9590 lines
442 KiB
Plaintext
9590 lines
442 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
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)
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||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
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 19:05:34 2020
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Host name : nazare074.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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|
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* Directories for basis set searches:
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1) /home/CEISAM/jacquemin-d/TITOU/HCl/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
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
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
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||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
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||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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|
||
|
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Content of the .dal input file
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||
----------------------------------
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||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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.DIPLEN
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.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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||
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BASIS
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||
cc-pVQZ
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||
CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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||
Charge=1.0 Atoms=1
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||
H 0.0000000 0.0000000000 0.000
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Charge=17.0 Atoms=1
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||
Cl 0.00000000 0.0000000000 1.400
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||
|
||
|
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*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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||
****************************************************************************
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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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||
|
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 17.00000
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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 = 17 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
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||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
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17 : 0.00000000 0.00000000 0.03921860 Isotope 1
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||
1 : 0.00000000 0.00000000 -1.36078140 Isotope 1
|
||
|
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The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ 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
|
||
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
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
Cl 1 17.0000 102 74 [16s11p3d2f1g|6s5p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 139 109
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3607813984
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0392186016
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 0.740848 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 0.740848
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.537655 0.000000 1.000000 0.000000
|
||
IC 0.537655 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 939968.73 MHz ( 31.353982 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 12.142857142857 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 48 25 25 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H s 3
|
||
4 H s 4
|
||
5 H pz 7
|
||
6 H pz 10
|
||
7 H pz 13
|
||
8 H dxx 14
|
||
9 H dyy 17
|
||
10 H dzz 19
|
||
11 H dxx 20
|
||
12 H dyy 23
|
||
13 H dzz 25
|
||
14 H fxxz 28
|
||
15 H fyyz 33
|
||
16 H fzzz 35
|
||
17 Cl s 36
|
||
18 Cl s 37
|
||
19 Cl s 38
|
||
20 Cl s 39
|
||
21 Cl s 40
|
||
22 Cl s 41
|
||
23 Cl pz 44
|
||
24 Cl pz 47
|
||
25 Cl pz 50
|
||
26 Cl pz 53
|
||
27 Cl pz 56
|
||
28 Cl dxx 57
|
||
29 Cl dyy 60
|
||
30 Cl dzz 62
|
||
31 Cl dxx 63
|
||
32 Cl dyy 66
|
||
33 Cl dzz 68
|
||
34 Cl dxx 69
|
||
35 Cl dyy 72
|
||
36 Cl dzz 74
|
||
37 Cl fxxz 77
|
||
38 Cl fyyz 82
|
||
39 Cl fzzz 84
|
||
40 Cl fxxz 87
|
||
41 Cl fyyz 92
|
||
42 Cl fzzz 94
|
||
43 Cl g500 95
|
||
44 Cl g500 98
|
||
45 Cl g500 100
|
||
46 Cl g500 105
|
||
47 Cl g500 107
|
||
48 Cl g500 109
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
49 H px 5
|
||
50 H px 8
|
||
51 H px 11
|
||
52 H dxz 16
|
||
53 H dxz 22
|
||
54 H fxxx 26
|
||
55 H fxyy 29
|
||
56 H fxzz 31
|
||
57 Cl px 42
|
||
58 Cl px 45
|
||
59 Cl px 48
|
||
60 Cl px 51
|
||
61 Cl px 54
|
||
62 Cl dxz 59
|
||
63 Cl dxz 65
|
||
64 Cl dxz 71
|
||
65 Cl fxxx 75
|
||
66 Cl fxyy 78
|
||
67 Cl fxzz 80
|
||
68 Cl fxxx 85
|
||
69 Cl fxyy 88
|
||
70 Cl fxzz 90
|
||
71 Cl g500 97
|
||
72 Cl g500 102
|
||
73 Cl g500 104
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
74 H py 6
|
||
75 H py 9
|
||
76 H py 12
|
||
77 H dyz 18
|
||
78 H dyz 24
|
||
79 H fxxy 27
|
||
80 H fyyy 32
|
||
81 H fyzz 34
|
||
82 Cl py 43
|
||
83 Cl py 46
|
||
84 Cl py 49
|
||
85 Cl py 52
|
||
86 Cl py 55
|
||
87 Cl dyz 61
|
||
88 Cl dyz 67
|
||
89 Cl dyz 73
|
||
90 Cl fxxy 76
|
||
91 Cl fyyy 81
|
||
92 Cl fyzz 83
|
||
93 Cl fxxy 86
|
||
94 Cl fyyy 91
|
||
95 Cl fyzz 93
|
||
96 Cl g500 99
|
||
97 Cl g500 106
|
||
98 Cl g500 108
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
99 H dxy 15
|
||
100 H dxy 21
|
||
101 H fxyz 30
|
||
102 Cl dxy 58
|
||
103 Cl dxy 64
|
||
104 Cl dxy 70
|
||
105 Cl fxyz 79
|
||
106 Cl fxyz 89
|
||
107 Cl g500 96
|
||
108 Cl g500 101
|
||
109 Cl g500 103
|
||
|
||
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 -0.69406517 -1.76413759 -5.88452958
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 4120188 ( 22.9% )
|
||
HERMIT - Megabytes written: 47.178
|
||
|
||
Time used in TWOINT is 1.88 seconds
|
||
Total CPU time used in HERMIT: 2.19 seconds
|
||
Total wall time used in HERMIT: 0.56 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: 9 3 3 1
|
||
|
||
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
|
||
-104.885108 -10.716483 -8.076622 -2.637295 -0.647419
|
||
-0.246759 -0.222224 -0.033630 -0.010608
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:05:35 2020
|
||
Host name : nazare074.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 18
|
||
@ 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 109 | 48 25 25 11
|
||
@ Number of basis functions 109 | 48 25 25 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 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 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.80 seconds
|
||
WALL time used in FORMSUP is 0.22 seconds
|
||
@ 1 -459.225212389 2.71D+00 -4.59D+02 5 2 2 0
|
||
Virial theorem: -V/T = 1.999579
|
||
@ MULPOP H 0.43; Cl -0.43;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -459.533871948 6.59D-01 -3.09D-01 5 2 2 0
|
||
Virial theorem: -V/T = 1.992455
|
||
@ MULPOP H 0.01; Cl -0.01;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -459.551665266 1.44D-01 -1.78D-02 5 2 2 0
|
||
Virial theorem: -V/T = 1.994540
|
||
@ MULPOP H 0.01; Cl -0.01;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -459.553463458 3.38D-02 -1.80D-03 5 2 2 0
|
||
Virial theorem: -V/T = 1.994188
|
||
@ MULPOP H 0.02; Cl -0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -459.553595252 5.21D-03 -1.32D-04 5 2 2 0
|
||
Virial theorem: -V/T = 1.994210
|
||
@ MULPOP H 0.02; Cl -0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -459.553599411 1.25D-03 -4.16D-06 5 2 2 0
|
||
Virial theorem: -V/T = 1.994209
|
||
@ MULPOP H 0.02; Cl -0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -459.553599666 2.43D-04 -2.55D-07 5 2 2 0
|
||
Virial theorem: -V/T = 1.994210
|
||
@ MULPOP H 0.02; Cl -0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -459.553599676 4.28D-05 -9.36D-09 5 2 2 0
|
||
Virial theorem: -V/T = 1.994209
|
||
@ MULPOP H 0.02; Cl -0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -459.553599676 6.55D-06 -1.70D-10 5 2 2 0
|
||
Virial theorem: -V/T = 1.994209
|
||
@ MULPOP H 0.02; Cl -0.02;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -459.553599676 6.34D-07 -2.50D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 10 iterations !
|
||
@ Converged SCF energy, gradient: -459.553599675883 6.34D-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 : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.80195463 -10.57023307 -8.04865594 -1.28756833 -0.71350003
|
||
0.12046745 0.23049341 0.31104378 0.50840113 0.51784620
|
||
0.73510239 0.93278948 0.97074338 1.24769023 1.45955683
|
||
1.51893930 1.70881477 1.78146561 2.14803311 2.32695924
|
||
2.55912093 2.64785991 3.12374141 3.64132409 3.92704589
|
||
|
||
2 B1 -8.02570284 -0.49281776 0.29001518 0.46604882 0.89290876
|
||
1.09919239 1.34727519 1.54682023 1.82470114 2.29128757
|
||
2.41009785 3.59773332 3.85072010 3.90536803 4.27813575
|
||
4.46148404 5.26692519 5.52721965 6.71530140 7.26710311
|
||
8.15100518 9.09347312
|
||
|
||
3 B2 -8.02570284 -0.49281776 0.29001518 0.46604882 0.89290876
|
||
1.09919239 1.34727519 1.54682023 1.82470114 2.29128757
|
||
2.41009785 3.59773332 3.85072010 3.90536803 4.27813575
|
||
4.46148404 5.26692519 5.52721965 6.71530140 7.26710311
|
||
8.15100518 9.09347312
|
||
|
||
4 A2 0.50840113 1.45955683 1.51893930 2.64785991 3.92704589
|
||
3.99652360 4.21337259 4.59770269 7.80718183 8.67484214
|
||
9.10508232
|
||
|
||
E(LUMO) : 0.12046745 au (symmetry 1)
|
||
- E(HOMO) : -0.49281776 au (symmetry 3)
|
||
------------------------------------------
|
||
gap : 0.61328521 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.358 0.362
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -459.553599675883
|
||
@ Nuclear repulsion: 12.142857142857
|
||
@ Electronic energy: -471.696456818740
|
||
|
||
@ Final gradient norm: 0.000000633604
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:05:35 2020
|
||
Host name : nazare074.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 H :s -0.0001 0.0304 0.0635 -1.1203 -0.8725 -0.0677 -0.2536
|
||
2 H :s -0.0009 -0.0036 0.0025 0.0699 0.0501 -0.4432 -1.7239
|
||
3 H :s -0.0000 -0.0237 -0.0364 0.4916 0.4124 0.0694 -13.7364
|
||
4 H :s 0.0000 -0.0097 -0.0179 0.3299 0.2670 4.7800 -0.9608
|
||
5 H :pz 0.0002 0.0025 0.0027 -0.0097 0.0020 0.0924 -0.0399
|
||
6 H :pz -0.0012 0.0011 0.0162 -0.0702 -0.0727 -0.5908 -0.5267
|
||
7 H :pz -0.0000 -0.0018 0.0012 -0.0097 0.0369 0.4306 -3.1358
|
||
11 H :dxx -0.0001 -0.0002 0.0003 0.0008 0.0049 0.0428 -0.0139
|
||
12 H :dyy -0.0001 -0.0002 0.0003 0.0008 0.0049 0.0428 -0.0139
|
||
13 H :dzz -0.0001 0.0002 0.0032 -0.0118 -0.0032 0.0569 -0.1388
|
||
14 H :fxxz 0.0001 0.0001 -0.0008 0.0025 0.0044 0.0383 -0.0028
|
||
15 H :fyyz 0.0001 0.0001 -0.0008 0.0025 0.0044 0.0383 -0.0028
|
||
16 H :fzzz 0.0001 0.0002 -0.0002 0.0018 0.0046 0.0454 0.0002
|
||
17 Cl :s -1.0001 0.0003 0.0000 0.0003 0.0002 -0.0023 -0.0011
|
||
18 Cl :s -0.0013 1.0096 -0.0088 0.0156 0.0066 -0.0483 -0.0146
|
||
19 Cl :s -0.0031 0.0331 0.0111 -0.8663 0.4198 -0.3557 0.0992
|
||
20 Cl :s -0.0004 -0.0131 -0.0153 0.0460 0.0697 1.5895 -0.6296
|
||
21 Cl :s 0.0026 0.0229 -0.0001 0.0740 -0.1183 0.6415 11.8920
|
||
22 Cl :s 0.0007 -0.0036 -0.0057 0.1087 0.1707 -9.7866 0.0482
|
||
23 Cl :pz 0.0028 0.0005 -0.9781 -0.0230 -0.0170 -0.1348 0.1362
|
||
24 Cl :pz 0.0092 0.0326 0.0651 0.3630 0.8718 -0.3911 0.7092
|
||
25 Cl :pz -0.0058 -0.0159 -0.0213 -0.0428 -0.0092 0.7452 -1.8359
|
||
26 Cl :pz -0.0051 -0.0279 -0.0521 -0.1491 -0.1145 -2.0685 -2.6914
|
||
27 Cl :pz -0.0021 -0.0078 -0.0137 -0.0753 -0.1020 1.7366 -2.9315
|
||
28 Cl :dxx 0.0004 -0.0051 -0.0023 0.0192 0.0264 0.0328 0.0363
|
||
29 Cl :dyy 0.0004 -0.0051 -0.0023 0.0192 0.0264 0.0328 0.0363
|
||
30 Cl :dzz 0.0004 -0.0011 0.0022 -0.0450 -0.0559 -0.0015 -0.0620
|
||
31 Cl :dxx -0.0002 0.0015 0.0040 -0.0277 -0.0243 0.1894 -0.2471
|
||
32 Cl :dyy -0.0002 0.0015 0.0040 -0.0277 -0.0243 0.1894 -0.2471
|
||
33 Cl :dzz 0.0001 -0.0130 -0.0177 0.0878 0.1076 0.4939 0.5099
|
||
34 Cl :dxx 0.0000 -0.0019 0.0002 -0.0004 0.0060 1.0134 0.6852
|
||
35 Cl :dyy 0.0000 -0.0019 0.0002 -0.0004 0.0060 1.0134 0.6852
|
||
36 Cl :dzz 0.0001 -0.0005 0.0015 -0.0154 -0.0409 0.8988 2.0200
|
||
37 Cl :fxxz 0.0002 0.0010 0.0018 -0.0030 -0.0041 0.0134 -0.0063
|
||
38 Cl :fyyz 0.0002 0.0010 0.0018 -0.0030 -0.0041 0.0134 -0.0063
|
||
39 Cl :fzzz 0.0002 0.0012 0.0022 0.0017 0.0008 -0.0191 -0.0557
|
||
40 Cl :fxxz 0.0001 0.0010 0.0023 0.0041 0.0046 0.2731 -0.2944
|
||
41 Cl :fyyz 0.0001 0.0010 0.0023 0.0041 0.0046 0.2731 -0.2944
|
||
42 Cl :fzzz 0.0000 0.0009 0.0024 0.0080 0.0117 0.2485 -0.4681
|
||
44 Cl :g500 0.0001 -0.0016 -0.0010 0.0072 0.0097 0.0193 0.0166
|
||
45 Cl :g500 0.0000 -0.0002 0.0009 -0.0055 -0.0063 0.0002 -0.0325
|
||
47 Cl :g500 0.0000 -0.0002 0.0009 -0.0055 -0.0063 0.0002 -0.0325
|
||
48 Cl :g500 0.0000 0.0006 0.0013 -0.0104 -0.0124 -0.0004 -0.0219
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 H :s 0.1908 -0.0000 0.0862 -0.8571 0.9713 1.3119 -0.9232
|
||
2 H :s -2.7924 -0.0000 -0.2222 6.8192 11.5115 4.9769 -6.7572
|
||
3 H :s -8.2817 -0.0000 -10.4565 38.7334 45.0673 1.4557 -48.4443
|
||
4 H :s 4.3428 -0.0000 -6.2803 0.3995 -2.7150 -1.0187 -4.8729
|
||
5 H :pz 0.1151 -0.0000 -0.2341 -0.5311 -0.5990 -0.7033 0.1780
|
||
6 H :pz -1.4890 0.0000 1.0704 3.6183 6.1101 3.0766 -2.1405
|
||
7 H :pz -2.5531 -0.0000 -3.3750 5.8525 11.5946 -2.5880 -14.3412
|
||
8 H :dxx -0.0013 -0.0030 -0.0016 -0.0166 -0.0004 0.0154 -0.0049
|
||
9 H :dyy -0.0013 0.0030 -0.0016 -0.0166 -0.0004 0.0154 -0.0049
|
||
10 H :dzz -0.0368 0.0000 -0.0072 0.0058 0.1002 0.0276 -0.0399
|
||
11 H :dxx -0.1758 0.0178 -0.1566 0.2799 0.7620 0.7492 -0.7527
|
||
12 H :dyy -0.1758 -0.0178 -0.1566 0.2799 0.7620 0.7492 -0.7527
|
||
13 H :dzz -0.4529 0.0000 -0.1843 0.1663 1.6341 0.4205 -1.3111
|
||
14 H :fxxz 0.0467 0.0011 -0.0823 -0.2088 -0.2321 -0.2314 0.0607
|
||
15 H :fyyz 0.0467 -0.0011 -0.0823 -0.2088 -0.2321 -0.2314 0.0607
|
||
16 H :fzzz 0.0351 -0.0000 -0.0961 -0.2454 -0.2164 -0.2482 0.0377
|
||
17 Cl :s -0.0116 0.0000 0.0089 -0.0069 0.0182 -0.0001 0.0264
|
||
18 Cl :s -0.2029 0.0000 0.1482 -0.1297 0.3475 -0.0129 0.5288
|
||
19 Cl :s -0.3810 0.0000 0.0824 -0.4308 1.3806 -0.1181 1.9451
|
||
20 Cl :s 4.8667 -0.0000 -6.8882 5.8082 -7.6641 0.1475 -18.1217
|
||
21 Cl :s 9.8596 0.0000 10.2110 -35.2936 -39.6243 -3.9087 62.1661
|
||
22 Cl :s -21.2444 0.0000 22.9915 -4.8355 21.8612 1.0816 26.3187
|
||
23 Cl :pz -0.0721 -0.0000 0.2868 0.3355 0.3046 0.5746 0.0450
|
||
24 Cl :pz -0.0478 -0.0000 1.2782 1.4738 1.4270 1.6885 -0.1058
|
||
25 Cl :pz -0.8126 0.0000 -1.9171 -1.2440 2.3898 -6.2642 -2.7656
|
||
26 Cl :pz -5.5236 -0.0000 0.2393 24.7814 28.6819 23.5743 -21.9370
|
||
27 Cl :pz 1.6311 -0.0000 -4.0162 2.0412 -0.2166 -1.6896 -3.8306
|
||
28 Cl :dxx 0.0677 -0.0707 -0.1613 0.1430 -0.2031 0.0064 -0.2332
|
||
29 Cl :dyy 0.0677 0.0707 -0.1613 0.1430 -0.2031 0.0064 -0.2332
|
||
30 Cl :dzz 0.2330 -0.0000 0.0425 -0.0516 -0.1473 -0.0568 -0.3480
|
||
31 Cl :dxx 0.5128 -0.0498 -0.8903 0.9484 -0.3377 -0.0037 -2.8978
|
||
32 Cl :dyy 0.5128 0.0498 -0.8903 0.9484 -0.3377 -0.0037 -2.8978
|
||
33 Cl :dzz 1.1073 0.0000 -1.4218 -0.6285 -3.4160 -0.2460 -1.8153
|
||
34 Cl :dxx 3.0677 -0.4888 -2.7330 -0.1181 -5.4153 0.4023 -3.2627
|
||
35 Cl :dyy 3.0677 0.4888 -2.7330 -0.1181 -5.4153 0.4023 -3.2627
|
||
36 Cl :dzz 4.1394 0.0000 -0.9846 -5.2987 -10.6870 -2.3232 2.3678
|
||
37 Cl :fxxz 0.0312 0.0015 -0.0256 -0.0586 -0.0829 -0.0614 -0.0054
|
||
38 Cl :fyyz 0.0312 -0.0015 -0.0256 -0.0586 -0.0829 -0.0614 -0.0054
|
||
39 Cl :fzzz -0.0348 -0.0000 0.0194 0.1363 0.1493 -0.0553 -0.0327
|
||
40 Cl :fxxz 0.2056 0.0181 -0.5631 -1.1920 -0.9705 -2.4911 -0.0521
|
||
41 Cl :fyyz 0.2056 -0.0181 -0.5631 -1.1920 -0.9705 -2.4911 -0.0521
|
||
42 Cl :fzzz 0.0518 0.0000 -0.6703 -0.3826 -0.1880 -1.9398 -0.5647
|
||
43 Cl :g500 0.0239 0.0076 -0.0436 0.0401 -0.0526 0.0128 -0.0830
|
||
44 Cl :g500 0.0479 0.0000 -0.0872 0.0802 -0.1052 0.0256 -0.1659
|
||
45 Cl :g500 0.0530 0.0026 -0.0320 0.1040 -0.0128 -0.0256 -0.1741
|
||
46 Cl :g500 0.0239 -0.0076 -0.0436 0.0401 -0.0526 0.0128 -0.0830
|
||
47 Cl :g500 0.0530 -0.0026 -0.0320 0.1040 -0.0128 -0.0256 -0.1741
|
||
48 Cl :g500 0.0425 -0.0000 0.0079 -0.0277 -0.0208 -0.0687 -0.0802
|
||
|
||
Orbital 15
|
||
11 H :dxx 0.0842
|
||
12 H :dyy -0.0842
|
||
28 Cl :dxx 0.4533
|
||
29 Cl :dyy -0.4533
|
||
31 Cl :dxx -0.8082
|
||
32 Cl :dyy 0.8082
|
||
34 Cl :dxx -0.5249
|
||
35 Cl :dyy 0.5249
|
||
40 Cl :fxxz 0.0499
|
||
41 Cl :fyyz -0.0499
|
||
43 Cl :g500 0.1479
|
||
45 Cl :g500 0.1345
|
||
46 Cl :g500 -0.1479
|
||
47 Cl :g500 -0.1345
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :px -0.0007 -0.0163 0.2193 -0.3105 0.1560 0.6712 0.7454
|
||
2 H :px 0.0004 0.0091 -0.9849 0.8604 0.5811 -3.4559 -2.3630
|
||
3 H :px 0.0001 -0.0249 -0.0563 -0.9233 6.1404 -1.9366 0.7325
|
||
4 H :dxz -0.0006 -0.0033 0.0032 -0.0131 0.0555 -0.0139 0.0214
|
||
5 H :dxz 0.0000 -0.0019 -0.1690 -0.1736 1.1187 -0.8333 0.4160
|
||
6 H :fxxx 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944
|
||
7 H :fxyy 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944
|
||
8 H :fxzz -0.0003 -0.0032 0.0772 -0.1262 0.1480 0.2199 0.3263
|
||
9 Cl :px -0.9844 0.0067 0.9895 0.1963 -0.0638 2.5820 -0.3013
|
||
10 Cl :px 0.0517 -0.9635 3.8778 0.7491 -0.3770 8.1618 -0.9445
|
||
11 Cl :px -0.0300 -0.0136 -4.6865 -0.7803 -0.4995 -13.5411 1.6418
|
||
12 Cl :px -0.0322 0.0282 8.8590 1.9547 -4.6589 28.1267 -4.2281
|
||
13 Cl :px -0.0111 -0.0137 -3.1076 -0.2594 -0.4867 -4.1711 0.4234
|
||
14 Cl :dxz 0.0051 0.0195 -0.0451 0.1809 0.0538 -0.0211 0.7500
|
||
15 Cl :dxz -0.0151 -0.0280 -0.0771 -0.2903 1.4786 -0.8198 -0.6512
|
||
16 Cl :dxz 0.0003 0.0096 -0.0756 0.5614 3.1608 -1.1316 -0.9175
|
||
17 Cl :fxxx 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350
|
||
18 Cl :fxyy 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350
|
||
19 Cl :fxzz 0.0013 -0.0015 0.0061 0.0319 -0.1542 0.0365 -0.0937
|
||
20 Cl :fxxx 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464
|
||
21 Cl :fxyy 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464
|
||
22 Cl :fxzz 0.0009 -0.0066 -1.0420 -0.1629 -0.4659 -3.0694 0.4667
|
||
23 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997
|
||
24 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997
|
||
25 Cl :g500 0.0016 0.0041 -0.0313 0.0056 0.0188 -0.0719 0.2358
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :px -0.0000 0.8755 -0.3481 -1.7398 -0.5385
|
||
2 H :px -0.0000 -5.3402 0.9860 5.5425 6.7182
|
||
3 H :px -0.0000 -5.7109 -0.3641 -2.8700 4.0039
|
||
4 H :dxz -0.0000 -0.0752 -0.0499 -0.0685 0.1583
|
||
5 H :dxz -0.0000 -1.6172 -0.4712 -1.9268 3.1299
|
||
6 H :fxxx -0.0023 0.2969 -0.1155 -0.6199 -0.1497
|
||
7 H :fxyy 0.0070 0.2969 -0.1155 -0.6199 -0.1497
|
||
8 H :fxzz -0.0000 0.2252 -0.1966 -0.8156 0.0215
|
||
9 Cl :px -0.0000 -0.6692 -0.8804 0.5813 1.2801
|
||
10 Cl :px -0.0000 -2.3177 -4.2071 2.2317 4.0970
|
||
11 Cl :px 0.0000 2.3695 11.1757 -3.4271 -6.9806
|
||
12 Cl :px 0.0000 6.4699 -29.4960 12.5170 -0.7795
|
||
13 Cl :px 0.0000 0.8577 2.6019 -0.8721 -1.3496
|
||
14 Cl :dxz 0.0000 0.0619 0.1003 0.5949 0.0867
|
||
15 Cl :dxz -0.0000 -2.0664 -0.8080 -3.1081 3.1304
|
||
16 Cl :dxz -0.0000 -3.2164 0.0329 -0.6176 1.4294
|
||
17 Cl :fxxx -0.0211 -0.0392 0.1584 -0.1210 -0.0169
|
||
18 Cl :fxyy 0.0634 -0.0392 0.1584 -0.1210 -0.0169
|
||
19 Cl :fxzz 0.0000 0.2069 0.2679 0.2787 -0.2508
|
||
20 Cl :fxxx 0.2170 -0.4540 4.0426 -1.4856 -0.3101
|
||
21 Cl :fxyy -0.6510 -0.4540 4.0426 -1.4856 -0.3101
|
||
22 Cl :fxzz 0.0000 1.6723 3.8953 -1.8784 -1.9212
|
||
23 Cl :g500 -0.0024 0.0779 0.0701 0.3022 0.0841
|
||
24 Cl :g500 0.0072 0.0779 0.0701 0.3022 0.0841
|
||
25 Cl :g500 0.0000 -0.1056 0.0561 0.2330 0.3036
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :py -0.0007 -0.0163 0.2193 -0.3105 0.1560 0.6712 0.7454
|
||
2 H :py 0.0004 0.0091 -0.9849 0.8604 0.5811 -3.4559 -2.3630
|
||
3 H :py 0.0001 -0.0249 -0.0563 -0.9233 6.1404 -1.9366 0.7325
|
||
4 H :dyz -0.0006 -0.0033 0.0032 -0.0131 0.0555 -0.0139 0.0214
|
||
5 H :dyz 0.0000 -0.0019 -0.1690 -0.1736 1.1187 -0.8333 0.4160
|
||
6 H :fxxy 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944
|
||
7 H :fyyy 0.0000 -0.0025 0.0769 -0.1143 0.0560 0.2430 0.2944
|
||
8 H :fyzz -0.0003 -0.0032 0.0772 -0.1262 0.1480 0.2199 0.3263
|
||
9 Cl :py -0.9844 0.0067 0.9895 0.1963 -0.0638 2.5820 -0.3013
|
||
10 Cl :py 0.0517 -0.9635 3.8778 0.7491 -0.3770 8.1618 -0.9445
|
||
11 Cl :py -0.0300 -0.0136 -4.6865 -0.7803 -0.4995 -13.5411 1.6418
|
||
12 Cl :py -0.0322 0.0282 8.8590 1.9547 -4.6589 28.1267 -4.2281
|
||
13 Cl :py -0.0111 -0.0137 -3.1076 -0.2594 -0.4867 -4.1711 0.4234
|
||
14 Cl :dyz 0.0051 0.0195 -0.0451 0.1809 0.0538 -0.0211 0.7500
|
||
15 Cl :dyz -0.0151 -0.0280 -0.0771 -0.2903 1.4786 -0.8198 -0.6512
|
||
16 Cl :dyz 0.0003 0.0096 -0.0756 0.5614 3.1608 -1.1316 -0.9175
|
||
17 Cl :fxxy 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350
|
||
18 Cl :fyyy 0.0016 0.0003 -0.0265 -0.0079 0.0195 -0.0941 0.0350
|
||
19 Cl :fyzz 0.0013 -0.0015 0.0061 0.0319 -0.1542 0.0365 -0.0937
|
||
20 Cl :fxxy 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464
|
||
21 Cl :fyyy 0.0010 -0.0021 -1.1352 -0.2088 0.1866 -3.5631 0.5464
|
||
22 Cl :fyzz 0.0009 -0.0066 -1.0420 -0.1629 -0.4659 -3.0694 0.4667
|
||
23 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997
|
||
24 Cl :g500 0.0015 0.0040 -0.0143 0.0195 -0.0741 0.0059 0.1997
|
||
25 Cl :g500 0.0016 0.0041 -0.0313 0.0056 0.0188 -0.0719 0.2358
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 H :py 0.0000 0.8755 -0.3481 -1.7398 -0.5385
|
||
2 H :py -0.0000 -5.3402 0.9860 5.5425 6.7182
|
||
3 H :py -0.0000 -5.7109 -0.3641 -2.8700 4.0039
|
||
4 H :dyz -0.0000 -0.0752 -0.0499 -0.0685 0.1583
|
||
5 H :dyz -0.0000 -1.6172 -0.4712 -1.9268 3.1299
|
||
6 H :fxxy 0.0070 0.2969 -0.1155 -0.6199 -0.1497
|
||
7 H :fyyy -0.0023 0.2969 -0.1155 -0.6199 -0.1497
|
||
8 H :fyzz 0.0000 0.2252 -0.1966 -0.8156 0.0215
|
||
9 Cl :py -0.0000 -0.6692 -0.8804 0.5813 1.2801
|
||
10 Cl :py -0.0000 -2.3177 -4.2071 2.2317 4.0970
|
||
11 Cl :py 0.0000 2.3695 11.1757 -3.4271 -6.9806
|
||
12 Cl :py 0.0000 6.4699 -29.4960 12.5170 -0.7795
|
||
13 Cl :py 0.0000 0.8577 2.6019 -0.8721 -1.3496
|
||
14 Cl :dyz 0.0000 0.0619 0.1003 0.5949 0.0867
|
||
15 Cl :dyz -0.0000 -2.0664 -0.8080 -3.1081 3.1304
|
||
16 Cl :dyz -0.0000 -3.2164 0.0329 -0.6176 1.4294
|
||
17 Cl :fxxy 0.0634 -0.0392 0.1584 -0.1210 -0.0169
|
||
18 Cl :fyyy -0.0211 -0.0392 0.1584 -0.1210 -0.0169
|
||
19 Cl :fyzz 0.0000 0.2069 0.2679 0.2787 -0.2508
|
||
20 Cl :fxxy -0.6510 -0.4540 4.0426 -1.4856 -0.3101
|
||
21 Cl :fyyy 0.2170 -0.4540 4.0426 -1.4856 -0.3101
|
||
22 Cl :fyzz 0.0000 1.6723 3.8953 -1.8784 -1.9212
|
||
23 Cl :g500 0.0072 0.0779 0.0701 0.3022 0.0841
|
||
24 Cl :g500 -0.0024 0.0779 0.0701 0.3022 0.0841
|
||
25 Cl :g500 0.0000 -0.1056 0.0561 0.2330 0.3036
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :dxy 0.0060 0.0095 -0.0060 -0.1150 0.0000 -0.0040 -0.0817
|
||
2 H :dxy -0.0357 -0.1683 0.2202 2.3431 0.0000 0.0702 -0.5001
|
||
3 H :fxyz -0.0023 -0.0176 0.0232 0.2068 0.0000 0.0128 -0.1064
|
||
4 Cl :dxy 0.1414 -0.9067 -0.0192 -0.2439 0.0000 -0.3673 -0.0107
|
||
5 Cl :dxy 0.0997 1.6163 -0.0057 -0.2306 -0.0000 -2.4802 0.0995
|
||
6 Cl :dxy 0.9777 1.0499 -0.0072 -0.3437 -0.0000 -0.6120 0.0198
|
||
7 Cl :fxyz -0.0031 -0.0076 -0.0764 0.1681 0.0000 0.0537 1.0004
|
||
8 Cl :fxyz -0.0363 -0.0998 1.1754 1.2397 0.0000 0.0118 -0.8685
|
||
9 Cl :g500 -0.0152 -0.2958 -0.0041 -0.0550 -0.2887 0.4465 -0.0391
|
||
10 Cl :g500 -0.0152 -0.2958 -0.0041 -0.0550 0.2887 0.4465 -0.0391
|
||
11 Cl :g500 -0.0052 -0.2691 -0.0573 -0.2739 0.0000 0.2791 0.4387
|
||
|
||
Orbital 8 9 10
|
||
1 H :dxy -0.0654 -0.5899 0.3382
|
||
2 H :dxy -1.9460 2.0741 0.3719
|
||
3 H :fxyz -0.3241 1.5046 0.3764
|
||
4 Cl :dxy -0.0697 0.3626 -7.0285
|
||
5 Cl :dxy 0.3859 -3.3331 24.0124
|
||
6 Cl :dxy 0.1439 -0.1398 -0.3206
|
||
7 Cl :fxyz -0.9271 0.8643 0.3932
|
||
8 Cl :fxyz -0.6671 0.6772 0.1070
|
||
9 Cl :g500 -0.0657 0.2823 -2.4529
|
||
10 Cl :g500 -0.0657 0.2823 -2.4529
|
||
11 Cl :g500 1.0647 -0.1509 -2.6747
|
||
|
||
Total CPU time used in SIRIUS : 1.43 seconds
|
||
Total wall time used in SIRIUS : 0.38 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 19:05:35 2020
|
||
Host name : nazare074.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -459.9159375737137907
|
||
Iter. 1: Coupled cluster CC2 energy : -459.9159079379601849
|
||
Iter. 2: Coupled cluster CC2 energy : -459.9170505882626117
|
||
Iter. 3: Coupled cluster CC2 energy : -459.9171247018487634
|
||
Iter. 4: Coupled cluster CC2 energy : -459.9170773595400874
|
||
Iter. 5: Coupled cluster CC2 energy : -459.9170796214214647
|
||
Iter. 6: Coupled cluster CC2 energy : -459.9170807277814106
|
||
Iter. 7: Coupled cluster CC2 energy : -459.9170806085203935
|
||
Iter. 8: Coupled cluster CC2 energy : -459.9170805713154095
|
||
Iter. 9: Coupled cluster CC2 energy : -459.9170805755214246
|
||
|
||
CC2 energy converged to within 0.10D-07 is -459.917080575521
|
||
Final 2-norm of the CC vector function: 1.82755046D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.5535996759
