027480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198126
|
||
|
||
|
||
Printed all double excitations greater than 0.027316
|
||
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= 0.644063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362529 9.864919
|
||
2 0.495090 13.472074
|
||
3 0.644058 17.525716
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -111.684122740108293
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1266 % / 0.7757 %
|
||
|
||
||T1||/||T2|| : 10.4795
|
||
|
||
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 | | 0.845765 |
|
||
| 2 1 | 2 5 | 126 | | 0.445861 |
|
||
| 2 1 | 3 5 | 127 | | -0.267007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022455 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024269 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035558 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.027449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1945 % / 1.0770 %
|
||
|
||
||T1||/||T2|| : 8.8118
|
||
|
||
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 | | -0.492478 |
|
||
| 2 1 | 2 5 | 126 | | 0.820504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024652 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032283 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034443 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026566 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.022753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4691 % / 1.3964 %
|
||
|
||
||T1||/||T2|| : 7.2530
|
||
|
||
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 | | 0.830410 |
|
||
| 2 1 | 2 4 | 95 | | 0.427829 |
|
||
| 2 1 | 3 4 | 96 | | -0.282411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.028183 |
|
||
| 2 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.028888 |
|
||
| 1 1 2 1 | 50 30 1 3 | 205 140 | (-) 31619 | 0.027480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198126
|
||
|
||
|
||
Printed all double excitations greater than 0.027316
|
||
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= 0.495090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362629 9.867640
|
||
2 0.495218 13.475555
|
||
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= 0.495218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362629 9.867640
|
||
2 0.495218 13.475556
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -111.832963419938906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 0.7705 %
|
||
|
||
||T1||/||T2|| : 10.5147
|
||
|
||
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 | | 0.845819 |
|
||
| 2 1 | 2 5 | 126 | | 0.445862 |
|
||
| 2 1 | 3 5 | 127 | | -0.266949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022338 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.024087 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035383 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.027404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1930 % / 1.0678 %
|
||
|
||
||T1||/||T2|| : 8.8496
|
||
|
||
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 | | -0.492313 |
|
||
| 2 1 | 2 5 | 126 | | 0.820655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.024493 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032050 |
|
||
| 2 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034274 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | -0.026376 |
|
||
| 1 1 2 1 | 16 23 1 4 | 171 188 | (-) 42433 | 0.022645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022457
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362715 9.869971
|
||
|
||
Converged root to diff. -0.000086 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -111.965466202586086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1252 % / 0.7663 %
|
||
|
||
||T1||/||T2|| : 10.5434
|
||
|
||
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 | | 0.845886 |
|
||
| 2 1 | 2 5 | 126 | | 0.445831 |
|
||
| 2 1 | 3 5 | 127 | | -0.266886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | 0.022245 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023944 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | (-) 42010 | 0.035244 |
|
||
| 1 1 2 1 | 50 21 1 4 | 205 186 | (-) 42015 | 0.027366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199106
|
||
|
||
|
||
Printed all double excitations greater than 0.018885
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.670050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4153540518 11.3023586880
|
||
2 0.5475225893 14.8988475409
|
||
3 0.6677610686 18.1707029989
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -111.912826936431046
|
||
@@ 3 2 -111.780658398986930
|
||
@@ 3 3 -111.660419919651162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2791 %
|
||
|
||
Double Excitation Contribution : 5.7209 %
|
||
|
||
||T1||/||T2|| : 4.0595
|
||
|
||
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 | | 0.953304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.053021 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.054304 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083774 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.116035 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.081221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194195
|
||
|
||
Printed all double excitations greater than 0.047837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8988 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7484 %
|
||
|
||
Double Excitation Contribution : 4.2516 %
|
||
|
||
||T1||/||T2|| : 4.7456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 126 | | 0.941834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043931 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041845 |
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042486 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.054583 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.078552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.195702
|
||
|
||
Printed all double excitations greater than 0.041239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8017 %
|
||
|
||
Double Excitation Contribution : 6.1983 %
|
||
|
||
||T1||/||T2|| : 3.8902
|
||
|
||
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 | | 0.895902 |
|
||
| 3 1 | 2 4 | 95 | | 0.253406 |
|
||
| 3 1 | 3 4 | 96 | | -0.233386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.061327 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.068458 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.067530 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.055934 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.063218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.193703
|
||
|
||
Printed all double excitations greater than 0.049793
|
||
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= 0.667761
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415355 11.302397
|
||
2 0.547525 14.898901
|
||
3 0.667758 18.170629
|
||
|
||
Converged root to diff. 0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -111.660422632125773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3024 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2791 %
|
||
|
||
Double Excitation Contribution : 5.7209 %
|
||
|
||
||T1||/||T2|| : 4.0595
|
||
|
||
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 | | 0.953304 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.053021 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.054304 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083774 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.116035 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.081221 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194195
|
||
|
||
Printed all double excitations greater than 0.047837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8989 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7484 %
|
||
|
||
Double Excitation Contribution : 4.2516 %
|
||
|
||
||T1||/||T2|| : 4.7456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 126 | | 0.941834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043931 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041845 |
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042486 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.054583 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.078552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.195702
|
||
|
||
Printed all double excitations greater than 0.041239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1706 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8017 %
|
||
|
||
Double Excitation Contribution : 6.1983 %
|
||
|
||
||T1||/||T2|| : 3.8902
|
||
|
||
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 | | 0.895902 |
|
||
| 3 1 | 2 4 | 95 | | 0.253406 |
|
||
| 3 1 | 3 4 | 96 | | -0.233386 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | 31507 | -0.061327 |