|
||
|
||
Total MP2 energy: -459.9159375737
|
||
|
||
Total CC2 energy: -459.9170805755
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5248563459 14.2820676824
|
||
2 0.5671417676 15.4327125384
|
||
3 0.5726498506 15.5825951018
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.392224229655710
|
||
@@ 1 2 -459.349938807970034
|
||
@@ 1 3 -459.344430724944914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6699 %
|
||
|
||
Double Excitation Contribution : 2.3301 %
|
||
|
||
||T1||/||T2|| : 6.4744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.693969 |
|
||
| 3 3 | 1 2 | 285 | | -0.693969 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.047659 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.047659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
Printed all single excitations greater than 0.197656
|
||
|
||
Printed all double excitations greater than 0.030529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4327 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9372 %
|
||
|
||
Double Excitation Contribution : 3.0628 %
|
||
|
||
||T1||/||T2|| : 5.6258
|
||
|
||
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 | 173 | | 0.558675 |
|
||
| 2 2 | 1 2 | 239 | | 0.542507 |
|
||
| 3 3 | 1 2 | 285 | | 0.542507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.037978 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.037978 |
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.039775 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | -0.061536 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | -0.039775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
Printed all single excitations greater than 0.196913
|
||
|
||
Printed all double excitations greater than 0.035002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7366 %
|
||
|
||
Double Excitation Contribution : 4.2634 %
|
||
|
||
||T1||/||T2|| : 4.7387
|
||
|
||
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 | 173 | | 0.795322 |
|
||
| 2 2 | 1 2 | 239 | | -0.367154 |
|
||
| 3 3 | 1 2 | 285 | | -0.367154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.049687 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.049687 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.041939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
Printed all single excitations greater than 0.195690
|
||
|
||
Printed all double excitations greater than 0.041296
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.239
|
||
Start vector guessed from diagonal
|
||
... selected element no.285
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4918372488 13.3835723461
|
||
2 0.5129310986 13.9575651966
|
||
3 0.5219186127 14.2021278953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.425243326712064
|
||
@@ 1 2 -459.404149476943417
|
||
@@ 1 3 -459.395161962865131
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2339 % / 0.3435 %
|
||
|
||
||T1||/||T2|| : 13.1223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.668003 |
|
||
| 3 3 | 1 2 | 285 | | 0.668003 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.028707 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9451
|
||
|
||
|
||
Printed all single excitations greater than 0.199422
|
||
|
||
|
||
Printed all double excitations greater than 0.015197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1862 % / 0.5685 %
|
||
|
||
||T1||/||T2|| : 11.4671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.693576 |
|
||
| 3 3 | 1 2 | 285 | | 0.693576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.036062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
|
||
Printed all single excitations greater than 0.199244
|
||
|
||
|
||
Printed all double excitations greater than 0.017375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1581 % / 0.3690 %
|
||
|
||
||T1||/||T2|| : 13.7377
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.665221 |
|
||
| 3 3 | 2 2 | 286 | | 0.665221 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004486 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.003493 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.003162 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004676 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.006190 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.003359 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.003209 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003068 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.005825 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003215 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | (-) 29577 | 0.003070 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.004339 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.003918 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004172 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003397 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.004341 |
|
||
| 2 1 2 1 | 2 4 2 5 | 240 176 | (+) 28856 | 0.003096 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003370 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.004525 |
|
||
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.003624 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.003650 |
|
||
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003340 |
|
||
| 2 1 2 1 | 2 11 2 5 | 240 183 | (+) 28863 | -0.003037 |
|
||
| 2 1 2 1 | 2 12 2 5 | 240 184 | (+) 28864 | 0.002934 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004486 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.003493 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.003162 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004676 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.006190 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.003359 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.003209 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003068 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.005825 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003215 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | (-) 41790 | 0.003070 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.004339 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.003918 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004172 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003397 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.004341 |
|
||
| 3 1 3 1 | 2 4 2 5 | 286 176 | (+) 40931 | -0.003096 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003370 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.004525 |
|
||
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.003624 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.003650 |
|
||
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003340 |
|
||
| 3 1 3 1 | 2 11 2 5 | 286 183 | (+) 40938 | 0.003037 |
|
||
| 3 1 3 1 | 2 12 2 5 | 286 184 | (+) 40939 | 0.002934 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.009907 |
|
||
| 2 2 2 2 | 4 1 2 2 | 242 239 | (-) 29400 | 0.002980 |
|
||
| 2 2 2 2 | 5 1 2 2 | 243 239 | (-) 29642 | -0.003305 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.004977 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.007479 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.004682 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.007203 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004731 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (-) 41855 | -0.003007 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.004682 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.007203 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007008 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003279 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.003977 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004598 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007008 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003279 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.003977 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003635 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004731 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (-) 40713 | 0.003007 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003635 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004598 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.009907 |
|
||
| 3 3 3 3 | 4 1 2 2 | 288 285 | (-) 41613 | 0.002980 |
|
||
| 3 3 3 3 | 5 1 2 2 | 289 285 | (-) 41901 | -0.003305 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.004977 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003737 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004179 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.004367 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.003279 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.004586 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.010739 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.003062 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.005157 |
|
||
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.007576 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003250 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.004243 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.006858 |
|
||
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.003347 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004676 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.010739 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.005157 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (+) 69950 | 0.003096 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.007576 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.004243 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (+) 70377 | -0.003037 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.006858 |
|
||
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003700 |
|
||
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010197 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003353 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010197 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003353 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003700 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003737 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004179 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.004367 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004676 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.010739 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.005157 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (+) 80349 | 0.003096 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.007576 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.004243 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (+) 80604 | -0.003037 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.006858 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.003279 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.004586 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.010739 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.003062 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.005157 |
|
||
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.007576 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003250 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.004243 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.006858 |
|
||
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.003347 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003700 |
|
||
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9424
|
||
|
||
|
||
Printed all single excitations greater than 0.199472
|
||
|
||
|
||
Printed all double excitations greater than 0.002904
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3792498898 10.3199144619
|
||
2 0.4546653545 12.3720736478
|
||
3 0.5093204875 13.8593154714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.537830685757683
|
||
@@ 2 2 -459.462415221038555
|
||
@@ 2 3 -459.407760088020041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9707 %
|
||
|
||
Double Excitation Contribution : 3.0293 %
|
||
|
||
||T1||/||T2|| : 5.6578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.964842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.077087 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.058022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.196947
|
||
|
||
Printed all double excitations greater than 0.034810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3757 %
|
||
|
||
Double Excitation Contribution : 2.6243 %
|
||
|
||
||T1||/||T2|| : 6.0914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.839988 |
|
||
| 1 2 | 3 2 | 161 | | -0.433742 |
|
||
| 1 2 | 5 2 | 163 | | -0.209326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.041168 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.043429 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.197358
|
||
|
||
Printed all double excitations greater than 0.032399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1549 %
|
||
|
||
Double Excitation Contribution : 2.8451 %
|
||
|
||
||T1||/||T2|| : 5.8436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.486816 |
|
||
| 1 2 | 3 2 | 161 | | 0.814782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.035270 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.052232 |
|
||
| 1 2 2 2 | 7 7 1 1 | 122 222 | 49405 | -0.034664 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.042369 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
Printed all single excitations greater than 0.197134
|
||
|
||
Printed all double excitations greater than 0.033735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.159
|
||
Start vector guessed from diagonal
|
||
... selected element no.160
|
||
Start vector guessed from diagonal
|
||
... selected element no.161
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3692983281 10.0491186927
|
||
2 0.4211228715 11.4593362549
|
||
3 0.4953229533 13.4784231900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.547782247469399
|
||
@@ 2 2 -459.495957704059606
|
||
@@ 2 3 -459.421757622231610
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2434 % / 0.6440 %
|
||
|
||
||T1||/||T2|| : 10.5687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.955591 |
|
||
| 1 2 | 3 2 | 161 | | -0.239580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.030067 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.021606 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1572 % / 0.4822 %
|
||
|
||
||T1||/||T2|| : 12.4664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.702260 |
|
||
| 1 2 | 3 2 | 161 | | -0.583195 |
|
||
| 1 2 | 5 2 | 163 | | -0.311576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.019178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.015992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2252 % / 0.6316 %
|
||
|
||
||T1||/||T2|| : 10.7575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.673935 |
|
||
| 1 2 | 3 2 | 161 | | 0.684496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.019307 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.021869 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.025107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.199141
|
||
|
||
|
||
Printed all double excitations greater than 0.018512
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3792498898 10.3199144619
|
||
2 0.4546653545 12.3720736478
|
||
3 0.5093204875 13.8593154714
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.537830685757683
|
||
@@ 3 2 -459.462415221038668
|
||
@@ 3 3 -459.407760088019927
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3199 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9707 %
|
||
|
||
Double Excitation Contribution : 3.0293 %
|
||
|
||
||T1||/||T2|| : 5.6578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.964842 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.077087 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.058022 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.196947
|
||
|
||
Printed all double excitations greater than 0.034810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3721 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3757 %
|
||
|
||
Double Excitation Contribution : 2.6243 %
|
||
|
||
||T1||/||T2|| : 6.0914
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.839988 |
|
||
| 1 3 | 3 2 | 183 | | -0.433742 |
|
||
| 1 3 | 5 2 | 185 | | -0.209326 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.041168 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051896 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.043429 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.197358
|
||
|
||
Printed all double excitations greater than 0.032399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1549 %
|
||
|
||
Double Excitation Contribution : 2.8451 %
|
||
|
||
||T1||/||T2|| : 5.8436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.486816 |
|
||
| 1 3 | 3 2 | 183 | | 0.814782 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.035270 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.042369 |
|
||
| 1 2 3 2 | 3 14 1 2 | 140 252 | 56113 | -0.034664 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.052232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9528
|
||
|
||
Printed all single excitations greater than 0.197134
|
||
|
||
Printed all double excitations greater than 0.033735
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.181
|
||
Start vector guessed from diagonal
|
||
... selected element no.182
|
||
Start vector guessed from diagonal
|
||
... selected element no.183
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3692983281 10.0491186927
|
||
2 0.4211228715 11.4593362549
|
||
3 0.4953229533 13.4784231900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.547782247469399
|
||
@@ 3 2 -459.495957704059663
|
||
@@ 3 3 -459.421757622231553
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1127 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2434 % / 0.6440 %
|
||
|
||
||T1||/||T2|| : 10.5687
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.955591 |
|
||
| 1 3 | 3 2 | 183 | | -0.239580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.030067 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028192 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.021606 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4593 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1572 % / 0.4822 %
|
||
|
||
||T1||/||T2|| : 12.4664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.702260 |
|
||
| 1 3 | 3 2 | 183 | | -0.583195 |
|
||
| 1 3 | 5 2 | 185 | | -0.311576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.019178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.199360
|
||
|
||
|
||
Printed all double excitations greater than 0.015992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4784 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1433 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2252 % / 0.6316 %
|
||
|
||
||T1||/||T2|| : 10.7575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.673935 |
|
||
| 1 3 | 3 2 | 183 | | 0.684496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.021869 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.025107 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.019307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9614
|
||
|
||
|
||
Printed all single excitations greater than 0.199141
|
||
|
||
|
||
Printed all double excitations greater than 0.018512
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5248563944 14.2820690027
|
||
2 0.5284647137 14.3802563647
|
||
3 0.5820718088 15.8389796267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.392224181134736
|
||
@@ 4 2 -459.388615861865503
|
||
@@ 4 3 -459.335008766733097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1696 %
|
||
|
||
Double Excitation Contribution : 2.8304 %
|
||
|
||
||T1||/||T2|| : 5.8592
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.692189 |
|
||
| 3 2 | 1 2 | 79 | | 0.692190 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.050297 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.044772 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.044772 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.050297 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.197149
|
||
|
||
Printed all double excitations greater than 0.033648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3113 %
|
||
|
||
Double Excitation Contribution : 2.6887 %
|
||
|
||
||T1||/||T2|| : 6.0160
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.691130 |
|
||
| 3 2 | 1 2 | 79 | | -0.691128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.042069 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.042069 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.042069 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.042069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.197293
|
||
|
||
Printed all double excitations greater than 0.032795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8390 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6701 %
|
||
|
||
Double Excitation Contribution : 2.3299 %
|
||
|
||
||T1||/||T2|| : 6.4745
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.691726 |
|
||
| 3 2 | 2 2 | 80 | | -0.691731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | 15458 | -0.007223 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | 15680 | 0.007223 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.009423 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.008840 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.009423 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.008840 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.008420 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.023444 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.011876 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.011205 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.023444 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.011205 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.008520 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.011156 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.018556 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.007567 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.008700 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.014396 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.018555 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.008700 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.014396 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.023443 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.018556 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.011205 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.008700 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.014396 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.008520 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.008420 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.011156 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.023444 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.018556 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.011876 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.007567 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.011205 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.008700 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.014396 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.008504 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.012692 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.007705 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007831 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007831 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.008505 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.008505 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.008504 |
|
||
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.012692 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007831 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.007705 |
|
||
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.012692 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.012692 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007831 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.007705 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.007705 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.007949 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.009906 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.011157 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.008857 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.007949 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008495 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.009832 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.016530 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011305 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.008971 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.012994 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | 75757 | -0.007375 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.011833 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.012131 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.007223 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.011158 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.021498 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.011218 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.011182 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.012994 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.007781 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | 75077 | 0.008072 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008249 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.007459 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.012132 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.007223 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.011156 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.007949 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.012131 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.011224 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.006862 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.007223 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.012941 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009231 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.012994 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010917 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.009946 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.007970 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.012995 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.009906 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.011157 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.008856 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.007949 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.011218 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.011182 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.012994 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.007781 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008495 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.009832 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010916 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.009946 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.007970 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.012994 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.012994 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.011833 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.012942 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | 89199 | -0.008071 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008249 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | 89925 | 0.007375 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.012131 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.011223 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.006862 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.007223 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009231 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.012994 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.021500 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.016529 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011304 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.008971 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.007459 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.197656
|
||
|
||
Printed all double excitations greater than 0.006106
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no. 79
|
||
Start vector guessed from diagonal
|
||
... selected element no.126
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5129311391 13.9575662995
|
||
2 0.5296572158 14.4127059985
|
||
3 0.5544134834 15.0863583072
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.404149436413434
|
||
@@ 4 2 -459.387423359730917
|
||
@@ 4 3 -459.362667092148570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9576 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2453 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1862 % / 0.5685 %
|
||
|
||
||T1||/||T2|| : 11.4672
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.693576 |
|
||
| 3 2 | 1 2 | 79 | | 0.693575 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.019396 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.019396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199244
|
||
|
||
|
||
Printed all double excitations greater than 0.017375
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4127 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1963 % / 0.6702 %
|
||
|
||
||T1||/||T2|| : 10.6961
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.698433 |
|
||
| 3 2 | 1 2 | 79 | | -0.698433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.024094 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.024095 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.199132
|
||
|
||
|
||
Printed all double excitations greater than 0.018617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4550 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1238 % / 0.4212 %
|
||
|
||
||T1||/||T2|| : 13.5088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.690815 |
|
||
| 3 2 | 2 2 | 80 | | 0.690777 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003650 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003649 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004633 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.004321 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004633 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.004321 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003138 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004261 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006321 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.003009 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004044 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004292 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.010918 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.005385 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005170 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003437 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | (-) 20908 | -0.003270 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.003397 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004153 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.007907 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.004136 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.006410 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004292 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.010918 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004154 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.007909 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.005385 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.004136 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.006410 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003138 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004262 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006321 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005172 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.003009 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003437 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004045 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | (-) 42464 | -0.003270 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.003397 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | (-) 28264 | 0.003221 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005057 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003638 |
|
||
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.004863 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003638 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.003016 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.004527 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.003798 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.003016 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.004654 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.004526 |
|
||
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | 0.006123 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.003832 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.003866 |
|
||
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.004863 |
|
||
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | -0.006314 |
|
||
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | 0.006123 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | (-) 41914 | -0.003221 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.004821 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.003832 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004036 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005057 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (+) 42978 | 0.003260 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.003866 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.004718 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005247 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003292 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.005452 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.004340 |
|
||
| 4 1 1 1 | 8 38 3 4 | 30 167 | (+) 74161 | 0.003047 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (+) 74165 | 0.003008 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.003902 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (+) 74464 | -0.003397 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004036 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | (+) 74466 | -0.003076 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.004727 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006469 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005574 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004426 |
|
||
| 4 1 1 1 | 9 6 1 5 | 9 178 | (-) 75757 | -0.003396 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004550 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003083 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.010743 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.004012 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.005174 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.004378 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003320 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003868 |
|
||
| 3 1 2 1 | 15 1 1 5 | 70 173 | (+) 75083 | 0.002998 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (+) 75692 | -0.003155 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004022 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.003632 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005642 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003572 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005359 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.005965 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.005485 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.003353 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.003570 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.006177 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004126 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (+) 74270 | 0.003742 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004474 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.006393 |
|
||
| 2 1 3 1 | 18 38 2 4 | 142 167 | (+) 74273 | -0.003342 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005006 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | (-) 75142 | -0.003966 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | (-) 75145 | 0.003198 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003083 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.004720 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005250 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003293 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.005454 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.004341 |
|
||
| 4 3 1 3 | 7 2 4 1 | 40 263 | (+) 88283 | 0.003047 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (+) 88287 | -0.003008 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.003902 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.004013 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.005174 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.004378 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (+) 88586 | -0.003398 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004037 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | (+) 88588 | -0.003076 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.004727 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005007 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | (-) 89310 | -0.003965 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | (-) 89313 | 0.003198 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (+) 89879 | 0.003342 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004551 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005643 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.006178 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003320 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003868 |
|
||
| 3 3 2 3 | 2 8 2 1 | 80 269 | (+) 89205 | 0.002998 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (+) 89814 | -0.003155 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004022 |
|
||
| 3 3 2 3 | 10 13 1 1 | 65 274 | (-) 89925 | -0.003396 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005359 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.005966 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.005485 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.003353 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.003571 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004474 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.006393 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.010744 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004127 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006470 |
|
||
| 2 3 3 3 | 3 6 2 1 | 127 267 | (+) 88958 | -0.003742 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003572 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005574 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004426 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.003632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
|
||
Printed all single excitations greater than 0.199454
|
||
|
||
|
||
Printed all double excitations greater than 0.002953
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -459.9170805755214246
|
||
Iter. 1: Coupled cluster CCSD energy : -459.9264516145514676
|
||
Iter. 2: Coupled cluster CCSD energy : -459.9306156708933031
|
||
Iter. 3: Coupled cluster CCSD energy : -459.9305349736538346
|
||
Iter. 4: Coupled cluster CCSD energy : -459.9305092256232115
|
||
Iter. 5: Coupled cluster CCSD energy : -459.9305155885855356
|
||
Iter. 6: Coupled cluster CCSD energy : -459.9305150483328930
|
||
Iter. 7: Coupled cluster CCSD energy : -459.9305150398105297
|
||
|
||
CCSD energy converged to within 0.10D-07 is -459.930515039811
|
||
Final 2-norm of the CC vector function: 9.03296393D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.5535996759
|
||
|
||
Total RSTAR energy: -459.9170805755
|
||
|
||
Total CCSD energy: -459.9305150398
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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 0.5219772680 14.2037239872
|
||
2 0.5641017744 15.3499901167
|
||
3 0.5687636691 15.4768467244
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.408537771853730
|
||
@@ 1 2 -459.366413265410642
|
||
@@ 1 3 -459.361751370714217
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8635 %
|
||
|
||
Double Excitation Contribution : 3.1365 %
|
||
|
||
||T1||/||T2|| : 5.5572
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.690816 |
|
||
| 3 3 | 1 2 | 285 | | -0.690816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.053326 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.053326 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196839
|
||
|
||
Printed all double excitations greater than 0.035420
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3500 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1610 %
|
||
|
||
Double Excitation Contribution : 4.8390 %
|
||
|
||
||T1||/||T2|| : 4.4346
|
||
|
||
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 | 173 | | 0.817955 |
|
||
| 2 2 | 1 2 | 239 | | 0.331466 |
|
||
| 3 3 | 1 2 | 285 | | 0.331466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.048078 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.053613 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.046473 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.053613 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.046473 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.195101
|
||
|
||
Printed all double excitations greater than 0.043995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4768 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0273 %
|
||
|
||
Double Excitation Contribution : 4.9727 %
|
||
|
||
||T1||/||T2|| : 4.3715
|
||
|
||
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 | 173 | | 0.498961 |
|
||
| 1 1 | 2 5 | 174 | | -0.255220 |
|
||
| 2 2 | 1 2 | 239 | | -0.554621 |
|
||
| 3 3 | 1 2 | 285 | | -0.554621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.062010 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
Printed all single excitations greater than 0.194964
|
||
|
||
Printed all double excitations greater than 0.044599
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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 0.4905112916 13.3474912154
|
||
2 0.5109353431 13.9032579280
|
||
3 0.5186803484 14.1140102416
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.440003748195977
|
||
@@ 1 2 -459.419579696692040
|
||
@@ 1 3 -459.411834691441243
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2680 % / 0.4382 %
|
||
|
||
||T1||/||T2|| : 11.8578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.664536 |
|
||
| 3 3 | 1 2 | 285 | | 0.664536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.031622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
|
||
Printed all single excitations greater than 0.199293
|
||
|
||
|
||
Printed all double excitations greater than 0.016807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1695 % / 0.7571 %
|
||
|
||
||T1||/||T2|| : 10.3403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.691924 |
|
||
| 3 3 | 1 2 | 285 | | 0.691924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.039684 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199071
|
||
|
||
|
||
Printed all double excitations greater than 0.019252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2942 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1690 % / 0.5369 %
|
||
|
||
||T1||/||T2|| : 11.8606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.661762 |
|
||
| 3 3 | 2 2 | 286 | | 0.661762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.003638 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004029 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.004702 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004001 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004334 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.007667 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004139 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.003707 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.006952 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.003994 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.004798 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004109 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.004939 |
|
||
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003556 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003588 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005342 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.003795 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005390 |
|
||
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004248 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004529 |
|
||
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003545 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.003638 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004029 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.004702 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004001 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004334 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.007667 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004139 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.003707 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.006952 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.003994 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.004798 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004109 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.004939 |
|
||
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003556 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003588 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005342 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.003795 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005390 |
|
||
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004248 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004529 |
|
||
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003545 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.012696 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.005862 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.008593 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.005802 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.008071 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004569 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.005802 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.008071 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.007498 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004129 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.004937 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.007498 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004129 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003732 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004569 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003732 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.004937 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.012696 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.005862 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003791 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.003982 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005072 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004163 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005367 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.012964 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.003943 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006687 |
|
||
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.010218 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.003757 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005604 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008387 |
|
||
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004196 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004334 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.012964 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006687 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.010218 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005604 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008387 |
|
||
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003815 |
|
||
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.010639 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003577 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.010639 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003577 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003815 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003791 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.003982 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005072 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004334 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.012964 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006687 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.010218 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005604 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008387 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004163 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005367 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.012964 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.003943 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006687 |
|
||
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.010218 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.003757 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005604 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008387 |
|
||
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004196 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003815 |
|
||
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003815 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9381
|
||
|
||
|
||
Printed all single excitations greater than 0.199293