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.068458 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | 31650 | -0.067530 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.055934 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | 31619 | -0.063218 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.193703
|
||
|
||
Printed all double excitations greater than 0.049793
|
||
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= 0.547525
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415461 11.305257
|
||
2 0.547655 14.902453
|
||
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= 0.547655
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415461 11.305255
|
||
2 0.547655 14.902451
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -111.780525992420891
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3190 %
|
||
|
||
Double Excitation Contribution : 5.6810 %
|
||
|
||
||T1||/||T2|| : 4.0746
|
||
|
||
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 | | 0.953506 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.052740 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.054033 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.083207 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115544 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.081112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9704
|
||
|
||
Printed all single excitations greater than 0.194236
|
||
|
||
Printed all double excitations greater than 0.047670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7750 %
|
||
|
||
Double Excitation Contribution : 4.2250 %
|
||
|
||
||T1||/||T2|| : 4.7611
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 5 | 126 | | 0.941972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | -0.043666 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | 42347 | -0.041664 |
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | -0.042358 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.054363 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.078262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.195729
|
||
|
||
Printed all double excitations greater than 0.041110
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.415461
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415570 11.308236
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.415570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.415570 11.308234
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -111.912611020675541
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3580 %
|
||
|
||
Double Excitation Contribution : 5.6420 %
|
||
|
||
||T1||/||T2|| : 4.0895
|
||
|
||
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 | | 0.953714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | 42065 | -0.052467 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | -0.053769 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.082660 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | -0.115069 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | 42015 | -0.081004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9705
|
||
|
||
Printed all single excitations greater than 0.194276
|
||
|
||
Printed all double excitations greater than 0.047506
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.645803
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3625290940 9.8649184628
|
||
2 0.4950900171 13.4720846734
|
||
3 0.6440634218 17.5258572254
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -111.965651894327323
|
||
@@ 3 2 -111.833090971195134
|
||
@@ 3 3 -111.684117566507524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1266 % / 0.7757 %
|
||
|
||
||T1||/||T2|| : 10.4795
|
||
|
||
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 | | 0.845763 |
|
||
| 3 1 | 2 5 | 126 | | 0.445864 |
|
||
| 3 1 | 3 5 | 127 | | -0.267008 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022455 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024269 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035558 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.027449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1945 % / 1.0770 %
|
||
|
||
||T1||/||T2|| : 8.8118
|
||
|
||
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 | | -0.492485 |
|
||
| 3 1 | 2 5 | 126 | | 0.820501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024652 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032282 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034442 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.022753 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4691 % / 1.3964 %
|
||
|
||
||T1||/||T2|| : 7.2530
|
||
|
||
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 | | 0.830410 |
|
||
| 3 1 | 2 4 | 95 | | 0.427829 |
|
||
| 3 1 | 3 4 | 96 | | -0.282411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.028183 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.027480 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.028888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198126
|
||
|
||
|
||
Printed all double excitations greater than 0.027316
|
||
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= 0.644063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362529 9.864919
|
||
2 0.495090 13.472074
|
||
3 0.644058 17.525716
|
||
|
||
Converged root to diff. 0.000005 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -111.684122740108307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0976 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1266 % / 0.7757 %
|
||
|
||
||T1||/||T2|| : 10.4795
|
||
|
||
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 | | 0.845765 |
|
||
| 3 1 | 2 5 | 126 | | 0.445861 |
|
||
| 3 1 | 3 5 | 127 | | -0.267007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022455 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024269 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035558 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.027449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9942
|
||
|
||
|
||
Printed all single excitations greater than 0.199096
|
||
|
||
|
||
Printed all double excitations greater than 0.018999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7285 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1945 % / 1.0770 %
|
||
|
||
||T1||/||T2|| : 8.8118
|
||
|
||
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 | | -0.492478 |
|
||
| 3 1 | 2 5 | 126 | | 0.820504 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024652 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032283 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034443 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.022753 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.198724
|
||
|
||
|
||
Printed all double excitations greater than 0.022552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.5257 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4691 % / 1.3964 %
|
||
|
||
||T1||/||T2|| : 7.2530
|
||
|
||
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 | | 0.830410 |
|
||
| 3 1 | 2 4 | 95 | | 0.427829 |
|
||
| 3 1 | 3 4 | 96 | | -0.282411 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 31 30 3 3 | 93 140 | (-) 31507 | 0.028183 |
|
||
| 3 1 1 1 | 10 31 1 3 | 10 141 | (-) 31650 | 0.027480 |
|
||
| 1 1 3 1 | 34 30 1 3 | 205 140 | (-) 31619 | 0.028888 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.198126
|
||
|
||
|
||
Printed all double excitations greater than 0.027316
|
||
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= 0.495090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362629 9.867640
|
||
2 0.495218 13.475555
|
||
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= 0.495218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362629 9.867640
|
||
2 0.495218 13.475556
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -111.832963419938665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1036 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1258 % / 0.7705 %
|
||
|
||
||T1||/||T2|| : 10.5147
|
||
|
||
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 | | 0.845819 |
|
||
| 3 1 | 2 5 | 126 | | 0.445862 |
|
||
| 3 1 | 3 5 | 127 | | -0.266949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022338 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.024087 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035383 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.027404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199102
|
||
|
||
|
||
Printed all double excitations greater than 0.018936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4756 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1930 % / 1.0678 %
|
||
|
||
||T1||/||T2|| : 8.8496
|
||
|
||
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 | | -0.492313 |
|
||