|
||
|
||
|
||
Printed all double excitations greater than 0.003361
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3785381887 10.3005480899
|
||
2 0.4514928300 12.2857448665
|
||
3 0.5063385367 13.7781724614
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.551976851147003
|
||
@@ 2 2 -459.479022209762547
|
||
@@ 2 3 -459.424176503148487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3647 %
|
||
|
||
Double Excitation Contribution : 3.6353 %
|
||
|
||
||T1||/||T2|| : 5.1486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.959944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.080909 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.057253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.196331
|
||
|
||
Printed all double excitations greater than 0.038133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4617 %
|
||
|
||
Double Excitation Contribution : 3.5383 %
|
||
|
||
||T1||/||T2|| : 5.2213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.825517 |
|
||
| 1 2 | 3 2 | 161 | | -0.444229 |
|
||
| 1 2 | 5 2 | 163 | | -0.216707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.040795 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.046286 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.055984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.196430
|
||
|
||
Printed all double excitations greater than 0.037621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2273 %
|
||
|
||
Double Excitation Contribution : 3.7727 %
|
||
|
||
||T1||/||T2|| : 5.0503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.500045 |
|
||
| 1 2 | 3 2 | 161 | | 0.799351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.058951 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.045859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9458
|
||
|
||
Printed all single excitations greater than 0.196191
|
||
|
||
Printed all double excitations greater than 0.038847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.3683147971 10.0223554529
|
||
2 0.4183833018 11.3847887732
|
||
3 0.4931779985 13.4200559999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.562200242755239
|
||
@@ 2 2 -459.512131737977541
|
||
@@ 2 3 -459.437337041352521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2231 % / 0.7943 %
|
||
|
||
||T1||/||T2|| : 9.8634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.951879 |
|
||
| 1 2 | 3 2 | 161 | | -0.250113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.031954 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.020509 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.028799 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.020174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1535 % / 0.6691 %
|
||
|
||
||T1||/||T2|| : 10.9806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.695903 |
|
||
| 1 2 | 3 2 | 161 | | -0.583626 |
|
||
| 1 2 | 5 2 | 163 | | -0.317096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.021282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.018139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2112 % / 0.8255 %
|
||
|
||
||T1||/||T2|| : 9.7702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.677493 |
|
||
| 1 2 | 3 2 | 161 | | 0.678087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.022916 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.027080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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 0.3785381887 10.3005480899
|
||
2 0.4514928300 12.2857448665
|
||
3 0.5063385367 13.7781724614
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.551976851147231
|
||
@@ 3 2 -459.479022209762377
|
||
@@ 3 3 -459.424176503148885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.3005 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3647 %
|
||
|
||
Double Excitation Contribution : 3.6353 %
|
||
|
||
||T1||/||T2|| : 5.1486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.959944 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.080909 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.057253 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9650
|
||
|
||
Printed all single excitations greater than 0.196331
|
||
|
||
Printed all double excitations greater than 0.038133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2857 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4617 %
|
||
|
||
Double Excitation Contribution : 3.5383 %
|
||
|
||
||T1||/||T2|| : 5.2213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.825517 |
|
||
| 1 3 | 3 2 | 183 | | -0.444229 |
|
||
| 1 3 | 5 2 | 185 | | -0.216707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.040795 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.055984 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.046286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9658
|
||
|
||
Printed all single excitations greater than 0.196430
|
||
|
||
Printed all double excitations greater than 0.037621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7782 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2273 %
|
||
|
||
Double Excitation Contribution : 3.7727 %
|
||
|
||
||T1||/||T2|| : 5.0503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.500045 |
|
||
| 1 3 | 3 2 | 183 | | 0.799351 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.045859 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.058951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9458
|
||
|
||
Printed all single excitations greater than 0.196191
|
||
|
||
Printed all double excitations greater than 0.038847
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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 0.3683147971 10.0223554529
|
||
2 0.4183833018 11.3847887732
|
||
3 0.4931779985 13.4200559999
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.562200242755466
|
||
@@ 3 2 -459.512131737977256
|
||
@@ 3 3 -459.437337041353089
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2231 % / 0.7943 %
|
||
|
||
||T1||/||T2|| : 9.8634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.951879 |
|
||
| 1 3 | 3 2 | 183 | | -0.250113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.031954 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.028799 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.020509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.198980
|
||
|
||
|
||
Printed all double excitations greater than 0.020174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3848 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1535 % / 0.6691 %
|
||
|
||
||T1||/||T2|| : 10.9806
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.695903 |
|
||
| 1 3 | 3 2 | 183 | | -0.583626 |
|
||
| 1 3 | 5 2 | 185 | | -0.317096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.021282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9622
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.018139
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2112 % / 0.8255 %
|
||
|
||
||T1||/||T2|| : 9.7702
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.677493 |
|
||
| 1 3 | 3 2 | 183 | | 0.678087 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.022916 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.027080 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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 0.5219772463 14.2037233969
|
||
2 0.5256156528 14.3027294751
|
||
3 0.5759831445 15.6732986423
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.408537793546543
|
||
@@ 4 2 -459.404899387010801
|
||
@@ 4 3 -459.354531895354171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2037 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2377 %
|
||
|
||
Double Excitation Contribution : 3.7623 %
|
||
|
||
||T1||/||T2|| : 5.0576
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.688581 |
|
||
| 3 2 | 1 2 | 79 | | 0.688581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.057614 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.048692 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.048692 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.057614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.196202
|
||
|
||
Printed all double excitations greater than 0.038793
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3027 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4352 %
|
||
|
||
Double Excitation Contribution : 3.5648 %
|
||
|
||
||T1||/||T2|| : 5.2012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.687250 |
|
||
| 3 2 | 1 2 | 79 | | -0.687250 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.045756 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.045756 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.045756 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.045756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
Printed all single excitations greater than 0.196403
|
||
|
||
Printed all double excitations greater than 0.037761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4583 %
|
||
|
||
Double Excitation Contribution : 3.5417 %
|
||
|
||
||T1||/||T2|| : 5.2187
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.686737 |
|
||
| 3 2 | 2 2 | 80 | | -0.686740 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008512 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.009993 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008512 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.009993 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010057 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.027825 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.015375 |
|
||
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008004 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014457 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.027825 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014457 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.011345 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.014307 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.024556 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.011342 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.007635 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.011610 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017198 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.024556 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.011610 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017198 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.027825 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.024556 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014457 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.011610 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017198 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.011345 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010057 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.014307 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.027825 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.024556 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.015375 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.011342 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.007635 |
|
||
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008004 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014457 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.011610 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017198 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.012368 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.014584 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009055 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.007799 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.007799 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.012368 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.012368 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.012368 |
|
||
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.014584 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.007799 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009055 |
|
||
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.014584 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.014584 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.007799 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009055 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009055 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010172 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.012785 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.018426 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.007778 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.011198 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.008630 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.010172 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.008781 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.010977 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.018553 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.011476 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009324 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018211 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013292 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.017553 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.010795 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.018426 |
|
||
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.008630 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.009882 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.029087 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.015428 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.013522 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018211 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011569 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.008810 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008179 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.017553 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.010795 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.018426 |
|
||
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.008630 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010172 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.017553 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.014859 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.008775 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.010795 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.013711 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.009199 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018211 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.010218 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008264 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008111 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018211 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.009882 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.012785 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.018426 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.007778 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.011198 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.008630 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.010172 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.015428 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.013522 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018211 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011569 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.008781 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.010977 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.010217 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008264 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008111 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018211 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018211 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013292 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.013711 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.008809 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.017553 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.014859 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.008775 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.010795 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.009199 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018211 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.029087 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.018553 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.011476 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009324 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.196426
|
||
|
||
Printed all double excitations greater than 0.007528
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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 0.5109353701 13.9032586617
|
||
2 0.5262713649 14.3205723099
|
||
3 0.5503348709 14.9753736157
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.419579669729785
|
||
@@ 4 2 -459.404243674875488
|
||
@@ 4 3 -459.380180168927154
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9033 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0734 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1696 % / 0.7570 %
|
||
|
||
||T1||/||T2|| : 10.3404
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.691924 |
|
||
| 3 2 | 1 2 | 79 | | 0.691924 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.021639 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.021639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.199071
|
||
|
||
|
||
Printed all double excitations greater than 0.019252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1832 % / 0.9193 %
|
||
|
||
||T1||/||T2|| : 9.4710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.697369 |
|
||
| 3 2 | 1 2 | 79 | | -0.697369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.027660 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.027660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198894
|
||
|
||
|
||
Printed all double excitations greater than 0.021000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1249 % / 0.6376 %
|
||
|
||
||T1||/||T2|| : 11.4082
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.689366 |
|
||
| 3 2 | 2 2 | 80 | | 0.689338 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003774 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003773 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004674 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005129 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004675 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005129 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.003916 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.004821 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.006764 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.003921 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004820 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.003955 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.013920 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007270 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.005442 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003663 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004012 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004414 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.011479 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.005777 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008141 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.003955 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.013921 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004414 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.011479 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007270 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.005777 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008141 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.003916 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.004822 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.006764 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.005442 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.003921 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003663 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004820 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004012 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005479 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003687 |
|
||
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005037 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003687 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.004127 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.006704 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.003963 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.004127 |
|
||
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.003996 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.005152 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.006704 |
|
||
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | 0.007399 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004128 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004685 |
|
||
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005038 |
|
||
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | -0.006132 |
|
||
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | 0.007400 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005137 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004129 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004178 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005479 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004685 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.006192 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.005505 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.003730 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.009457 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.003947 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.005582 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004366 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005261 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004447 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.005569 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.006939 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.005833 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.004791 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.004823 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.014501 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005279 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006393 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.005887 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.003796 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003519 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.003887 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004645 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004231 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.004699 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003626 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005368 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009044 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.007508 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004415 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005448 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.007100 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004415 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003601 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.004680 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009234 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005069 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003703 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.006192 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.005505 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.003731 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.009458 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.003947 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.005582 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004366 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005261 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005280 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006393 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.005888 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.003797 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004447 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.005569 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005069 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003703 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.004824 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.004699 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.007100 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003519 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.003887 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004645 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005369 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009044 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.007509 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004416 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005448 |
|
||
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003602 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.004681 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009235 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.014502 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004415 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.006939 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003626 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.005833 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.004791 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004231 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.199236
|
||
|
||
|
||
Printed all double excitations greater than 0.003493
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 307
|
||
Number of t2 amplitudes : 108108
|
||
Total number of amplitudes in ccsd : 108415
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -459.9305150398105297
|
||
Iter. 1: Coupled cluster CC3 energy : -459.9405039305883633
|
||
Iter. 2: Coupled cluster CC3 energy : -459.9408737791168846
|
||
Iter. 3: Coupled cluster CC3 energy : -459.9410171128784555
|
||
Iter. 4: Coupled cluster CC3 energy : -459.9410187840676940
|
||
Iter. 5: Coupled cluster CC3 energy : -459.9410149744028331
|
||
Iter. 6: Coupled cluster CC3 energy : -459.9410155785386110
|
||
Iter. 7: Coupled cluster CC3 energy : -459.9410156320542455
|
||
Iter. 8: Coupled cluster CC3 energy : -459.9410156300838253
|
||
|
||
CC3 energy converged to within 0.10D-07 is -459.941015630084
|
||
Final 2-norm of the CC vector function: 6.29817932D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -459.5535996759
|
||
|
||
Total RSTAR energy: -459.9305150398
|
||
|
||
Total CC3 energy: -459.9410156301
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 108415
|
||
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= 0.568764
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5196952307 14.1416265936
|
||
2 0.5605307322 15.2528171163
|
||
3 0.5646079546 15.3637639805
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.421320399424246
|
||
@@ 1 2 -459.380484897850693
|
||
@@ 1 3 -459.376407675487201
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1416 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 | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.688825 |
|
||
| 3 3 | 1 2 | 285 | | -0.688825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059976 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196238
|
||
|
||
Printed all double excitations greater than 0.038607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7260 %
|
||
|
||
Double Excitation Contribution : 6.2740 %
|
||
|
||
||T1||/||T2|| : 3.8651
|
||
|
||
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 | 173 | | 0.831592 |
|
||
| 2 2 | 1 2 | 239 | | 0.306817 |
|
||
| 3 3 | 1 2 | 285 | | 0.306817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.057066 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.066390 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055619 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.066390 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.193624
|
||
|
||
Printed all double excitations greater than 0.050096
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8348 %
|
||
|
||
Double Excitation Contribution : 6.1652 %
|
||
|
||
||T1||/||T2|| : 3.9013
|
||
|
||
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 | 173 | | 0.426813 |
|
||
| 1 1 | 2 5 | 174 | | -0.255435 |
|
||
| 2 2 | 1 2 | 239 | | -0.579356 |
|
||
| 3 3 | 1 2 | 285 | | -0.579356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.051421 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.078937 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.051421 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.193737
|
||
|
||
Printed all double excitations greater than 0.049660
|
||
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= 0.564608
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519697 14.141681
|
||
2 0.560532 15.252853
|
||
3 0.564609 15.363790
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.376406731991210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1417 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 | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.688825 |
|
||
| 3 3 | 1 2 | 285 | | -0.688825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059976 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196238
|
||
|
||
Printed all double excitations greater than 0.038607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7264 %
|
||
|
||
Double Excitation Contribution : 6.2736 %
|
||
|
||
||T1||/||T2|| : 3.8652
|
||
|
||
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 | 173 | | 0.831538 |
|
||
| 2 2 | 1 2 | 239 | | 0.306889 |
|
||
| 3 3 | 1 2 | 285 | | 0.306889 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.057062 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.066386 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055615 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.066386 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.193625
|
||
|
||
Printed all double excitations greater than 0.050094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8339 %
|
||
|
||
Double Excitation Contribution : 6.1661 %
|
||
|
||
||T1||/||T2|| : 3.9010
|
||
|
||
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 | 173 | | 0.427036 |
|
||
| 1 1 | 2 5 | 174 | | -0.255405 |
|
||
| 2 2 | 1 2 | 239 | | -0.579276 |
|
||
| 3 3 | 1 2 | 285 | | -0.579276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | 0.051414 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | 40709 | 0.078926 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.051414 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9645
|
||
|
||
Printed all single excitations greater than 0.193736
|
||
|
||
Printed all double excitations greater than 0.049663
|
||
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= 0.560532
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519699 14.141734
|
||
2 0.560542 15.253118
|
||
|
||
Converged root to diff. -0.000010 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.380473846958864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1417 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 | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.688825 |
|
||
| 3 3 | 1 2 | 285 | | -0.688825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059976 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059976 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
Printed all single excitations greater than 0.196238
|
||
|
||
Printed all double excitations greater than 0.038607
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7305 %
|
||
|
||
Double Excitation Contribution : 6.2695 %
|
||
|
||
||T1||/||T2|| : 3.8665
|
||
|
||
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 | 173 | | 0.831565 |
|
||
| 2 2 | 1 2 | 239 | | 0.306887 |
|
||
| 3 3 | 1 2 | 285 | | 0.306887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 5 5 | 175 173 | 15398 | 0.057040 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | 28614 | -0.066344 |
|
||
| 2 1 2 1 | 2 1 2 5 | 240 173 | 28853 | -0.055593 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | 40643 | -0.066344 |
|
||
| 3 1 3 1 | 2 1 2 5 | 286 173 | 40928 | -0.055593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.193629
|
||
|
||
Printed all double excitations greater than 0.050078
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.519699
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519754 14.143220
|
||
|
||
Converged root to diff. -0.000055 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.421261833472329
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2845 %
|
||
|
||
Double Excitation Contribution : 3.7155 %
|
||
|
||
||T1||/||T2|| : 5.0906
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.688865 |
|
||
| 3 3 | 1 2 | 285 | | -0.688865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 2 2 | 239 239 | 28680 | -0.059838 |
|
||
| 3 3 3 3 | 1 1 2 2 | 285 285 | 40755 | 0.059838 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.196249
|
||
|
||
Printed all double excitations greater than 0.038551
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216523
|
||
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= 0.518680
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4896975616 13.3253484961
|
||
2 0.5092352386 13.8569957311
|
||
3 0.5184146111 14.1067791618
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.451318068457056
|
||
@@ 1 2 -459.431780391473183
|
||
@@ 1 3 -459.422601019016668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3399 % / 0.5003 %
|
||
|
||
||T1||/||T2|| : 10.8636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.665629 |
|
||
| 3 3 | 1 2 | 285 | | 0.665629 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2050 % / 0.9193 %
|
||
|
||
||T1||/||T2|| : 9.3777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.691834 |
|
||
| 3 3 | 1 2 | 285 | | 0.691834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198872
|
||
|
||
|
||
Printed all double excitations greater than 0.021207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1946 % / 0.6142 %
|
||
|
||
||T1||/||T2|| : 11.0747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.662171 |
|
||
| 3 3 | 2 2 | 286 | | 0.662171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004057 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004455 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005286 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004232 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004654 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.008334 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004385 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.004691 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003792 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.008042 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003607 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.003749 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.004555 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.005403 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004535 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005350 |
|
||
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003740 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003785 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005537 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004115 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005809 |
|
||
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004421 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004955 |
|
||
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003748 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004057 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004455 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005286 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004232 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004654 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.008334 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004385 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.004691 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003792 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.008042 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003607 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.003749 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.004555 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.005403 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004535 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005350 |
|
||
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003740 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003785 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005537 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004115 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005809 |
|
||
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004421 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004955 |
|
||
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003748 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014223 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006226 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.009752 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006966 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009409 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004814 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006966 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009409 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.008233 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003702 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004494 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005184 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.008233 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003702 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004494 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003921 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004814 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003921 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005184 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014223 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006226 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003868 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004186 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005237 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004467 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005894 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.013962 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004184 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006985 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003646 |
|
||
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.011231 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.004040 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005869 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008748 |
|
||
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004351 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004654 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013962 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006985 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.011231 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005869 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008748 |
|
||
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003936 |
|
||
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011255 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003690 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011255 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003690 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003936 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003868 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004186 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005237 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004654 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013962 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006985 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.011231 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005869 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008748 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004467 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005894 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.013962 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.004184 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006985 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003646 |
|
||
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.011231 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.004040 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005869 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008748 |
|
||
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004351 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003936 |
|
||
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
|
||
Printed all single excitations greater than 0.199190
|
||
|
||
|
||
Printed all double excitations greater than 0.003597
|
||
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= 0.518415
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489698 13.325347
|
||
2 0.509235 13.856994
|
||
3 0.518415 14.106780
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.422600970904227
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3399 % / 0.5003 %
|
||
|
||
||T1||/||T2|| : 10.8636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.665630 |
|
||
| 3 3 | 1 2 | 285 | | 0.665630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8570 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2050 % / 0.9193 %
|
||
|
||
||T1||/||T2|| : 9.3777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.691834 |
|
||
| 3 3 | 1 2 | 285 | | 0.691834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198872
|
||
|
||
|
||
Printed all double excitations greater than 0.021207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1946 % / 0.6142 %
|
||
|
||
||T1||/||T2|| : 11.0747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 2 2 | 240 | | 0.662171 |
|
||
| 3 3 | 2 2 | 286 | | 0.662171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 2 2 2 4 | 240 131 | (-) 28811 | 0.004057 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (+) 28812 | -0.004455 |
|
||
| 2 1 2 1 | 2 3 2 4 | 240 132 | (-) 28812 | -0.005286 |
|
||
| 2 1 2 1 | 5 3 2 4 | 243 132 | (-) 29535 | -0.004232 |
|
||
| 2 1 2 1 | 2 4 2 4 | 240 133 | (+) 28813 | -0.004654 |
|
||
| 2 1 2 1 | 2 5 2 4 | 240 134 | (-) 28814 | -0.008334 |
|
||
| 2 1 2 1 | 2 9 2 4 | 240 138 | (-) 28818 | 0.004385 |
|
||
| 2 1 2 1 | 1 1 2 5 | 239 173 | (-) 28614 | -0.004691 |
|
||
| 2 1 2 1 | 1 2 2 5 | 239 174 | (-) 28615 | -0.003792 |
|
||
| 2 1 2 1 | 2 2 2 5 | 240 174 | (-) 28854 | -0.008042 |
|
||
| 2 1 2 1 | 5 2 2 5 | 243 174 | (+) 29577 | -0.003607 |
|
||
| 2 1 2 1 | 1 3 2 5 | 239 175 | (-) 28616 | 0.003749 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (+) 28855 | 0.004555 |
|
||
| 2 1 2 1 | 2 3 2 5 | 240 175 | (-) 28855 | 0.005403 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (+) 29095 | -0.004535 |
|
||
| 2 1 2 1 | 3 3 2 5 | 241 175 | (-) 29095 | 0.005350 |
|
||
| 2 1 2 1 | 5 3 2 5 | 243 175 | (-) 29578 | 0.003740 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (+) 30065 | -0.003785 |
|
||
| 2 1 2 1 | 7 3 2 5 | 245 175 | (-) 30065 | 0.005537 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (+) 29097 | -0.004115 |
|
||
| 2 1 2 1 | 3 5 2 5 | 241 177 | (-) 29097 | 0.005809 |
|
||
| 2 1 2 1 | 7 5 2 5 | 245 177 | (-) 30067 | 0.004421 |
|
||
| 2 1 2 1 | 2 6 2 5 | 240 178 | (-) 28858 | -0.004955 |
|
||
| 2 1 2 1 | 5 8 2 5 | 243 180 | (+) 29583 | 0.003748 |
|
||
| 3 1 3 1 | 2 2 2 4 | 286 131 | (-) 40886 | 0.004057 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (+) 40887 | -0.004455 |
|
||
| 3 1 3 1 | 2 3 2 4 | 286 132 | (-) 40887 | -0.005286 |
|
||
| 3 1 3 1 | 5 3 2 4 | 289 132 | (-) 41748 | -0.004232 |
|
||
| 3 1 3 1 | 2 4 2 4 | 286 133 | (+) 40888 | 0.004654 |
|
||
| 3 1 3 1 | 2 5 2 4 | 286 134 | (-) 40889 | -0.008334 |
|
||
| 3 1 3 1 | 2 9 2 4 | 286 138 | (-) 40893 | 0.004385 |
|
||
| 3 1 3 1 | 1 1 2 5 | 285 173 | (-) 40643 | -0.004691 |
|
||
| 3 1 3 1 | 1 2 2 5 | 285 174 | (-) 40644 | -0.003792 |
|
||
| 3 1 3 1 | 2 2 2 5 | 286 174 | (-) 40929 | -0.008042 |
|
||
| 3 1 3 1 | 5 2 2 5 | 289 174 | (+) 41790 | -0.003607 |
|
||
| 3 1 3 1 | 1 3 2 5 | 285 175 | (-) 40645 | 0.003749 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (+) 40930 | 0.004555 |
|
||
| 3 1 3 1 | 2 3 2 5 | 286 175 | (-) 40930 | 0.005403 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (+) 41216 | -0.004535 |
|
||
| 3 1 3 1 | 3 3 2 5 | 287 175 | (-) 41216 | 0.005350 |
|
||
| 3 1 3 1 | 5 3 2 5 | 289 175 | (-) 41791 | 0.003740 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (+) 42370 | -0.003785 |
|
||
| 3 1 3 1 | 7 3 2 5 | 291 175 | (-) 42370 | 0.005537 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (+) 41218 | -0.004115 |
|
||
| 3 1 3 1 | 3 5 2 5 | 287 177 | (-) 41218 | 0.005809 |
|
||
| 3 1 3 1 | 7 5 2 5 | 291 177 | (-) 42372 | 0.004421 |
|
||
| 3 1 3 1 | 2 6 2 5 | 286 178 | (-) 40933 | -0.004955 |
|
||
| 3 1 3 1 | 5 8 2 5 | 289 180 | (+) 41796 | 0.003748 |
|
||
| 2 2 2 2 | 2 1 2 2 | 240 239 | (-) 28919 | 0.014223 |
|
||
| 2 2 2 2 | 4 2 2 2 | 242 240 | (-) 29401 | 0.006226 |
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.009752 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (+) 40994 | -0.006966 |
|
||
| 3 2 3 2 | 2 1 2 2 | 286 239 | (-) 40994 | 0.009409 |
|
||
| 3 2 3 2 | 5 1 2 2 | 289 239 | (+) 41855 | 0.004814 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (+) 40710 | -0.006966 |
|
||
| 3 2 3 2 | 1 2 2 2 | 285 240 | (-) 40710 | -0.009409 |
|
||
| 3 2 3 2 | 3 2 2 2 | 287 240 | (+) 41281 | 0.008233 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (+) 41568 | 0.003702 |
|
||
| 3 2 3 2 | 4 2 2 2 | 288 240 | (-) 41568 | 0.004494 |
|
||
| 3 2 3 2 | 7 2 2 2 | 291 240 | (+) 42435 | 0.005184 |
|
||
| 3 2 3 2 | 2 3 2 2 | 286 241 | (+) 40996 | 0.008233 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (+) 40997 | 0.003702 |
|
||
| 3 2 3 2 | 2 4 2 2 | 286 242 | (-) 40997 | -0.004494 |
|
||
| 3 2 3 2 | 5 4 2 2 | 289 242 | (+) 41858 | -0.003921 |
|
||
| 3 2 3 2 | 1 5 2 2 | 285 243 | (+) 40713 | 0.004814 |
|
||
| 3 2 3 2 | 4 5 2 2 | 288 243 | (+) 41571 | -0.003921 |
|
||
| 3 2 3 2 | 2 7 2 2 | 286 245 | (+) 41000 | 0.005184 |
|
||
| 3 3 3 3 | 2 1 2 2 | 286 285 | (-) 41040 | 0.014223 |
|
||
| 3 3 3 3 | 4 2 2 2 | 288 286 | (-) 41614 | 0.006226 |
|
||
| 2 2 1 1 | 2 1 4 4 | 71 70 | (-) 49833 | 0.003868 |
|
||
| 2 2 1 1 | 2 2 5 4 | 94 71 | (-) 51720 | 0.004186 |
|
||
| 2 2 1 1 | 5 2 5 4 | 97 71 | (-) 52005 | 0.005237 |
|
||
| 1 2 2 1 | 2 2 2 4 | 160 71 | (-) 60069 | -0.004467 |
|
||
| 1 2 2 1 | 3 2 2 4 | 161 71 | (-) 60229 | 0.005894 |
|
||
| 1 2 2 1 | 4 2 2 4 | 162 71 | (-) 60390 | 0.013962 |
|
||
| 1 2 2 1 | 5 2 2 4 | 163 71 | (-) 60552 | 0.004184 |
|
||
| 1 2 2 1 | 10 2 2 4 | 168 71 | (-) 61377 | -0.006985 |
|
||
| 1 2 2 1 | 2 2 2 5 | 160 94 | (-) 60092 | 0.003646 |
|
||
| 1 2 2 1 | 4 2 2 5 | 162 94 | (-) 60413 | -0.011231 |
|
||
| 1 2 2 1 | 8 2 2 5 | 166 94 | (-) 61067 | 0.004040 |
|
||
| 1 2 2 1 | 10 2 2 5 | 168 94 | (-) 61400 | 0.005869 |
|
||
| 1 2 2 1 | 11 2 2 5 | 169 94 | (-) 61568 | -0.008748 |
|
||
| 1 2 2 1 | 13 2 2 5 | 171 94 | (-) 61907 | -0.004351 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (+) 69927 | -0.004654 |
|
||
| 4 2 3 1 | 1 2 2 4 | 213 71 | (-) 69927 | -0.013962 |
|
||
| 4 2 3 1 | 2 2 2 4 | 214 71 | (-) 70140 | 0.006985 |
|
||
| 4 2 3 1 | 1 2 2 5 | 213 94 | (-) 69950 | 0.011231 |
|
||
| 4 2 3 1 | 2 2 2 5 | 214 94 | (-) 70163 | -0.005869 |
|
||
| 4 2 3 1 | 3 2 2 5 | 215 94 | (-) 70377 | 0.008748 |
|
||
| 1 1 2 2 | 11 4 2 2 | 169 162 | (-) 61636 | -0.003936 |
|
||
| 4 1 3 2 | 3 4 2 2 | 215 162 | (+) 70445 | -0.011255 |
|
||
| 4 1 3 2 | 3 10 2 2 | 215 168 | (+) 70451 | 0.003690 |
|
||
| 4 1 3 2 | 1 11 2 2 | 213 169 | (+) 70025 | -0.011255 |
|
||
| 4 1 3 2 | 2 11 2 2 | 214 169 | (+) 70238 | 0.003690 |
|
||
| 4 4 3 3 | 3 1 2 2 | 215 213 | (-) 70496 | -0.003936 |
|
||
| 3 3 1 1 | 2 1 4 4 | 71 70 | (-) 74809 | 0.003868 |
|
||
| 3 3 1 1 | 2 2 5 4 | 94 71 | (-) 76696 | 0.004186 |
|
||
| 3 3 1 1 | 5 2 5 4 | 97 71 | (-) 76981 | 0.005237 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (+) 80326 | -0.004654 |
|
||
| 4 3 2 1 | 1 2 2 4 | 127 71 | (-) 80326 | -0.013962 |
|
||
| 4 3 2 1 | 2 2 2 4 | 128 71 | (-) 80453 | 0.006985 |
|
||
| 4 3 2 1 | 1 2 2 5 | 127 94 | (-) 80349 | 0.011231 |
|
||
| 4 3 2 1 | 2 2 2 5 | 128 94 | (-) 80476 | -0.005869 |
|
||
| 4 3 2 1 | 3 2 2 5 | 129 94 | (-) 80604 | 0.008748 |
|
||
| 1 3 3 1 | 2 2 2 4 | 182 71 | (-) 88796 | -0.004467 |
|
||
| 1 3 3 1 | 3 2 2 4 | 183 71 | (-) 88978 | 0.005894 |
|
||
| 1 3 3 1 | 4 2 2 4 | 184 71 | (-) 89161 | -0.013962 |
|
||
| 1 3 3 1 | 5 2 2 4 | 185 71 | (-) 89345 | 0.004184 |
|
||
| 1 3 3 1 | 10 2 2 4 | 190 71 | (-) 90280 | 0.006985 |
|
||
| 1 3 3 1 | 2 2 2 5 | 182 94 | (-) 88819 | 0.003646 |
|
||
| 1 3 3 1 | 4 2 2 5 | 184 94 | (-) 89184 | 0.011231 |
|
||
| 1 3 3 1 | 8 2 2 5 | 188 94 | (-) 89926 | 0.004040 |
|
||
| 1 3 3 1 | 10 2 2 5 | 190 94 | (-) 90303 | -0.005869 |
|
||
| 1 3 3 1 | 11 2 2 5 | 191 94 | (-) 90493 | 0.008748 |
|
||
| 1 3 3 1 | 13 2 2 5 | 193 94 | (-) 90876 | -0.004351 |
|
||
| 4 4 2 2 | 3 1 2 2 | 129 127 | (-) 80637 | -0.003936 |
|
||
| 1 1 3 3 | 11 4 2 2 | 191 184 | (-) 90583 | -0.003936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9391
|
||
|
||
|
||
Printed all single excitations greater than 0.199190
|
||
|
||
|
||
Printed all double excitations greater than 0.003597
|
||
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= 0.509235
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489696 13.325300
|
||
2 0.509233 13.856933
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.431782705849685
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3399 % / 0.5003 %
|
||
|
||