| 3 1 | 2 5 | 126 | | 0.820655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.024493 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | (-) 42346 | 0.032050 |
|
||
| 3 1 1 1 | 23 23 3 4 | 85 188 | (-) 42347 | 0.034274 |
|
||
| 3 1 1 1 | 16 23 5 4 | 140 188 | (-) 42402 | 0.022645 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | -0.026376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
|
||
Printed all single excitations greater than 0.198735
|
||
|
||
|
||
Printed all double excitations greater than 0.022457
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.362629
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.362715 9.869971
|
||
|
||
Converged root to diff. -0.000086 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -111.965466202586086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.8700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1084 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1252 % / 0.7663 %
|
||
|
||
||T1||/||T2|| : 10.5434
|
||
|
||
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 | | 0.845886 |
|
||
| 3 1 | 2 5 | 126 | | 0.445831 |
|
||
| 3 1 | 3 5 | 127 | | -0.266886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | 0.022245 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023944 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | (-) 42010 | 0.035244 |
|
||
| 1 1 3 1 | 34 21 1 4 | 205 186 | (-) 42015 | 0.027366 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199106
|
||
|
||
|
||
Printed all double excitations greater than 0.018885
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.754160
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7140835655 19.4312022601
|
||
2 0.7483509958 20.3636664711
|
||
3 0.7508922212 20.4328167316
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -111.614097422732399
|
||
@@ 4 2 -111.579829992460219
|
||
@@ 4 3 -111.577288767070769
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4950 %
|
||
|
||
Double Excitation Contribution : 8.5050 %
|
||
|
||
||T1||/||T2|| : 3.2799
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.948495 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105530 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081796 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.061711 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081796 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066152 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.061711 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076196 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.087359 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.069491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9769
|
||
|
||
Printed all single excitations greater than 0.191306
|
||
|
||
Printed all double excitations greater than 0.058327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5191 %
|
||
|
||
Double Excitation Contribution : 7.4809 %
|
||
|
||
||T1||/||T2|| : 3.5167
|
||
|
||
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 | | 0.597657 |
|
||
| 2 3 | 2 1 | 113 | | 0.249384 |
|
||
| 3 2 | 1 1 | 81 | | 0.597657 |
|
||
| 3 2 | 2 1 | 82 | | 0.249384 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.081461 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.079567 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.079567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
Printed all single excitations greater than 0.192374
|
||
|
||
Printed all double excitations greater than 0.054702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0548 %
|
||
|
||
Double Excitation Contribution : 4.9452 %
|
||
|
||
||T1||/||T2|| : 4.3843
|
||
|
||
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 | | -0.603210 |
|
||
| 2 3 | 2 1 | 113 | | -0.265805 |
|
||
| 3 2 | 1 1 | 81 | | 0.603210 |
|
||
| 3 2 | 2 1 | 82 | | 0.265805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009941 |
|
||
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.009572 |
|
||
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.010239 |
|
||
| 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.009522 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.009941 |
|
||
| 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | -0.009522 |
|
||
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.009572 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.042942 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.030112 |
|
||
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.016728 |
|
||
| 3 2 1 1 | 6 1 5 5 | 130 125 | 28154 | -0.009057 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.042942 |
|
||
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.010239 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.030112 |
|
||
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.016728 |
|
||
| 3 2 1 1 | 1 6 5 5 | 125 130 | 29279 | 0.009057 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011541 |
|
||
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.012984 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.019081 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.016231 |
|
||
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.014002 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011541 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.019081 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.016231 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.014002 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.019081 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.016231 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.014002 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011541 |
|
||
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.012984 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.019081 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.016231 |
|
||
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.014002 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011541 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.013679 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.023985 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.018640 |
|
||
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.010243 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.011464 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.016140 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.042429 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.015310 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.013679 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013460 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.027713 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.018787 |
|
||
| 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.009422 |
|
||
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.009683 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.032146 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.030492 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.012532 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.012874 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.011574 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015180 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.010395 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.011999 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.009686 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.013679 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013460 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.027713 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.018787 |
|
||
| 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | 0.009422 |
|
||
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | -0.009683 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.032146 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.030492 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | -0.012532 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.012874 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.009686 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.023985 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.018640 |
|
||
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.010243 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.011464 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.016140 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.032146 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034625 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.012759 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.016509 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.010395 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.011999 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.013679 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.032146 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034625 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.012759 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.016509 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.042429 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.015310 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.011574 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.194992
|
||
|
||
Printed all double excitations greater than 0.008895
|
||
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= 0.750892
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.714088 19.431329
|
||
2 0.748353 20.363718
|
||
3 0.750892 20.432811
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -111.577288990353210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4313 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4957 %
|
||
|
||
Double Excitation Contribution : 8.5043 %
|
||
|
||
||T1||/||T2|| : 3.2801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.948508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105522 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081787 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.061706 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081787 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066147 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.061706 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076197 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.087361 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.069492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.191307
|
||
|
||
Printed all double excitations greater than 0.058324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3637 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5187 %
|
||
|
||
Double Excitation Contribution : 7.4813 %
|
||
|
||
||T1||/||T2|| : 3.5166
|
||
|
||
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 | | 0.597660 |
|
||
| 2 3 | 2 1 | 113 | | 0.249388 |
|
||
| 3 2 | 1 1 | 81 | | 0.597660 |
|
||
| 3 2 | 2 1 | 82 | | 0.249388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.081468 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.079572 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.079572 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
Printed all single excitations greater than 0.192373
|
||
|
||
Printed all double excitations greater than 0.054704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4328 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0548 %
|
||
|
||
Double Excitation Contribution : 4.9452 %
|
||
|
||
||T1||/||T2|| : 4.3843
|
||
|
||
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 | | -0.603210 |
|
||
| 2 3 | 2 1 | 113 | | -0.265805 |
|
||
| 3 2 | 1 1 | 81 | | 0.603210 |
|
||
| 3 2 | 2 1 | 82 | | 0.265805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 3 | 95 63 | 14107 | 0.009941 |
|
||
| 3 2 1 1 | 5 1 4 3 | 98 63 | 14110 | 0.009572 |
|
||
| 3 2 1 1 | 3 1 5 3 | 127 63 | 14139 | 0.010239 |
|
||
| 3 2 1 1 | 2 1 4 4 | 95 94 | 21113 | 0.009522 |
|
||
| 3 2 1 1 | 1 2 3 4 | 63 95 | 21307 | -0.009941 |
|
||
| 3 2 1 1 | 1 2 4 4 | 94 95 | 21338 | -0.009522 |
|
||
| 3 2 1 1 | 1 5 3 4 | 63 98 | 21985 | -0.009572 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.042942 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.030112 |
|
||
| 3 2 1 1 | 5 1 5 5 | 129 125 | 28153 | -0.016728 |
|
||
| 3 2 1 1 | 6 1 5 5 | 130 125 | 28154 | -0.009057 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | 0.042942 |
|
||
| 3 2 1 1 | 1 3 3 5 | 63 127 | 28539 | -0.010239 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | -0.030112 |
|
||
| 3 2 1 1 | 1 5 5 5 | 125 129 | 29053 | 0.016728 |
|
||
| 3 2 1 1 | 1 6 5 5 | 125 130 | 29279 | 0.009057 |
|
||
| 4 2 2 1 | 9 1 1 3 | 164 63 | 14176 | 0.011541 |
|
||
| 4 2 2 1 | 2 1 1 5 | 157 125 | 28181 | -0.012984 |
|
||
| 4 2 2 1 | 4 1 1 5 | 159 125 | 28183 | -0.019081 |
|
||
| 4 2 2 1 | 4 2 1 5 | 159 126 | 28409 | -0.016231 |
|
||
| 4 2 2 1 | 4 3 1 5 | 159 127 | 28635 | 0.014002 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | 14224 | 0.011541 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | 28235 | 0.019081 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | 28461 | 0.016231 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | 28687 | -0.014002 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | 35155 | -0.019081 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | 35156 | -0.016231 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | 35157 | 0.014002 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | 35319 | -0.011541 |
|
||
| 3 1 1 2 | 1 18 5 1 | 125 173 | 38997 | 0.012984 |
|
||
| 3 1 1 2 | 1 20 5 1 | 125 175 | 39449 | -0.019081 |
|
||
| 3 1 1 2 | 2 20 5 1 | 126 175 | 39450 | -0.016231 |
|
||
| 3 1 1 2 | 3 20 5 1 | 127 175 | 39451 | 0.014002 |
|
||
| 3 1 1 2 | 1 25 3 1 | 63 180 | 40517 | 0.011541 |
|
||
| 4 1 1 1 | 7 45 1 3 | 7 155 | 72951 | 0.013679 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | 78202 | -0.023985 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | 78204 | -0.018640 |
|
||
| 4 1 1 1 | 8 27 1 4 | 8 192 | 78206 | -0.010243 |
|
||
| 4 1 1 1 | 9 27 1 4 | 9 192 | 78207 | -0.011464 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | 78209 | 0.016140 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | 78258 | -0.042429 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | 78259 | -0.015310 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | 78260 | -0.013679 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | 78261 | 0.013460 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | 78263 | -0.027713 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | 78264 | 0.018787 |
|
||
| 4 1 1 1 | 4 27 5 4 | 68 192 | 78266 | -0.009422 |
|
||
| 4 1 1 1 | 10 27 5 4 | 74 192 | 78272 | 0.009683 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | 0.032146 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | 78345 | -0.030492 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | 78346 | 0.012532 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | 78348 | 0.012874 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | 0.011574 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | 78651 | -0.015180 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | 0.010395 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | 78682 | -0.011999 |
|
||
| 4 1 1 1 | 2 45 3 5 | 34 265 | 88598 | 0.009686 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | 88707 | -0.013679 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | 88708 | -0.013460 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | 88710 | 0.027713 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | 88711 | -0.018787 |
|
||
| 4 1 1 1 | 7 46 1 5 | 7 266 | 88713 | 0.009422 |
|
||
| 4 1 1 1 | 13 46 1 5 | 13 266 | 88719 | -0.009683 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.032146 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | 88761 | 0.030492 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | 88762 | -0.012532 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | 88764 | -0.012874 |
|
||
| 3 1 2 1 | 15 26 1 4 | 95 191 | 78151 | -0.009686 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | 88649 | 0.023985 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | 88651 | 0.018640 |
|
||
| 3 1 2 1 | 9 45 1 5 | 89 265 | 88653 | 0.010243 |
|
||
| 3 1 2 1 | 10 45 1 5 | 90 265 | 88654 | 0.011464 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | 88656 | -0.016140 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.032146 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | 88792 | 0.034625 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | 88793 | -0.012759 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | 88795 | -0.016509 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.010395 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | 89098 | 0.011999 |
|
||
| 2 1 3 1 | 7 44 1 3 | 118 154 | 72920 | -0.013679 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | 0.032146 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | 78314 | -0.034625 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | 78315 | 0.012759 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | 78317 | 0.016509 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | 88705 | 0.042429 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | 88706 | 0.015310 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.011574 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | 89129 | 0.015180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.194992
|
||
|
||
Printed all double excitations greater than 0.008895
|
||
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= 0.748353
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.714092 19.431431
|
||
2 0.748359 20.363898