||T1||/||T2|| : 10.8636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.665630 |
|
||
| 3 3 | 1 2 | 285 | | 0.665630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
|
||
Printed all single excitations greater than 0.199158
|
||
|
||
|
||
Printed all double excitations greater than 0.018333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2050 % / 0.9193 %
|
||
|
||
||T1||/||T2|| : 9.3777
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | -0.691834 |
|
||
| 3 3 | 1 2 | 285 | | 0.691834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (-) 40709 | 0.046701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198872
|
||
|
||
|
||
Printed all double excitations greater than 0.021207
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.489696
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.489716 13.325849
|
||
|
||
Converged root to diff. -0.000020 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.451299667062358
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1611 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3392 % / 0.4998 %
|
||
|
||
||T1||/||T2|| : 10.8720
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 239 | | 0.665636 |
|
||
| 3 3 | 1 2 | 285 | | 0.665636 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 2 2 | 285 239 | (+) 40709 | -0.037576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9421
|
||
|
||
|
||
Printed all single excitations greater than 0.199159
|
||
|
||
|
||
Printed all double excitations greater than 0.018318
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.506339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3759129282 10.2291111199
|
||
2 0.4495750023 12.2335581182
|
||
3 0.5040559098 13.7160590238
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.565102701839749
|
||
@@ 2 2 -459.491440627806071
|
||
@@ 2 3 -459.436959720322989
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5304 %
|
||
|
||
Double Excitation Contribution : 4.4696 %
|
||
|
||
||T1||/||T2|| : 4.6231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.955886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.093219 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195479
|
||
|
||
Printed all double excitations greater than 0.042283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8435 %
|
||
|
||
Double Excitation Contribution : 4.1565 %
|
||
|
||
||T1||/||T2|| : 4.8019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.828303 |
|
||
| 1 2 | 3 2 | 161 | | -0.435798 |
|
||
| 1 2 | 5 2 | 163 | | -0.212770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.049353 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.053412 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.064117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.195799
|
||
|
||
Printed all double excitations greater than 0.040775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4937 %
|
||
|
||
Double Excitation Contribution : 4.5063 %
|
||
|
||
||T1||/||T2|| : 4.6034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.488916 |
|
||
| 1 2 | 3 2 | 161 | | 0.801263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.043369 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.067000 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051311 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.195442
|
||
|
||
Printed all double excitations greater than 0.042456
|
||
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= 0.504056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375914 10.229136
|
||
2 0.449577 12.233606
|
||
3 0.504057 13.716098
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.436958273269568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5304 %
|
||
|
||
Double Excitation Contribution : 4.4696 %
|
||
|
||
||T1||/||T2|| : 4.6231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.955886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.093219 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195479
|
||
|
||
Printed all double excitations greater than 0.042283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8435 %
|
||
|
||
Double Excitation Contribution : 4.1565 %
|
||
|
||
||T1||/||T2|| : 4.8019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.828306 |
|
||
| 1 2 | 3 2 | 161 | | -0.435794 |
|
||
| 1 2 | 5 2 | 163 | | -0.212768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.049353 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.053412 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.064117 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.195799
|
||
|
||
Printed all double excitations greater than 0.040775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4937 %
|
||
|
||
Double Excitation Contribution : 4.5063 %
|
||
|
||
||T1||/||T2|| : 4.6034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.488908 |
|
||
| 1 2 | 3 2 | 161 | | 0.801268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.043368 |
|
||
| 2 2 1 2 | 7 7 4 1 | 76 222 | 49359 | -0.067000 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.051310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.195442
|
||
|
||
Printed all double excitations greater than 0.042456
|
||
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= 0.449577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375974 10.230773
|
||
2 0.449641 12.235343
|
||
|
||
Converged root to diff. -0.000064 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.491375039307570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5501 %
|
||
|
||
Double Excitation Contribution : 4.4499 %
|
||
|
||
||T1||/||T2|| : 4.6338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.955991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092893 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.069060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.195499
|
||
|
||
Printed all double excitations greater than 0.042190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8558 %
|
||
|
||
Double Excitation Contribution : 4.1442 %
|
||
|
||
||T1||/||T2|| : 4.8093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.828389 |
|
||
| 1 2 | 3 2 | 161 | | -0.435796 |
|
||
| 1 2 | 5 2 | 163 | | -0.212731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | 49098 | -0.049152 |
|
||
| 1 2 2 2 | 35 5 1 1 | 150 220 | 48987 | 0.053259 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | 49052 | -0.063937 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.195812
|
||
|
||
Printed all double excitations greater than 0.040715
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375974
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376052 10.232894
|
||
|
||
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.564963688014188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5742 %
|
||
|
||
Double Excitation Contribution : 4.4258 %
|
||
|
||
||T1||/||T2|| : 4.6470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.956117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | 48745 | -0.092499 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | 48791 | -0.068657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.195524
|
||
|
||
Printed all double excitations greater than 0.042075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.493178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3663350955 9.9684850344
|
||
2 0.4175725807 11.3627279284
|
||
3 0.4912834541 13.3685028246
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.574680534539539
|
||
@@ 2 2 -459.523443049406467
|
||
@@ 2 3 -459.449732176017335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2880 % / 0.9769 %
|
||
|
||
||T1||/||T2|| : 8.8351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.951967 |
|
||
| 1 2 | 3 2 | 161 | | -0.245072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037085 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025454 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198731
|
||
|
||
|
||
Printed all double excitations greater than 0.022493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1849 % / 0.7828 %
|
||
|
||
||T1||/||T2|| : 10.1161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.702156 |
|
||
| 1 2 | 3 2 | 161 | | -0.579944 |
|
||
| 1 2 | 5 2 | 163 | | -0.313311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.024645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.019675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2693 % / 1.0043 %
|
||
|
||
||T1||/||T2|| : 8.8046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.671391 |
|
||
| 1 2 | 3 2 | 161 | | 0.682416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.023536 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027222 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.031101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022570
|
||
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= 0.491283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366334 9.968447
|
||
2 0.417573 11.362728
|
||
3 0.491282 13.368476
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.449733178555505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2880 % / 0.9769 %
|
||
|
||
||T1||/||T2|| : 8.8351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.951968 |
|
||
| 1 2 | 3 2 | 161 | | -0.245067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.037085 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025454 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198731
|
||
|
||
|
||
Printed all double excitations greater than 0.022493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1849 % / 0.7828 %
|
||
|
||
||T1||/||T2|| : 10.1161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.702159 |
|
||
| 1 2 | 3 2 | 161 | | -0.579943 |
|
||
| 1 2 | 5 2 | 163 | | -0.313309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.024645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.019675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2693 % / 1.0043 %
|
||
|
||
||T1||/||T2|| : 8.8046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.671385 |
|
||
| 1 2 | 3 2 | 161 | | 0.682421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (+) 49098 | -0.023536 |
|
||
| 2 2 1 2 | 15 6 2 1 | 38 221 | (-) 49098 | 0.027222 |
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.031101 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022570
|
||
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= 0.417573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366400 9.970263
|
||
2 0.417640 11.364551
|
||
|
||
Converged root to diff. -0.000067 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.523376054663856
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2859 % / 0.9714 %
|
||
|
||
||T1||/||T2|| : 8.8622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.952012 |
|
||
| 1 2 | 3 2 | 161 | | -0.245054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036907 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025269 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198739
|
||
|
||
|
||
Printed all double excitations greater than 0.022425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1841 % / 0.7802 %
|
||
|
||
||T1||/||T2|| : 10.1341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 160 | | 0.702208 |
|
||
| 1 2 | 3 2 | 161 | | -0.579932 |
|
||
| 1 2 | 5 2 | 163 | | -0.313275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 3 2 | 3 5 2 1 | 215 220 | (-) 49052 | 0.024561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019640
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366446 9.971515
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -459.574569188211797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2846 % / 0.9680 %
|
||
|
||
||T1||/||T2|| : 8.8789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 159 | | 0.952043 |
|
||
| 1 2 | 3 2 | 161 | | -0.245038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 2 2 | 16 4 1 1 | 131 219 | (-) 48745 | 0.036804 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (+) 48791 | -0.025168 |
|
||
| 1 2 2 2 | 19 4 2 1 | 177 219 | (-) 48791 | 0.034520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198743
|
||
|
||
|
||
Printed all double excitations greater than 0.022384
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 101465
|
||
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= 0.506339
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3759129282 10.2291111199
|
||
2 0.4495750023 12.2335581182
|
||
3 0.5040559098 13.7160590238
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.565102701839919
|
||
@@ 3 2 -459.491440627805957
|
||
@@ 3 3 -459.436959720324637
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5304 %
|
||
|
||
Double Excitation Contribution : 4.4696 %
|
||
|
||
||T1||/||T2|| : 4.6231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.955886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.093219 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195479
|
||
|
||
Printed all double excitations greater than 0.042283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8435 %
|
||
|
||
Double Excitation Contribution : 4.1565 %
|
||
|
||
||T1||/||T2|| : 4.8019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.828303 |
|
||
| 1 3 | 3 2 | 183 | | -0.435798 |
|
||
| 1 3 | 5 2 | 185 | | -0.212770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.049353 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.064117 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.053412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.195799
|
||
|
||
Printed all double excitations greater than 0.040775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4937 %
|
||
|
||
Double Excitation Contribution : 4.5063 %
|
||
|
||
||T1||/||T2|| : 4.6034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.488916 |
|
||
| 1 3 | 3 2 | 183 | | 0.801263 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.043369 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051311 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.067000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.195442
|
||
|
||
Printed all double excitations greater than 0.042456
|
||
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= 0.504056
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375914 10.229136
|
||
2 0.449577 12.233606
|
||
3 0.504057 13.716098
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.436958273273262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2291 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5304 %
|
||
|
||
Double Excitation Contribution : 4.4696 %
|
||
|
||
||T1||/||T2|| : 4.6231
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.955886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.093219 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9629
|
||
|
||
Printed all single excitations greater than 0.195479
|
||
|
||
Printed all double excitations greater than 0.042283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2336 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8435 %
|
||
|
||
Double Excitation Contribution : 4.1565 %
|
||
|
||
||T1||/||T2|| : 4.8019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.828306 |
|
||
| 1 3 | 3 2 | 183 | | -0.435794 |
|
||
| 1 3 | 5 2 | 185 | | -0.212768 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.049353 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.064117 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.053412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.195799
|
||
|
||
Printed all double excitations greater than 0.040775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7161 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4937 %
|
||
|
||
Double Excitation Contribution : 4.5063 %
|
||
|
||
||T1||/||T2|| : 4.6034
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.488908 |
|
||
| 1 3 | 3 2 | 183 | | 0.801268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.043368 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.051310 |
|
||
| 1 2 3 2 | 6 14 2 2 | 186 252 | 56159 | -0.067000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9434
|
||
|
||
Printed all single excitations greater than 0.195442
|
||
|
||
Printed all double excitations greater than 0.042456
|
||
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= 0.449577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.375974 10.230773
|
||
2 0.449641 12.235343
|
||
|
||
Converged root to diff. -0.000064 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.491375039307513
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2308 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5501 %
|
||
|
||
Double Excitation Contribution : 4.4499 %
|
||
|
||
||T1||/||T2|| : 4.6338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.955991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092893 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.069060 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.195499
|
||
|
||
Printed all double excitations greater than 0.042190
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8558 %
|
||
|
||
Double Excitation Contribution : 4.1442 %
|
||
|
||
||T1||/||T2|| : 4.8093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.828389 |
|
||
| 1 3 | 3 2 | 183 | | -0.435796 |
|
||
| 1 3 | 5 2 | 185 | | -0.212731 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | 55806 | -0.049152 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | 55852 | -0.063937 |
|
||
| 1 2 3 2 | 34 12 2 2 | 214 250 | 55741 | 0.053259 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
Printed all single excitations greater than 0.195812
|
||
|
||
Printed all double excitations greater than 0.040715
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.375974
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.376052 10.232894
|
||
|
||
Converged root to diff. -0.000078 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.564963688014018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.2329 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5742 %
|
||
|
||
Double Excitation Contribution : 4.4258 %
|
||
|
||
||T1||/||T2|| : 4.6470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.956117 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | 55545 | -0.092499 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | 55499 | -0.068657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9630
|
||
|
||
Printed all single excitations greater than 0.195524
|
||
|
||
Printed all double excitations greater than 0.042075
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202707
|
||
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= 0.493178
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3663350955 9.9684850344
|
||
2 0.4175725807 11.3627279284
|
||
3 0.4912834541 13.3685028246
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.574680534539596
|
||
@@ 3 2 -459.523443049406580
|
||
@@ 3 3 -459.449732176016653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2880 % / 0.9769 %
|
||
|
||
||T1||/||T2|| : 8.8351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.951967 |
|
||
| 1 3 | 3 2 | 183 | | -0.245072 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037085 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034853 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198731
|
||
|
||
|
||
Printed all double excitations greater than 0.022493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1849 % / 0.7828 %
|
||
|
||
||T1||/||T2|| : 10.1161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.702156 |
|
||
| 1 3 | 3 2 | 183 | | -0.579944 |
|
||
| 1 3 | 5 2 | 185 | | -0.313311 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.024645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.019675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2693 % / 1.0043 %
|
||
|
||
||T1||/||T2|| : 8.8046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.671391 |
|
||
| 1 3 | 3 2 | 183 | | 0.682416 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027222 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.031101 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.023536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022570
|
||
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= 0.491283
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366334 9.968447
|
||
2 0.417573 11.362728
|
||
3 0.491282 13.368476
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.449733178557665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9684 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7351 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2880 % / 0.9769 %
|
||
|
||
||T1||/||T2|| : 8.8351
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.951968 |
|
||
| 1 3 | 3 2 | 183 | | -0.245067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.037085 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034853 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198731
|
||
|
||
|
||
Printed all double excitations greater than 0.022493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0323 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1849 % / 0.7828 %
|
||
|
||
||T1||/||T2|| : 10.1161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.702159 |
|
||
| 1 3 | 3 2 | 183 | | -0.579943 |
|
||
| 1 3 | 5 2 | 185 | | -0.313309 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.024645 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.199030
|
||
|
||
|
||
Printed all double excitations greater than 0.019675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.3685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7265 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2693 % / 1.0043 %
|
||
|
||
||T1||/||T2|| : 8.8046
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.671385 |
|
||
| 1 3 | 3 2 | 183 | | 0.682421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 3 2 | 56 251 | (-) 55806 | 0.027222 |
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.031101 |
|
||
| 4 1 1 2 | 7 32 3 2 | 29 190 | (+) 96273 | 0.023536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.198722
|
||
|
||
|
||
Printed all double excitations greater than 0.022570
|
||
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= 0.417573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366400 9.970263
|
||
2 0.417640 11.364551
|
||
|
||
Converged root to diff. -0.000067 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.523376054664027
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9703 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7428 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2859 % / 0.9714 %
|
||
|
||
||T1||/||T2|| : 8.8622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.952012 |
|
||
| 1 3 | 3 2 | 183 | | -0.245054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036907 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034640 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025269 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198739
|
||
|
||
|
||
Printed all double excitations greater than 0.022425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3646 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1841 % / 0.7802 %
|
||
|
||
||T1||/||T2|| : 10.1341
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 182 | | 0.702208 |
|
||
| 1 3 | 3 2 | 183 | | -0.579932 |
|
||
| 1 3 | 5 2 | 185 | | -0.313275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 10 13 5 2 | 102 251 | (-) 55852 | 0.024561 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019640
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.366400
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.366446 9.971515
|
||
|
||
Converged root to diff. -0.000046 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -459.574569188211910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.9715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7474 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2846 % / 0.9680 %
|
||
|
||
||T1||/||T2|| : 8.8789
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 181 | | 0.952043 |
|
||
| 1 3 | 3 2 | 183 | | -0.245038 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 18 12 1 2 | 18 250 | (-) 55545 | 0.036804 |
|
||
| 1 2 3 2 | 15 11 2 2 | 195 249 | (-) 55499 | 0.034520 |
|
||
| 4 1 1 2 | 6 32 3 2 | 28 190 | (+) 96272 | 0.025168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198743
|
||
|
||
|
||
Printed all double excitations greater than 0.022384
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 95005
|
||
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= 0.575983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5196867360 14.1413954408
|
||
2 0.5233733537 14.2417134129
|
||
3 0.5750077709 15.6467573785
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.421328894130852
|
||
@@ 4 2 -459.417642276378444
|
||
@@ 4 3 -459.366007859152489
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4888 %
|
||
|
||
Double Excitation Contribution : 4.5112 %
|
||
|
||
||T1||/||T2|| : 4.6008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686011 |
|
||
| 3 2 | 1 2 | 79 | | 0.686011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063308 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056195 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056195 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195437
|
||
|
||
Printed all double excitations greater than 0.042479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6678 %
|
||
|
||
Double Excitation Contribution : 4.3322 %
|
||
|
||
||T1||/||T2|| : 4.6992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684784 |
|
||
| 3 2 | 1 2 | 79 | | -0.684784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053407 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053407 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053407 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195620
|
||
|
||
Printed all double excitations greater than 0.041628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9777 %
|
||
|
||
Double Excitation Contribution : 4.0223 %
|
||
|
||
||T1||/||T2|| : 4.8848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.685383 |
|
||
| 3 2 | 2 2 | 80 | | -0.685383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008875 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010237 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008875 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010237 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010933 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.029669 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.016268 |
|
||
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008294 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014971 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029669 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014971 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012780 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.016077 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.026788 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.012180 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008181 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.012135 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017936 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.026788 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.012135 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017936 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029669 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.026788 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014971 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.012135 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017936 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012780 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010933 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.016077 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.029669 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.026788 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.016268 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012180 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008181 |
|
||
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008294 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014971 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.012135 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017936 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.008259 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013861 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015673 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009366 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008351 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008351 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.008259 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.008259 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.013861 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013861 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.008259 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.013861 |
|
||
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.015673 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008351 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009366 |
|
||
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.015673 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015673 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008351 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009366 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009366 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010561 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.014639 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020233 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.008209 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012175 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009117 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.010561 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.009628 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.011883 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020249 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012144 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009760 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018847 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013951 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018752 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011261 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.020233 |
|
||
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009117 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010012 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032727 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016608 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014372 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018847 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011932 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009176 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008531 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018752 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011261 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.020233 |
|
||
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009117 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010561 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018752 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.015905 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009160 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011261 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016425 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010071 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018847 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011138 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008576 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008384 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018847 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010012 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.014639 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020233 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.008209 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012175 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009117 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.010561 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016608 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014372 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018847 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011932 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.009628 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.011883 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011138 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008576 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008384 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018847 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018847 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013951 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016425 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009176 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018752 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.015905 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009160 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011261 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010071 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018847 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032727 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020249 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012144 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009760 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.195936
|
||
|
||
Printed all double excitations greater than 0.008022
|
||
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= 0.575008
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519688 14.141416
|
||
2 0.523374 14.241730
|
||
3 0.575009 15.646779
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.366007057379363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4888 %
|
||
|
||
Double Excitation Contribution : 4.5112 %
|
||
|
||
||T1||/||T2|| : 4.6008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686011 |
|
||
| 3 2 | 1 2 | 79 | | 0.686011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063308 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056195 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056195 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.195437
|
||
|
||
Printed all double excitations greater than 0.042479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6678 %
|
||
|
||
Double Excitation Contribution : 4.3322 %
|
||
|
||
||T1||/||T2|| : 4.6992
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684784 |
|
||
| 3 2 | 1 2 | 79 | | -0.684784 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053407 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053407 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053407 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195620
|
||
|
||
Printed all double excitations greater than 0.041628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6468 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9777 %
|
||
|
||
Double Excitation Contribution : 4.0223 %
|
||
|
||
||T1||/||T2|| : 4.8848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.685383 |
|
||
| 3 2 | 2 2 | 80 | | -0.685383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | 15704 | -0.008875 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | 15707 | -0.010237 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | 20810 | 0.008875 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | 21479 | 0.010237 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | 15771 | -0.010933 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | 15772 | -0.029669 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | 15773 | -0.016268 |
|
||
| 1 2 3 1 | 30 2 1 4 | 167 71 | 15777 | 0.008294 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | 15778 | 0.014971 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | 15823 | 0.029669 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | 15824 | -0.014971 |
|
||
| 1 2 3 1 | 23 2 1 5 | 160 94 | 20899 | -0.012780 |
|
||
| 1 2 3 1 | 24 2 1 5 | 161 94 | 20900 | 0.016077 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | 20901 | 0.026788 |
|
||
| 1 2 3 1 | 26 2 1 5 | 163 94 | 20902 | 0.012180 |
|
||
| 1 2 3 1 | 27 2 1 5 | 164 94 | 20903 | -0.008181 |
|
||
| 1 2 3 1 | 31 2 1 5 | 168 94 | 20907 | -0.012135 |
|
||
| 1 2 3 1 | 32 2 1 5 | 169 94 | 20908 | 0.017936 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | 20952 | -0.026788 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | 20953 | 0.012135 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | 20954 | -0.017936 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | 28169 | -0.029669 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | 28192 | 0.026788 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | 28392 | 0.014971 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | 28415 | -0.012135 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | 28638 | 0.017936 |
|
||
| 3 1 1 2 | 2 24 5 2 | 94 182 | 40457 | 0.012780 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | 40657 | 0.010933 |
|
||
| 3 1 1 2 | 2 25 5 2 | 94 183 | 40680 | -0.016077 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | 40880 | -0.029669 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | 40903 | 0.026788 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | 41103 | 0.016268 |
|
||
| 3 1 1 2 | 2 27 5 2 | 94 185 | 41126 | -0.012180 |
|
||
| 3 1 1 2 | 2 28 5 2 | 94 186 | 41349 | 0.008181 |
|
||
| 3 1 1 2 | 2 31 4 2 | 71 189 | 41995 | -0.008294 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | 42218 | 0.014971 |
|
||
| 3 1 1 2 | 2 32 5 2 | 94 190 | 42241 | -0.012135 |
|
||
| 3 1 1 2 | 2 33 5 2 | 94 191 | 42464 | 0.017936 |
|
||
| 1 1 3 2 | 22 12 1 1 | 159 127 | 28257 | 0.008259 |
|
||
| 1 1 3 2 | 24 12 1 1 | 161 127 | 28259 | -0.013861 |
|
||
| 1 1 3 2 | 29 12 1 1 | 166 127 | 28264 | -0.015673 |
|
||
| 1 1 3 2 | 34 12 1 1 | 171 127 | 28269 | 0.009366 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | 28313 | 0.008351 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | 28757 | -0.008351 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | 40302 | 0.008259 |
|
||
| 1 1 3 2 | 33 23 2 2 | 213 181 | 40353 | -0.008259 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | 40748 | -0.013861 |
|
||
| 1 1 3 2 | 33 25 2 2 | 213 183 | 40799 | 0.013861 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | 40968 | 0.008259 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | 40970 | -0.013861 |
|
||
| 1 1 3 2 | 29 26 1 2 | 166 184 | 40975 | -0.015673 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | 40978 | -0.008351 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | 40980 | 0.009366 |
|
||
| 1 1 3 2 | 25 30 1 2 | 162 188 | 41863 | -0.015673 |
|
||
| 1 1 3 2 | 33 30 2 2 | 213 188 | 41914 | 0.015673 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | 42532 | 0.008351 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | 42978 | 0.009366 |
|
||
| 1 1 3 2 | 33 35 2 2 | 213 193 | 43029 | -0.009366 |
|
||
| 4 1 1 1 | 2 13 1 3 | 2 99 | 64137 | -0.010561 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | 74156 | -0.014639 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | 74158 | 0.020233 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | 74159 | 0.008209 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | 74160 | -0.012175 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | 74164 | -0.009117 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | 74165 | 0.010561 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | 74464 | 0.009628 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | 74466 | 0.011883 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | 74575 | -0.020249 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | 75188 | -0.012144 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | 75191 | 0.009760 |
|
||
| 4 1 1 1 | 9 4 4 5 | 42 176 | 75496 | -0.018847 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | 75803 | -0.013951 |
|
||
| 3 1 2 1 | 3 28 2 2 | 81 71 | 60100 | -0.018752 |
|
||
| 3 1 2 1 | 16 30 2 2 | 94 73 | 60407 | 0.011261 |
|
||
| 3 1 2 1 | 22 8 1 3 | 77 94 | 63477 | 0.020233 |
|
||
| 3 1 2 1 | 12 10 2 3 | 90 96 | 63784 | -0.009117 |
|
||
| 3 1 2 1 | 23 36 1 4 | 78 165 | 73915 | -0.010012 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | 74221 | 0.032727 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | 74223 | -0.016608 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | 74224 | -0.014372 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | 74226 | 0.018847 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | 74227 | -0.011932 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | 75692 | 0.009176 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | 75694 | 0.008531 |
|
||
| 2 1 3 1 | 3 28 2 2 | 127 71 | 60146 | 0.018752 |
|
||
| 2 1 3 1 | 16 30 2 2 | 140 73 | 60453 | -0.011261 |
|
||
| 2 1 3 1 | 22 8 1 3 | 123 94 | 63523 | -0.020233 |
|
||
| 2 1 3 1 | 12 10 2 3 | 136 96 | 63830 | 0.009117 |
|
||
| 2 1 3 1 | 2 12 1 3 | 103 98 | 64091 | 0.010561 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | 74115 | -0.018752 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | 74116 | -0.015905 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | 74120 | 0.009160 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | 74121 | 0.011261 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | 74267 | 0.016425 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | 74270 | -0.010071 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | 74272 | -0.018847 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | 74529 | -0.011138 |
|
||
| 2 1 3 1 | 5 1 2 5 | 129 173 | 75142 | -0.008576 |
|
||
| 2 1 3 1 | 8 1 2 5 | 132 173 | 75145 | 0.008384 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | 75450 | 0.018847 |
|
||
| 2 2 3 2 | 10 23 2 2 | 134 261 | 88083 | 0.010012 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | 88278 | 0.014639 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | 88280 | 0.020233 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | 88281 | -0.008209 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | 88282 | 0.012175 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | 88286 | -0.009117 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | 88287 | 0.010561 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | 88391 | 0.016608 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | 88392 | 0.014372 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | 88394 | -0.018847 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | 88395 | 0.011932 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | 88586 | -0.009628 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | 88588 | -0.011883 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | 88697 | 0.011138 |
|
||
| 4 3 1 3 | 5 9 4 1 | 38 270 | 89310 | 0.008576 |
|
||
| 4 3 1 3 | 8 9 4 1 | 41 270 | 89313 | -0.008384 |
|
||
| 4 3 1 3 | 6 11 1 1 | 6 272 | 89572 | 0.018847 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | 89618 | -0.018847 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | 89879 | 0.013951 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | 88343 | -0.016425 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | 89814 | -0.009176 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | 88237 | -0.018752 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | 88238 | 0.015905 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | 88242 | -0.009160 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | 88243 | 0.011261 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | 88346 | 0.010071 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | 88348 | 0.018847 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | 88389 | -0.032727 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | 88651 | 0.020249 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | 89264 | 0.012144 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | 89267 | -0.009760 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | 89816 | -0.008531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.195936
|
||
|
||
Printed all double excitations greater than 0.008022
|
||
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= 0.523374
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519749 14.143101
|
||
2 0.523427 14.243178
|
||
|
||
Converged root to diff. -0.000053 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.417588448589186
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5039 %
|
||
|
||
Double Excitation Contribution : 4.4961 %
|
||
|
||
||T1||/||T2|| : 4.6089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686067 |
|
||
| 3 2 | 1 2 | 79 | | 0.686067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063178 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056032 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056032 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195452
|
||
|
||
Printed all double excitations greater than 0.042408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6825 %
|
||
|
||
Double Excitation Contribution : 4.3175 %
|
||
|
||
||T1||/||T2|| : 4.7076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.684839 |
|
||
| 3 2 | 1 2 | 79 | | -0.684839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | 0.053248 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | 0.053248 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.053248 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.053248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.195635
|
||
|
||
Printed all double excitations greater than 0.041557
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.519749
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.519752 14.143177
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.421263406648450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.1432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5039 %
|
||
|
||
Double Excitation Contribution : 4.4961 %
|
||
|
||
||T1||/||T2|| : 4.6089
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.686067 |
|
||
| 3 2 | 1 2 | 79 | | 0.686067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | 73914 | -0.063178 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | 73960 | -0.056032 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | 88036 | -0.056032 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | 88082 | -0.063178 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195452
|
||
|
||
Printed all double excitations greater than 0.042408
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 189863
|
||
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= 0.550335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5092061921 13.8562053347
|
||
2 0.5243579600 14.2685059143
|
||
3 0.5501275607 14.9697324177
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.431809438007519
|
||
@@ 4 2 -459.416657670039228
|
||
@@ 4 3 -459.390888069419873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2054 % / 0.9212 %
|
||
|
||
||T1||/||T2|| : 9.3678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.691825 |
|
||
| 3 2 | 1 2 | 79 | | 0.691825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025485 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021312 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021312 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2259 % / 1.1138 %
|
||
|
||
||T1||/||T2|| : 8.5814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.696690 |
|
||
| 3 2 | 1 2 | 79 | | -0.696690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030744 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1451 % / 0.7265 %
|
||
|
||
||T1||/||T2|| : 10.6640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.689931 |
|
||
| 3 2 | 2 2 | 80 | | 0.689932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003824 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003824 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004846 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005258 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004846 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005258 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004145 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005228 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007209 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.004146 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004997 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004171 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014865 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007553 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.006023 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003976 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004181 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004759 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012577 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006038 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008496 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004171 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014865 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004759 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012577 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007553 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006038 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008496 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004145 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005228 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007209 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.006023 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.004146 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003976 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004997 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004181 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005747 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003903 |
|
||
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005333 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003903 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.004822 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.007575 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004747 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.004822 |
|
||
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004846 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.005986 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.007575 |
|
||
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | 0.008027 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004318 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004855 |
|
||
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005333 |
|
||