|
||
|
||
Converged root to diff. -0.000007 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -111.579821491442445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4314 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4968 %
|
||
|
||
Double Excitation Contribution : 8.5032 %
|
||
|
||
||T1||/||T2|| : 3.2803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.948524 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.105507 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081775 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.061698 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081775 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.066140 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.061698 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076199 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.087364 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.069494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9770
|
||
|
||
Printed all single excitations greater than 0.191308
|
||
|
||
Printed all double excitations greater than 0.058321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3639 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5211 %
|
||
|
||
Double Excitation Contribution : 7.4789 %
|
||
|
||
||T1||/||T2|| : 3.5172
|
||
|
||
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 | | 0.597678 |
|
||
| 2 3 | 2 1 | 113 | | 0.249392 |
|
||
| 3 2 | 1 1 | 81 | | 0.597678 |
|
||
| 3 2 | 2 1 | 82 | | 0.249392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.081452 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.079565 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.079565 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9264
|
||
|
||
Printed all single excitations greater than 0.192376
|
||
|
||
Printed all double excitations greater than 0.054695
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.714092
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.714148 19.432968
|
||
|
||
Converged root to diff. -0.000056 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -111.614032547324001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4330 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5371 %
|
||
|
||
Double Excitation Contribution : 8.4629 %
|
||
|
||
||T1||/||T2|| : 3.2888
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 5 | 65 | | 0.948814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.104952 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.081415 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | 28151 | 0.061461 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.081415 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | 28376 | -0.065944 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | 28601 | 0.061461 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | 72865 | -0.076097 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | 72866 | -0.087320 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | 72871 | -0.069508 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.191350
|
||
|
||
Printed all double excitations greater than 0.058182
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.748809
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6941165543 18.8878722450
|
||
2 0.7383007179 20.0901844971
|
||
3 0.7432683998 20.2253619986
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -111.634064434000365
|
||
@@ 4 2 -111.589880270384000
|
||
@@ 4 3 -111.584912588458351
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1752 % / 0.9129 %
|
||
|
||
||T1||/||T2|| : 9.5343
|
||
|
||
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 | | -0.228312 |
|
||
| 3 2 | 1 1 | 81 | | -0.228312 |
|
||
| 4 1 | 1 5 | 65 | | 0.906161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028380 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038951 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028159 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.022707 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.022707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0902 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2874 % / 1.2600 %
|
||
|
||
||T1||/||T2|| : 7.9764
|
||
|
||
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 | | 0.538240 |
|
||
| 2 3 | 2 1 | 113 | | 0.279301 |
|
||
| 3 2 | 1 1 | 81 | | 0.538240 |
|
||
| 3 2 | 2 1 | 82 | | 0.279301 |
|
||
| 4 1 | 1 5 | 65 | | 0.395007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.022162 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.015016 |
|
||
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.009024 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.022162 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.015016 |
|
||
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.009024 |
|
||
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.005532 |
|
||
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.005733 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005195 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.015580 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005286 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.014600 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005594 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.013577 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.015580 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.014600 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.013577 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005195 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005286 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005594 |
|
||
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.005532 |
|
||
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.005733 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.014540 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.018750 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.008476 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013137 |
|
||
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.007509 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.008777 |
|
||
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007772 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009409 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010381 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006544 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008101 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005583 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.007045 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.011804 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018469 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006271 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.006479 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006591 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005005 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005555 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.008814 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.012366 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005535 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008380 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011234 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009750 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012333 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005587 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.005072 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005556 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.005835 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007400 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006210 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006591 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005005 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005555 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.008814 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.012366 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005535 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008380 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011234 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012333 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.005072 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005556 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009750 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005587 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009409 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010381 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006544 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008101 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005583 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.007045 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013913 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015798 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005956 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007511 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006210 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.008777 |
|
||
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007772 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013913 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015798 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005956 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.007511 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.011804 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.018469 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006271 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.006479 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.005835 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.004976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2254 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1349 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3611 % / 2.5040 %
|
||
|
||
||T1||/||T2|| : 5.8226
|
||
|
||
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 | | 0.600647 |
|
||
| 2 3 | 2 1 | 113 | | 0.284547 |
|
||
| 3 2 | 1 1 | 81 | | -0.600647 |
|
||
| 3 2 | 2 1 | 82 | | -0.284547 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.056158 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.051884 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.034416 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.051884 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.034437 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.034416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
|
||
Printed all single excitations greater than 0.197114
|
||
|
||
|
||
Printed all double excitations greater than 0.033853
|
||
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= 0.743268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694114 18.887814
|
||
2 0.738294 20.090006
|
||
3 0.743276 20.225559
|
||
|
||
Converged root to diff. -0.000007 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -111.584905362806040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1753 % / 0.9128 %
|
||
|
||
||T1||/||T2|| : 9.5343
|
||
|
||
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 | | -0.228340 |
|
||
| 3 2 | 1 1 | 81 | | -0.228340 |
|
||
| 4 1 | 1 5 | 65 | | 0.906141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028379 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038950 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028158 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.022707 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.022707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2874 % / 1.2601 %
|
||
|
||
||T1||/||T2|| : 7.9764
|
||
|
||
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 | | 0.538228 |
|
||
| 2 3 | 2 1 | 113 | | 0.279295 |
|
||
| 3 2 | 1 1 | 81 | | 0.538228 |
|
||
| 3 2 | 2 1 | 82 | | 0.279295 |
|
||
| 4 1 | 1 5 | 65 | | 0.395054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.022162 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.015017 |
|
||
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.009024 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.022162 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.015017 |
|
||
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.009024 |
|
||
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.005533 |
|
||
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.005733 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005195 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.015581 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005286 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.014601 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005594 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.013577 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.015581 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.014601 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.013577 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005195 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005286 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005594 |
|
||
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.005533 |
|
||
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.005733 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.014541 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.018752 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.008477 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013138 |
|
||
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.007510 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.008778 |
|
||
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007773 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009409 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010381 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006544 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008101 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005583 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.007045 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.011804 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018469 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006270 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.006479 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006591 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005005 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005554 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.008814 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.012365 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005534 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008379 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011234 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009750 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012333 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005587 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.005072 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005556 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.005835 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007400 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006210 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006591 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005005 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005554 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.008814 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.012365 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005534 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008379 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011234 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012333 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.005072 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005556 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009750 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005587 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009409 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010381 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006544 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008101 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005583 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.007045 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013912 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015798 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005956 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007511 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006210 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.008778 |
|
||
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007773 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013912 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015798 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005956 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.007511 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.011804 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.018469 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006270 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.006479 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.005835 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007400 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.198447