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | -0.006794 |
|
||
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | 0.008027 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005511 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004318 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004445 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005747 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004855 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007076 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006261 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004117 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010447 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.004211 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006043 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004637 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005486 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004863 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.006032 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.007606 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006180 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005009 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.005088 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003903 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016464 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005769 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006858 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006138 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.003960 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003786 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004097 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004833 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004416 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005717 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.004038 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003905 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005745 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009738 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.008038 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004620 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005716 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008291 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004861 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003888 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005073 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009588 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005484 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003787 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.004038 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003903 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007076 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006261 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004117 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010447 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004211 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006043 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004637 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005486 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005769 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006858 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006138 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.003960 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004863 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.006032 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005484 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003787 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.005088 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005717 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008291 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003786 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004097 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004833 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005745 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009738 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.008038 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004620 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005716 |
|
||
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003888 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005073 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009588 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016464 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004861 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.007606 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003905 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006180 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005009 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199126
|
||
|
||
|
||
Printed all double excitations greater than 0.003735
|
||
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= 0.550128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509206 13.856204
|
||
2 0.524358 14.268504
|
||
3 0.550128 14.969734
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.390888028387621
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8733 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2054 % / 0.9212 %
|
||
|
||
||T1||/||T2|| : 9.3678
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.691825 |
|
||
| 3 2 | 1 2 | 79 | | 0.691825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025485 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021312 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021312 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198870
|
||
|
||
|
||
Printed all double excitations greater than 0.021229
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2259 % / 1.1138 %
|
||
|
||
||T1||/||T2|| : 8.5814
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.696690 |
|
||
| 3 2 | 1 2 | 79 | | -0.696690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030744 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198656
|
||
|
||
|
||
Printed all double excitations greater than 0.023149
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1283 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1451 % / 0.7265 %
|
||
|
||
||T1||/||T2|| : 10.6640
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 126 | | 0.689931 |
|
||
| 3 2 | 2 2 | 80 | | 0.689932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 4 4 | 71 70 | (-) 15458 | -0.003824 |
|
||
| 3 2 1 1 | 1 2 4 4 | 70 71 | (-) 15680 | 0.003824 |
|
||
| 3 2 1 1 | 2 2 5 4 | 94 71 | (-) 15704 | -0.004846 |
|
||
| 3 2 1 1 | 5 2 5 4 | 97 71 | (-) 15707 | -0.005258 |
|
||
| 3 2 1 1 | 2 2 4 5 | 71 94 | (-) 20810 | 0.004846 |
|
||
| 3 2 1 1 | 2 5 4 5 | 71 97 | (-) 21479 | 0.005258 |
|
||
| 1 2 3 1 | 23 2 1 4 | 160 71 | (-) 15770 | 0.004145 |
|
||
| 1 2 3 1 | 24 2 1 4 | 161 71 | (-) 15771 | -0.005228 |
|
||
| 1 2 3 1 | 25 2 1 4 | 162 71 | (-) 15772 | -0.007209 |
|
||
| 1 2 3 1 | 26 2 1 4 | 163 71 | (-) 15773 | -0.004146 |
|
||
| 1 2 3 1 | 31 2 1 4 | 168 71 | (-) 15778 | 0.004997 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (+) 15823 | -0.004171 |
|
||
| 1 2 3 1 | 33 2 2 4 | 213 71 | (-) 15823 | 0.014865 |
|
||
| 1 2 3 1 | 34 2 2 4 | 214 71 | (-) 15824 | -0.007553 |
|
||
| 1 2 3 1 | 25 2 1 5 | 162 94 | (-) 20901 | 0.006023 |
|
||
| 1 2 3 1 | 29 2 1 5 | 166 94 | (-) 20905 | -0.003976 |
|
||
| 1 2 3 1 | 34 2 1 5 | 171 94 | (-) 20910 | 0.004181 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (+) 20952 | 0.004759 |
|
||
| 1 2 3 1 | 33 2 2 5 | 213 94 | (-) 20952 | -0.012577 |
|
||
| 1 2 3 1 | 34 2 2 5 | 214 94 | (-) 20953 | 0.006038 |
|
||
| 1 2 3 1 | 35 2 2 5 | 215 94 | (-) 20954 | -0.008496 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (+) 28169 | -0.004171 |
|
||
| 3 1 1 2 | 2 12 4 1 | 71 127 | (-) 28169 | -0.014865 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (+) 28192 | 0.004759 |
|
||
| 3 1 1 2 | 2 12 5 1 | 94 127 | (-) 28192 | 0.012577 |
|
||
| 3 1 1 2 | 2 13 4 1 | 71 128 | (-) 28392 | 0.007553 |
|
||
| 3 1 1 2 | 2 13 5 1 | 94 128 | (-) 28415 | -0.006038 |
|
||
| 3 1 1 2 | 2 14 5 1 | 94 129 | (-) 28638 | 0.008496 |
|
||
| 3 1 1 2 | 2 24 4 2 | 71 182 | (-) 40434 | -0.004145 |
|
||
| 3 1 1 2 | 2 25 4 2 | 71 183 | (-) 40657 | 0.005228 |
|
||
| 3 1 1 2 | 2 26 4 2 | 71 184 | (-) 40880 | -0.007209 |
|
||
| 3 1 1 2 | 2 26 5 2 | 94 184 | (-) 40903 | 0.006023 |
|
||
| 3 1 1 2 | 2 27 4 2 | 71 185 | (-) 41103 | 0.004146 |
|
||
| 3 1 1 2 | 2 30 5 2 | 94 188 | (-) 41795 | 0.003976 |
|
||
| 3 1 1 2 | 2 32 4 2 | 71 190 | (-) 42218 | 0.004997 |
|
||
| 3 1 1 2 | 2 35 5 2 | 94 193 | (-) 42910 | -0.004181 |
|
||
| 1 1 3 2 | 32 12 1 1 | 169 127 | (-) 28267 | 0.005747 |
|
||
| 1 1 3 2 | 35 12 2 1 | 215 127 | (-) 28313 | 0.003903 |
|
||
| 1 1 3 2 | 25 14 1 1 | 162 129 | (-) 28706 | 0.005333 |
|
||
| 1 1 3 2 | 33 14 2 1 | 213 129 | (-) 28757 | -0.003903 |
|
||
| 1 1 3 2 | 25 23 1 2 | 162 181 | (-) 40302 | -0.004822 |
|
||
| 1 1 3 2 | 25 25 1 2 | 162 183 | (-) 40748 | 0.007575 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (+) 40968 | -0.004747 |
|
||
| 1 1 3 2 | 22 26 1 2 | 159 184 | (-) 40968 | -0.004822 |
|
||
| 1 1 3 2 | 23 26 1 2 | 160 184 | (+) 40969 | -0.004846 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (+) 40970 | 0.005986 |
|
||
| 1 1 3 2 | 24 26 1 2 | 161 184 | (-) 40970 | 0.007575 |
|
||
| 1 1 3 2 | 29 26 1 2 | 166 184 | (-) 40975 | 0.008027 |
|
||
| 1 1 3 2 | 32 26 1 2 | 169 184 | (-) 40978 | 0.004318 |
|
||
| 1 1 3 2 | 34 26 1 2 | 171 184 | (-) 40980 | -0.004855 |
|
||
| 1 1 3 2 | 35 26 2 2 | 215 184 | (-) 41024 | 0.005333 |
|
||
| 1 1 3 2 | 25 30 1 2 | 162 188 | (+) 41863 | -0.006794 |
|
||
| 1 1 3 2 | 25 30 1 2 | 162 188 | (-) 41863 | 0.008027 |
|
||
| 1 1 3 2 | 24 33 1 2 | 161 191 | (+) 42531 | 0.005511 |
|
||
| 1 1 3 2 | 25 33 1 2 | 162 191 | (-) 42532 | -0.004318 |
|
||
| 1 1 3 2 | 26 33 1 2 | 163 191 | (+) 42533 | 0.004445 |
|
||
| 1 1 3 2 | 33 33 2 2 | 213 191 | (-) 42583 | 0.005747 |
|
||
| 1 1 3 2 | 25 35 1 2 | 162 193 | (-) 42978 | -0.004855 |
|
||
| 4 1 1 1 | 3 38 3 4 | 25 167 | (-) 74156 | -0.007076 |
|
||
| 4 1 1 1 | 4 38 3 4 | 26 167 | (+) 74157 | 0.006261 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (+) 74158 | 0.004117 |
|
||
| 4 1 1 1 | 5 38 3 4 | 27 167 | (-) 74158 | 0.010447 |
|
||
| 4 1 1 1 | 6 38 3 4 | 28 167 | (-) 74159 | 0.004211 |
|
||
| 4 1 1 1 | 7 38 3 4 | 29 167 | (-) 74160 | -0.006043 |
|
||
| 4 1 1 1 | 11 38 3 4 | 33 167 | (-) 74164 | -0.004637 |
|
||
| 4 1 1 1 | 1 38 4 4 | 34 167 | (-) 74165 | 0.005486 |
|
||
| 4 1 1 1 | 6 40 4 4 | 39 169 | (-) 74464 | 0.004863 |
|
||
| 4 1 1 1 | 8 40 4 4 | 41 169 | (-) 74466 | 0.006032 |
|
||
| 4 1 1 1 | 3 41 1 4 | 3 170 | (-) 74575 | -0.007606 |
|
||
| 4 1 1 1 | 6 2 3 5 | 28 174 | (-) 75188 | -0.006180 |
|
||
| 4 1 1 1 | 9 2 3 5 | 31 174 | (-) 75191 | 0.005009 |
|
||
| 4 1 1 1 | 11 6 5 5 | 55 178 | (-) 75803 | -0.005088 |
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.003903 |
|
||
| 3 1 2 1 | 12 38 2 4 | 90 167 | (-) 74221 | 0.016464 |
|
||
| 3 1 2 1 | 14 38 2 4 | 92 167 | (-) 74223 | -0.005769 |
|
||
| 3 1 2 1 | 15 38 2 4 | 93 167 | (-) 74224 | -0.006858 |
|
||
| 3 1 2 1 | 17 38 2 4 | 95 167 | (-) 74226 | 0.006138 |
|
||
| 3 1 2 1 | 18 38 2 4 | 96 167 | (-) 74227 | -0.003960 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (+) 75077 | -0.003786 |
|
||
| 3 1 2 1 | 9 1 1 5 | 64 173 | (-) 75077 | 0.004097 |
|
||
| 3 1 2 1 | 13 5 2 5 | 91 177 | (-) 75692 | 0.004833 |
|
||
| 3 1 2 1 | 15 5 2 5 | 93 177 | (-) 75694 | 0.004416 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (+) 73961 | 0.005717 |
|
||
| 2 1 3 1 | 23 36 1 4 | 124 165 | (-) 73961 | -0.004038 |
|
||
| 2 1 3 1 | 3 36 2 4 | 127 165 | (+) 73964 | -0.003905 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (+) 74115 | -0.005745 |
|
||
| 2 1 3 1 | 7 37 2 4 | 131 166 | (-) 74115 | -0.009738 |
|
||
| 2 1 3 1 | 8 37 2 4 | 132 166 | (-) 74116 | -0.008038 |
|
||
| 2 1 3 1 | 12 37 2 4 | 136 166 | (-) 74120 | 0.004620 |
|
||
| 2 1 3 1 | 13 37 2 4 | 137 166 | (-) 74121 | 0.005716 |
|
||
| 2 1 3 1 | 12 38 2 4 | 136 167 | (-) 74267 | 0.008291 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (+) 74269 | -0.004861 |
|
||
| 2 1 3 1 | 14 38 2 4 | 138 167 | (-) 74269 | -0.003888 |
|
||
| 2 1 3 1 | 15 38 2 4 | 139 167 | (-) 74270 | -0.005073 |
|
||
| 2 1 3 1 | 17 38 2 4 | 141 167 | (-) 74272 | -0.009588 |
|
||
| 2 1 3 1 | 3 40 1 4 | 104 169 | (-) 74529 | -0.005484 |
|
||
| 2 1 3 1 | 19 3 2 5 | 143 175 | (-) 75450 | 0.003787 |
|
||
| 3 2 2 2 | 10 23 2 2 | 88 261 | (-) 88037 | -0.004038 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.003903 |
|
||
| 4 3 1 3 | 2 2 4 1 | 35 263 | (-) 88278 | -0.007076 |
|
||
| 4 3 1 3 | 3 2 4 1 | 36 263 | (+) 88279 | 0.006261 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (+) 88280 | -0.004117 |
|
||
| 4 3 1 3 | 4 2 4 1 | 37 263 | (-) 88280 | -0.010447 |
|
||
| 4 3 1 3 | 5 2 4 1 | 38 263 | (-) 88281 | 0.004211 |
|
||
| 4 3 1 3 | 6 2 4 1 | 39 263 | (-) 88282 | -0.006043 |
|
||
| 4 3 1 3 | 10 2 4 1 | 43 263 | (-) 88286 | 0.004637 |
|
||
| 4 3 1 3 | 11 2 4 1 | 44 263 | (-) 88287 | -0.005486 |
|
||
| 4 3 1 3 | 1 3 1 1 | 1 264 | (-) 88391 | -0.005769 |
|
||
| 4 3 1 3 | 2 3 1 1 | 2 264 | (-) 88392 | -0.006858 |
|
||
| 4 3 1 3 | 4 3 1 1 | 4 264 | (-) 88394 | 0.006138 |
|
||
| 4 3 1 3 | 5 3 1 1 | 5 264 | (-) 88395 | -0.003960 |
|
||
| 4 3 1 3 | 5 4 5 1 | 49 265 | (-) 88586 | 0.004863 |
|
||
| 4 3 1 3 | 7 4 5 1 | 51 265 | (-) 88588 | 0.006032 |
|
||
| 4 3 1 3 | 2 5 2 1 | 13 266 | (-) 88697 | -0.005484 |
|
||
| 4 3 1 3 | 8 11 5 1 | 52 272 | (-) 89618 | 0.003787 |
|
||
| 4 3 1 3 | 8 13 2 1 | 19 274 | (-) 89879 | -0.005088 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (+) 88343 | -0.005717 |
|
||
| 3 3 2 3 | 22 2 2 1 | 100 263 | (-) 88343 | 0.008291 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (+) 89199 | -0.003786 |
|
||
| 3 3 2 3 | 19 8 1 1 | 74 269 | (-) 89199 | 0.004097 |
|
||
| 3 3 2 3 | 23 12 2 1 | 101 273 | (-) 89814 | 0.004833 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (+) 88237 | 0.005745 |
|
||
| 2 3 3 3 | 17 1 2 1 | 141 262 | (-) 88237 | 0.009738 |
|
||
| 2 3 3 3 | 18 1 2 1 | 142 262 | (-) 88238 | -0.008038 |
|
||
| 2 3 3 3 | 22 1 2 1 | 146 262 | (-) 88242 | 0.004620 |
|
||
| 2 3 3 3 | 23 1 2 1 | 147 262 | (-) 88243 | -0.005716 |
|
||
| 2 3 3 3 | 1 2 1 1 | 102 263 | (-) 88345 | -0.003888 |
|
||
| 2 3 3 3 | 2 2 1 1 | 103 263 | (-) 88346 | -0.005073 |
|
||
| 2 3 3 3 | 4 2 1 1 | 105 263 | (-) 88348 | -0.009588 |
|
||
| 2 3 3 3 | 22 2 2 1 | 146 263 | (-) 88389 | 0.016464 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (+) 88651 | 0.004861 |
|
||
| 2 3 3 3 | 13 4 1 1 | 114 265 | (-) 88651 | -0.007606 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (+) 89264 | 0.003905 |
|
||
| 2 3 3 3 | 15 8 2 1 | 139 269 | (-) 89264 | -0.006180 |
|
||
| 2 3 3 3 | 18 8 2 1 | 142 269 | (-) 89267 | 0.005009 |
|
||
| 2 3 3 3 | 2 12 1 1 | 103 273 | (-) 89816 | 0.004416 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.199126
|
||
|
||
|
||
Printed all double excitations greater than 0.003735
|
||
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= 0.524358
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509230 13.856853
|
||
2 0.524386 14.269261
|
||
|
||
Converged root to diff. -0.000028 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.416629909905680
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8569 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2051 % / 0.9198 %
|
||
|
||
||T1||/||T2|| : 9.3753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.691833 |
|
||
| 3 2 | 1 2 | 79 | | 0.691833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025448 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021280 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021280 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198872
|
||
|
||
|
||
Printed all double excitations greater than 0.021212
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2693 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6625 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2256 % / 1.1120 %
|
||
|
||
||T1||/||T2|| : 8.5887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.696698 |
|
||
| 3 2 | 1 2 | 79 | | -0.696698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | -0.030711 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.030711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
|
||
Printed all single excitations greater than 0.198658
|
||
|
||
|
||
Printed all double excitations greater than 0.023130
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.509230
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.509226 13.856751
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.431789371264529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.8568 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8751 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2051 % / 0.9198 %
|
||
|
||
||T1||/||T2|| : 9.3753
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 125 | | 0.691833 |
|
||
| 3 2 | 1 2 | 79 | | 0.691833 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 2 1 | 22 36 1 4 | 77 165 | (-) 73914 | 0.025448 |
|
||
| 2 1 3 1 | 22 36 1 4 | 123 165 | (-) 73960 | 0.021280 |
|
||
| 3 2 2 2 | 9 23 2 2 | 87 261 | (-) 88036 | 0.021280 |
|
||
| 2 2 3 2 | 9 23 2 2 | 133 261 | (-) 88082 | 0.025448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198872
|
||
|
||
|
||
Printed all double excitations greater than 0.021212
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -459.5535996759
|
||
Total MP2 energy: -459.9159375737
|
||
Total CC2 energy: -459.9170805755
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5248563 | 14.28207 | 115192.652 | 97.67 |
|
||
| ^1A1 | 2 | 0.5671418 | 15.43271 | 124473.229 | 96.94 |
|
||
| ^1A1 | 3 | 0.5726499 | 15.58260 | 125682.114 | 95.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4918372 | 13.38357 | 107945.798 | 99.42 |
|
||
| ^3A1 | 2 | 0.5129311 | 13.95757 | 112575.363 | 99.25 |
|
||
| ^3A1 | 3 | 0.5219186 | 14.20213 | 114547.894 | 99.47 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3792499 | 10.31991 | 83235.729 | 96.97 |
|
||
| ^1B1 | 2 | 0.4546654 | 12.37207 | 99787.510 | 97.38 |
|
||
| ^1B1 | 3 | 0.5093205 | 13.85932 | 111782.925 | 97.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3692983 | 10.04912 | 81051.614 | 99.11 |
|
||
| ^3B1 | 2 | 0.4211229 | 11.45934 | 92425.786 | 99.36 |
|
||
| ^3B1 | 3 | 0.4953230 | 13.47842 | 108710.822 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3792499 | 10.31991 | 83235.729 | 96.97 |
|
||
| ^1B2 | 2 | 0.4546654 | 12.37207 | 99787.510 | 97.38 |
|
||
| ^1B2 | 3 | 0.5093205 | 13.85932 | 111782.925 | 97.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3692983 | 10.04912 | 81051.614 | 99.11 |
|
||
| ^3B2 | 2 | 0.4211229 | 11.45934 | 92425.786 | 99.36 |
|
||
| ^3B2 | 3 | 0.4953230 | 13.47842 | 108710.822 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5248564 | 14.28207 | 115192.663 | 97.17 |
|
||
| ^1A2 | 2 | 0.5284647 | 14.38026 | 115984.597 | 97.31 |
|
||
| ^1A2 | 3 | 0.5820718 | 15.83898 | 127749.994 | 97.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5129311 | 13.95757 | 112575.372 | 99.25 |
|
||
| ^3A2 | 2 | 0.5296572 | 14.41271 | 116246.321 | 99.13 |
|
||
| ^3A2 | 3 | 0.5544135 | 15.08636 | 121679.694 | 99.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.3922242297
|
||
2 ^1A1 -459.3499388080
|
||
3 ^1A1 -459.3444307249
|
||
1 ^3A1 -459.4252433267
|
||
2 ^3A1 -459.4041494769
|
||
3 ^3A1 -459.3951619629
|
||
1 ^1B1 -459.5378306858
|
||
2 ^1B1 -459.4624152210
|
||
3 ^1B1 -459.4077600880
|
||
1 ^3B1 -459.5477822475
|
||
2 ^3B1 -459.4959577041
|
||
3 ^3B1 -459.4217576222
|
||
1 ^1B2 -459.5378306858
|
||
2 ^1B2 -459.4624152210
|
||
3 ^1B2 -459.4077600880
|
||
1 ^3B2 -459.5477822475
|
||
2 ^3B2 -459.4959577041
|
||
3 ^3B2 -459.4217576222
|
||
1 ^1A2 -459.3922241811
|
||
2 ^1A2 -459.3886158619
|
||
3 ^1A2 -459.3350087667
|
||
1 ^3A2 -459.4041494364
|
||
2 ^3A2 -459.3874233597
|
||
3 ^3A2 -459.3626670921
|
||
|
||
|
||
Total SCF energy: -459.5535996759
|
||
Total RSTAR energy: -459.9170805755
|
||
Total CCSD energy: -459.9305150398
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5219773 | 14.20372 | 114560.767 | 96.86 |
|
||
| ^1A1 | 2 | 0.5641018 | 15.34999 | 123806.028 | 95.16 |
|
||
| ^1A1 | 3 | 0.5687637 | 15.47685 | 124829.195 | 95.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4905113 | 13.34749 | 107654.784 | 99.29 |
|
||
| ^3A1 | 2 | 0.5109353 | 13.90326 | 112137.345 | 99.07 |
|
||
| ^3A1 | 3 | 0.5186803 | 14.11401 | 113837.177 | 99.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3785382 | 10.30055 | 83079.529 | 96.36 |
|
||
| ^1B1 | 2 | 0.4514928 | 12.28574 | 99091.222 | 96.46 |
|
||
| ^1B1 | 3 | 0.5063385 | 13.77817 | 111128.463 | 96.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3683148 | 10.02236 | 80835.754 | 98.98 |
|
||
| ^3B1 | 2 | 0.4183833 | 11.38479 | 91824.520 | 99.18 |
|
||
| ^3B1 | 3 | 0.4931780 | 13.42006 | 108240.058 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3785382 | 10.30055 | 83079.529 | 96.36 |
|
||
| ^1B2 | 2 | 0.4514928 | 12.28574 | 99091.222 | 96.46 |
|
||
| ^1B2 | 3 | 0.5063385 | 13.77817 | 111128.463 | 96.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3683148 | 10.02236 | 80835.754 | 98.98 |
|
||
| ^3B2 | 2 | 0.4183833 | 11.38479 | 91824.520 | 99.18 |
|
||
| ^3B2 | 3 | 0.4931780 | 13.42006 | 108240.058 | 98.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5219772 | 14.20372 | 114560.763 | 96.24 |
|
||
| ^1A2 | 2 | 0.5256157 | 14.30273 | 115359.301 | 96.44 |
|
||
| ^1A2 | 3 | 0.5759831 | 15.67330 | 126413.687 | 96.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5109354 | 13.90326 | 112137.351 | 99.07 |
|
||
| ^3A2 | 2 | 0.5262714 | 14.32057 | 115503.213 | 98.90 |
|
||
| ^3A2 | 3 | 0.5503349 | 14.97537 | 120784.542 | 99.24 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.4085377719
|
||
2 ^1A1 -459.3664132654
|
||
3 ^1A1 -459.3617513707
|
||
1 ^3A1 -459.4400037482
|
||
2 ^3A1 -459.4195796967
|
||
3 ^3A1 -459.4118346914
|
||
1 ^1B1 -459.5519768511
|
||
2 ^1B1 -459.4790222098
|
||
3 ^1B1 -459.4241765031
|
||
1 ^3B1 -459.5622002428
|
||
2 ^3B1 -459.5121317380
|
||
3 ^3B1 -459.4373370414
|
||
1 ^1B2 -459.5519768511
|
||
2 ^1B2 -459.4790222098
|
||
3 ^1B2 -459.4241765031
|
||
1 ^3B2 -459.5622002428
|
||
2 ^3B2 -459.5121317380
|
||
3 ^3B2 -459.4373370414
|
||
1 ^1A2 -459.4085377935
|
||
2 ^1A2 -459.4048993870
|
||
3 ^1A2 -459.3545318954
|
||
1 ^3A2 -459.4195796697
|
||
2 ^3A2 -459.4042436749
|
||
3 ^3A2 -459.3801801689
|
||
|
||
|
||
Total SCF energy: -459.5535996759
|
||
Total RSTAR energy: -459.9305150398
|
||
Total CC3 energy: -459.9410156301
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.5197538 | 14.14322 | 114072.772 | 96.28 |
|
||
| ^1A1 | 2 | 0.5605418 | 15.25312 | 123024.700 | 93.73 |
|
||
| ^1A1 | 3 | 0.5646089 | 15.36379 | 123917.329 | 93.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.4897160 | 13.32585 | 107480.229 | 99.16 |
|
||
| ^3A1 | 2 | 0.5092329 | 13.85693 | 111763.707 | 98.88 |
|
||
| ^3A1 | 3 | 0.5184147 | 14.10678 | 113778.865 | 99.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3760519 | 10.23289 | 82533.861 | 95.57 |
|
||
| ^1B1 | 2 | 0.4496406 | 12.23534 | 98684.702 | 95.86 |
|
||
| ^1B1 | 3 | 0.5040574 | 13.71610 | 110627.802 | 95.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.3664464 | 9.97151 | 80425.697 | 98.75 |
|
||
| ^3B1 | 2 | 0.4176396 | 11.36455 | 91661.291 | 99.04 |
|
||
| ^3B1 | 3 | 0.4912825 | 13.36848 | 107824.034 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3760519 | 10.23289 | 82533.861 | 95.57 |
|
||
| ^1B2 | 2 | 0.4496406 | 12.23534 | 98684.702 | 95.86 |
|
||
| ^1B2 | 3 | 0.5040574 | 13.71610 | 110627.802 | 95.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.3664464 | 9.97151 | 80425.697 | 98.75 |
|
||
| ^3B2 | 2 | 0.4176396 | 11.36455 | 91661.291 | 99.04 |
|
||
| ^3B2 | 3 | 0.4912825 | 13.36848 | 107824.034 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5197522 | 14.14318 | 114072.427 | 95.50 |
|
||
| ^1A2 | 2 | 0.5234272 | 14.24318 | 114878.987 | 95.68 |
|
||
| ^1A2 | 3 | 0.5750086 | 15.64678 | 126199.793 | 95.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5092263 | 13.85675 | 111762.244 | 98.88 |
|
||
| ^3A2 | 2 | 0.5243857 | 14.26926 | 115089.362 | 98.66 |
|
||
| ^3A2 | 3 | 0.5501276 | 14.96973 | 120739.051 | 99.13 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.4212618335
|
||
2 ^1A1 -459.3804738470
|
||
3 ^1A1 -459.3764067320
|
||
1 ^3A1 -459.4512996671
|
||
2 ^3A1 -459.4317827058
|
||
3 ^3A1 -459.4226009709
|
||
1 ^1B1 -459.5649636880
|
||
2 ^1B1 -459.4913750393
|
||
3 ^1B1 -459.4369582733
|
||
1 ^3B1 -459.5745691882
|
||
2 ^3B1 -459.5233760547
|
||
3 ^3B1 -459.4497331786
|
||
1 ^1B2 -459.5649636880
|
||
2 ^1B2 -459.4913750393
|
||
3 ^1B2 -459.4369582733
|
||
1 ^3B2 -459.5745691882
|
||
2 ^3B2 -459.5233760547
|
||
3 ^3B2 -459.4497331786
|
||
1 ^1A2 -459.4212634066
|
||
2 ^1A2 -459.4175884486
|
||
3 ^1A2 -459.3660070574
|
||
1 ^3A2 -459.4317893713
|
||
2 ^3A2 -459.4166299099
|
||
3 ^3A2 -459.3908880284
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 39456.053 10783.874
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:05:19 2020
|
||
Host name : nazare074.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 10 hours 57 minutes 40 seconds
|
||
Total wall time used in DALTON: 2 hours 59 minutes 45 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 22:05:19 2020
|
||
Host name : nazare074.cluster
|