|
||
|
||
|
||
Printed all double excitations greater than 0.004976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2256 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1361 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3609 % / 2.5030 %
|
||
|
||
||T1||/||T2|| : 5.8238
|
||
|
||
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 | | 0.600661 |
|
||
| 2 3 | 2 1 | 113 | | 0.284536 |
|
||
| 3 2 | 1 1 | 81 | | -0.600661 |
|
||
| 3 2 | 2 1 | 82 | | -0.284536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.056144 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.051874 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | 0.034411 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.051874 |
|
||
| 3 2 1 1 | 2 2 5 5 | 126 126 | (-) 28376 | -0.034428 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.034411 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9464
|
||
|
||
|
||
Printed all single excitations greater than 0.197115
|
||
|
||
|
||
Printed all double excitations greater than 0.033846
|
||
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= 0.738294
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694113 18.887774
|
||
2 0.738306 20.090315
|
||
|
||
Converged root to diff. -0.000011 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -111.589875462852120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8878 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9119 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1752 % / 0.9128 %
|
||
|
||
||T1||/||T2|| : 9.5344
|
||
|
||
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 | | -0.228333 |
|
||
| 3 2 | 1 1 | 81 | | -0.228333 |
|
||
| 4 1 | 1 5 | 65 | | 0.906147 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028380 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038951 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028159 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.022707 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.022707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.198909
|
||
|
||
|
||
Printed all double excitations greater than 0.020862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4536 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2871 % / 1.2593 %
|
||
|
||
||T1||/||T2|| : 7.9790
|
||
|
||
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 | | 0.538241 |
|
||
| 2 3 | 2 1 | 113 | | 0.279293 |
|
||
| 3 2 | 1 1 | 81 | | 0.538241 |
|
||
| 3 2 | 2 1 | 82 | | 0.279293 |
|
||
| 4 1 | 1 5 | 65 | | 0.395045 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | 0.022153 |
|
||
| 3 2 1 1 | 3 1 5 5 | 127 125 | (-) 28151 | -0.015011 |
|
||
| 3 2 1 1 | 5 1 5 5 | 129 125 | (-) 28153 | 0.009022 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.022153 |
|
||
| 3 2 1 1 | 1 3 5 5 | 125 127 | (-) 28601 | 0.015011 |
|
||
| 3 2 1 1 | 1 5 5 5 | 125 129 | (-) 29053 | -0.009022 |
|
||
| 4 2 2 1 | 1 1 1 5 | 156 125 | (-) 28180 | -0.005530 |
|
||
| 4 2 2 1 | 5 1 1 5 | 160 125 | (-) 28184 | -0.005731 |
|
||
| 1 2 3 1 | 41 1 1 3 | 212 63 | (-) 14224 | -0.005194 |
|
||
| 1 2 3 1 | 40 1 1 5 | 211 125 | (-) 28235 | -0.015576 |
|
||
| 1 2 3 1 | 42 1 1 5 | 213 125 | (-) 28237 | 0.005285 |
|
||
| 1 2 3 1 | 40 2 1 5 | 211 126 | (-) 28461 | -0.014599 |
|
||
| 1 2 3 1 | 42 2 1 5 | 213 126 | (-) 28463 | 0.005594 |
|
||
| 1 2 3 1 | 40 3 1 5 | 211 127 | (-) 28687 | 0.013576 |
|
||
| 3 1 1 2 | 1 1 5 1 | 125 156 | (-) 35155 | 0.015576 |
|
||
| 3 1 1 2 | 2 1 5 1 | 126 156 | (-) 35156 | 0.014599 |
|
||
| 3 1 1 2 | 3 1 5 1 | 127 156 | (-) 35157 | -0.013576 |
|
||
| 3 1 1 2 | 1 2 3 1 | 63 157 | (-) 35319 | 0.005194 |
|
||
| 3 1 1 2 | 1 3 5 1 | 125 158 | (-) 35607 | -0.005285 |
|
||
| 3 1 1 2 | 2 3 5 1 | 126 158 | (-) 35608 | -0.005594 |
|
||
| 3 1 1 2 | 1 17 5 1 | 125 172 | (-) 38771 | 0.005530 |
|
||
| 3 1 1 2 | 1 21 5 1 | 125 176 | (-) 39675 | 0.005731 |
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.014536 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.018746 |
|
||
| 4 1 1 1 | 3 44 5 3 | 67 154 | (-) 72869 | 0.008475 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.013137 |
|
||
| 4 1 1 1 | 10 44 5 3 | 74 154 | (-) 72876 | 0.007510 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.008775 |
|
||
| 4 1 1 1 | 11 45 1 3 | 11 155 | (-) 72955 | 0.007771 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (+) 78202 | -0.009401 |
|
||
| 4 1 1 1 | 4 27 1 4 | 4 192 | (-) 78202 | 0.010373 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (+) 78204 | -0.006539 |
|
||
| 4 1 1 1 | 6 27 1 4 | 6 192 | (-) 78204 | 0.008095 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (+) 78209 | 0.005581 |
|
||
| 4 1 1 1 | 11 27 1 4 | 11 192 | (-) 78209 | -0.007043 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (+) 78258 | -0.011794 |
|
||
| 4 1 1 1 | 12 27 4 4 | 60 192 | (-) 78258 | 0.018458 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (+) 78259 | -0.006267 |
|
||
| 4 1 1 1 | 13 27 4 4 | 61 192 | (-) 78259 | 0.006476 |
|
||
| 4 1 1 1 | 14 27 4 4 | 62 192 | (-) 78260 | 0.006589 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (+) 78261 | 0.005002 |
|
||
| 4 1 1 1 | 15 27 4 4 | 63 192 | (-) 78261 | -0.005553 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (+) 78263 | -0.008810 |
|
||
| 4 1 1 1 | 1 27 5 4 | 65 192 | (-) 78263 | 0.012361 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (+) 78264 | 0.005532 |
|
||
| 4 1 1 1 | 2 27 5 4 | 66 192 | (-) 78264 | -0.008377 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.011224 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (+) 78345 | -0.009744 |
|
||
| 4 1 1 1 | 5 28 1 4 | 5 193 | (-) 78345 | 0.012327 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (+) 78346 | 0.005584 |
|
||
| 4 1 1 1 | 6 28 1 4 | 6 193 | (-) 78346 | -0.005070 |
|
||
| 4 1 1 1 | 8 28 1 4 | 8 193 | (-) 78348 | -0.005556 |
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | -0.005831 |
|
||
| 4 1 1 1 | 11 30 2 4 | 27 195 | (-) 78651 | 0.007397 |
|
||
| 4 1 1 1 | 10 30 4 4 | 58 195 | (-) 78682 | 0.006208 |
|
||
| 4 1 1 1 | 1 46 1 5 | 1 266 | (-) 88707 | -0.006589 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (+) 88708 | 0.005002 |
|
||
| 4 1 1 1 | 2 46 1 5 | 2 266 | (-) 88708 | -0.005553 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (+) 88710 | -0.008810 |
|
||
| 4 1 1 1 | 4 46 1 5 | 4 266 | (-) 88710 | 0.012361 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (+) 88711 | 0.005532 |
|
||
| 4 1 1 1 | 5 46 1 5 | 5 266 | (-) 88711 | -0.008377 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | -0.011224 |
|
||
| 4 1 1 1 | 7 46 4 5 | 55 266 | (-) 88761 | 0.012327 |
|
||
| 4 1 1 1 | 8 46 4 5 | 56 266 | (-) 88762 | -0.005070 |
|
||
| 4 1 1 1 | 10 46 4 5 | 58 266 | (-) 88764 | -0.005556 |
|
||
| 4 1 1 1 | 1 51 2 5 | 17 271 | (+) 89433 | 0.009744 |
|
||
| 4 1 1 1 | 6 53 5 5 | 70 273 | (+) 89770 | -0.005584 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (+) 88649 | -0.009401 |
|
||
| 3 1 2 1 | 5 45 1 5 | 85 265 | (-) 88649 | 0.010373 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (+) 88651 | -0.006539 |
|
||
| 3 1 2 1 | 7 45 1 5 | 87 265 | (-) 88651 | 0.008095 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (+) 88656 | 0.005581 |
|
||
| 3 1 2 1 | 12 45 1 5 | 92 265 | (-) 88656 | -0.007043 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | -0.013902 |
|
||
| 3 1 2 1 | 6 46 1 5 | 86 266 | (-) 88792 | 0.015791 |
|
||
| 3 1 2 1 | 7 46 1 5 | 87 266 | (-) 88793 | -0.005954 |
|
||
| 3 1 2 1 | 9 46 1 5 | 89 266 | (-) 88795 | -0.007511 |
|
||
| 3 1 2 1 | 28 48 1 5 | 108 268 | (-) 89098 | 0.006208 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.008775 |
|
||
| 2 1 3 1 | 11 44 1 3 | 122 154 | (-) 72924 | 0.007771 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.013902 |
|
||
| 2 1 3 1 | 5 27 1 4 | 116 192 | (-) 78314 | 0.015791 |
|
||
| 2 1 3 1 | 6 27 1 4 | 117 192 | (-) 78315 | -0.005954 |
|
||
| 2 1 3 1 | 8 27 1 4 | 119 192 | (-) 78317 | -0.007511 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (+) 88705 | -0.011794 |
|
||
| 2 1 3 1 | 30 45 1 5 | 141 265 | (-) 88705 | 0.018458 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (+) 88706 | -0.006267 |
|
||
| 2 1 3 1 | 31 45 1 5 | 142 265 | (-) 88706 | 0.006476 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | -0.005831 |
|
||
| 2 1 3 1 | 28 48 1 5 | 139 268 | (-) 89129 | 0.007397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.198448
|
||
|
||
|
||
Printed all double excitations greater than 0.004974
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.694113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.694142 18.888573
|
||
|
||
Converged root to diff. -0.000029 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -111.634038696799564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8886 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9145 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1747 % / 0.9108 %
|
||
|
||
||T1||/||T2|| : 9.5457
|
||
|
||
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 | | -0.228367 |
|
||
| 3 2 | 1 1 | 81 | | -0.228367 |
|
||
| 4 1 | 1 5 | 65 | | 0.906146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 15 44 4 3 | 63 154 | (-) 72865 | 0.028329 |
|
||
| 4 1 1 1 | 16 44 4 3 | 64 154 | (-) 72866 | 0.038903 |
|
||
| 4 1 1 1 | 5 44 5 3 | 69 154 | (-) 72871 | 0.028147 |
|
||
| 4 1 1 1 | 8 45 1 3 | 8 155 | (-) 72952 | 0.022674 |
|
||
| 2 1 3 1 | 8 44 1 3 | 119 154 | (-) 72921 | 0.022674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9641
|
||
|
||
|
||
Printed all single excitations greater than 0.198911
|
||
|
||
|
||
Printed all double excitations greater than 0.020838
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -111.8866556500
|
||
Total MP2 energy: -112.3056916254
|
||
Total CC2 energy: -112.3074470449
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4406206 | 11.98990 | 96705.041 | 96.71 |
|
||
| ^1A1 | 2 | 0.4872050 | 13.25752 | 106929.134 | 97.52 |
|
||
| ^1A1 | 3 | 0.6268124 | 17.05643 | 137569.430 | 96.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4106049 | 11.17313 | 90117.353 | 99.36 |
|
||
| ^3A1 | 2 | 0.4506071 | 12.26164 | 98896.835 | 99.22 |
|
||
| ^3A1 | 3 | 0.6105395 | 16.61362 | 133997.930 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4207090 | 11.44807 | 92334.944 | 96.54 |
|
||
| ^1B1 | 2 | 0.5508982 | 14.99070 | 120908.172 | 97.43 |
|
||
| ^1B1 | 3 | 0.6632318 | 18.04746 | 145562.554 | 95.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3647969 | 9.92663 | 80063.664 | 99.45 |
|
||
| ^3B1 | 2 | 0.4988890 | 13.57546 | 109493.485 | 99.23 |
|
||
| ^3B1 | 3 | 0.6413605 | 17.45231 | 140762.357 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4207090 | 11.44807 | 92334.944 | 96.54 |
|
||
| ^1B2 | 2 | 0.5508982 | 14.99070 | 120908.172 | 97.43 |
|
||
| ^1B2 | 3 | 0.6632318 | 18.04746 | 145562.554 | 95.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3647969 | 9.92663 | 80063.664 | 99.45 |
|
||
| ^3B2 | 2 | 0.4988890 | 13.57546 | 109493.485 | 99.23 |
|
||
| ^3B2 | 3 | 0.6413605 | 17.45231 | 140762.357 | 98.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.7251141 | 19.73136 | 159144.149 | 96.78 |
|
||
| ^1A2 | 2 | 0.7559395 | 20.57016 | 165909.534 | 96.88 |
|
||
| ^1A2 | 3 | 0.7586277 | 20.64331 | 166499.535 | 96.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6988075 | 19.01552 | 153370.511 | 99.36 |
|
||
| ^3A2 | 2 | 0.7450176 | 20.27296 | 163512.451 | 99.04 |
|
||
| ^3A2 | 3 | 0.7558135 | 20.56673 | 165881.883 | 98.85 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -111.8668264516
|
||
2 ^1A1 -111.8202420589
|
||
3 ^1A1 -111.6806345974
|
||
1 ^3A1 -111.8968421689
|
||
2 ^3A1 -111.8568399054
|
||
3 ^3A1 -111.6969075447
|
||
1 ^1B1 -111.8867380827
|
||
2 ^1B1 -111.7565488713
|
||
3 ^1B1 -111.6442152405
|
||
1 ^3B1 -111.9426501471
|
||
2 ^3B1 -111.8085580150
|
||
3 ^3B1 -111.6660865478
|
||
1 ^1B2 -111.8867380827
|
||
2 ^1B2 -111.7565488713
|
||
3 ^1B2 -111.6442152405
|
||
1 ^3B2 -111.9426501471
|
||
2 ^3B2 -111.8085580150
|
||
3 ^3B2 -111.6660865478
|
||
1 ^1A2 -111.5823329432
|
||
2 ^1A2 -111.5515075812
|
||
3 ^1A2 -111.5488193380
|
||
1 ^3A2 -111.6086395740
|
||
2 ^3A2 -111.5624294934
|
||
3 ^3A2 -111.5516335680
|
||
|
||
|
||
Total SCF energy: -111.8866556500
|
||
Total RSTAR energy: -112.3074470449
|
||
Total CCSD energy: -112.3170004548
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4396828 | 11.96438 | 96499.222 | 95.65 |
|
||
| ^1A1 | 2 | 0.4840797 | 13.17248 | 106243.204 | 96.27 |
|
||
| ^1A1 | 3 | 0.6256515 | 17.02484 | 137314.625 | 95.38 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4100515 | 11.15807 | 89995.912 | 99.18 |
|
||
| ^3A1 | 2 | 0.4496823 | 12.23648 | 98693.856 | 99.01 |
|
||
| ^3A1 | 3 | 0.6099605 | 16.59787 | 133870.857 | 98.76 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4177807 | 11.36839 | 91692.272 | 95.23 |
|
||
| ^1B1 | 2 | 0.5495055 | 14.95281 | 120602.516 | 96.48 |
|
||
| ^1B1 | 3 | 0.6700504 | 18.23300 | 147059.063 | 95.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3635085 | 9.89157 | 79780.897 | 99.24 |
|
||
| ^3B1 | 2 | 0.4967477 | 13.51719 | 109023.507 | 98.96 |
|
||
| ^3B1 | 3 | 0.6458030 | 17.57319 | 141737.384 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4177807 | 11.36839 | 91692.272 | 95.23 |
|
||
| ^1B2 | 2 | 0.5495055 | 14.95281 | 120602.516 | 96.48 |
|
||
| ^1B2 | 3 | 0.6700504 | 18.23300 | 147059.063 | 95.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3635085 | 9.89157 | 79780.897 | 99.24 |
|
||
| ^3B2 | 2 | 0.4967477 | 13.51719 | 109023.507 | 98.96 |
|
||
| ^3B2 | 3 | 0.6458030 | 17.57319 | 141737.384 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.7183692 | 19.54782 | 157663.807 | 94.06 |
|
||
| ^1A2 | 2 | 0.7529318 | 20.48832 | 165249.417 | 94.46 |
|
||
| ^1A2 | 3 | 0.7541598 | 20.52173 | 165518.934 | 96.16 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6954518 | 18.92420 | 152634.017 | 99.09 |
|
||
| ^3A2 | 2 | 0.7408222 | 20.15880 | 162591.677 | 98.79 |
|
||
| ^3A2 | 3 | 0.7488091 | 20.37613 | 164344.601 | 98.13 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -111.8773176445
|
||
2 ^1A1 -111.8329207934
|
||
3 ^1A1 -111.6913489809
|
||
1 ^3A1 -111.9069489058
|
||
2 ^3A1 -111.8673181575
|
||
3 ^3A1 -111.7070399449
|
||
1 ^1B1 -111.8992197211
|
||
2 ^1B1 -111.7674949548
|
||
3 ^1B1 -111.6469500553
|
||
1 ^3B1 -111.9534919372
|
||
2 ^3B1 -111.8202528011
|
||
3 ^3B1 -111.6711974081
|
||
1 ^1B2 -111.8992197211
|
||
2 ^1B2 -111.7674949548
|
||
3 ^1B2 -111.6469500553
|
||
1 ^3B2 -111.9534919372
|
||
2 ^3B2 -111.8202528011
|
||
3 ^3B2 -111.6711974081
|
||
1 ^1A2 -111.5986312851
|
||
2 ^1A2 -111.5640687038
|
||
3 ^1A2 -111.5628406938
|
||
1 ^3A2 -111.6215486981
|
||
2 ^3A2 -111.5761782586
|
||
3 ^3A2 -111.5681913492
|
||
|
||
|
||
Total SCF energy: -111.8866556500
|
||
Total RSTAR energy: -112.3170004548
|
||
Total CC3 energy: -112.3281809883
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4369381 | 11.88969 | 95896.825 | 94.69 |
|
||
| ^1A1 | 2 | 0.4817078 | 13.10793 | 105722.631 | 95.70 |
|
||
| ^1A1 | 3 | 0.6228013 | 16.94729 | 136689.086 | 94.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4084177 | 11.11361 | 89637.313 | 99.00 |
|
||
| ^3A1 | 2 | 0.4482270 | 12.19688 | 98374.459 | 98.81 |
|
||
| ^3A1 | 3 | 0.6074830 | 16.53045 | 133327.112 | 98.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.4155700 | 11.30823 | 91207.065 | 94.36 |
|
||
| ^1B1 | 2 | 0.5476550 | 14.90245 | 120196.377 | 95.77 |
|
||
| ^1B1 | 3 | 0.6677584 | 18.17063 | 146556.018 | 93.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3627148 | 9.86997 | 79606.693 | 99.11 |
|
||
| ^3B1 | 2 | 0.4952176 | 13.47556 | 108687.692 | 98.74 |
|
||
| ^3B1 | 3 | 0.6440582 | 17.52572 | 141354.445 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.4155700 | 11.30823 | 91207.065 | 94.36 |
|
||
| ^1B2 | 2 | 0.5476550 | 14.90245 | 120196.377 | 95.77 |
|
||
| ^1B2 | 3 | 0.6677584 | 18.17063 | 146556.018 | 93.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3627148 | 9.86997 | 79606.693 | 99.11 |
|
||
| ^3B2 | 2 | 0.4952176 | 13.47556 | 108687.692 | 98.74 |
|
||
| ^3B2 | 3 | 0.6440582 | 17.52572 | 141354.445 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.7141484 | 19.43297 | 156737.464 | 91.54 |
|
||
| ^1A2 | 2 | 0.7483595 | 20.36390 | 164245.923 | 92.52 |
|
||
| ^1A2 | 3 | 0.7508920 | 20.43281 | 164801.743 | 95.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6941423 | 18.88857 | 152346.622 | 98.91 |
|
||
| ^3A2 | 2 | 0.7383055 | 20.09032 | 162039.332 | 98.45 |
|
||
| ^3A2 | 3 | 0.7432756 | 20.22556 | 163130.142 | 97.14 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -111.8912428989
|
||
2 ^1A1 -111.8464732337
|
||
3 ^1A1 -111.7053796813
|
||
1 ^3A1 -111.9197633374
|
||
2 ^3A1 -111.8799539688
|
||
3 ^3A1 -111.7206979620
|
||
1 ^1B1 -111.9126110207
|
||
2 ^1B1 -111.7805259924
|
||
3 ^1B1 -111.6604226321
|
||
1 ^3B1 -111.9654662026
|
||
2 ^3B1 -111.8329634199
|
||
3 ^3B1 -111.6841227401
|
||
1 ^1B2 -111.9126110207
|
||
2 ^1B2 -111.7805259924
|
||
3 ^1B2 -111.6604226321
|
||
1 ^3B2 -111.9654662026
|
||
2 ^3B2 -111.8329634199
|
||
3 ^3B2 -111.6841227401
|
||
1 ^1A2 -111.6140325473
|
||
2 ^1A2 -111.5798214914
|
||
3 ^1A2 -111.5772889904
|
||
1 ^3A2 -111.6340386968
|
||
2 ^3A2 -111.5898754629
|
||
3 ^3A2 -111.5849053628
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 57665.538 14602.522
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 18:00:22 2020
|
||
Host name : nazare013.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 16 hours 1 minute 13 seconds
|
||
Total wall time used in DALTON: 4 hours 3 minutes 25 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 18:00:22 2020
|
||
Host name : nazare013.cluster
|