8150 lines
325 KiB
Plaintext
8150 lines
325 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
|
||
|
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See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
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||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
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||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
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||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Thu Jan 16 08:21:58 2020
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Host name : nazare094.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
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||
|
||
|
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Compilation information
|
||
-----------------------
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||
|
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Who compiled | blondel-a
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Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
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
|
||
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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||
|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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.DIPLEN
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.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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**END OF DALTON INPUT
|
||
|
||
|
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Content of the .mol file
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||
----------------------------
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||
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BASIS
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||
cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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AtomTypes=2 Charge=0 Cartesian
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||
Charge=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 3.300
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||
|
||
|
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*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
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Overall default print level: 0
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Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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||
****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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|
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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-pVDZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
|
||
--------------------------------------
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||
|
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Symmetry test threshold: 5.00E-06
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|
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@ The molecule is centered at center of mass and rotated
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@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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17 : 0.00000000 0.00000000 0.09244385 Isotope 1
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||
1 : 0.00000000 0.00000000 -3.20755615 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
||
|
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SYMGRP: Point group information
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||
-------------------------------
|
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|
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@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
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||
|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
|
||
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
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||
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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 49 24
|
||
----------------------------------------------------------------------
|
||
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 -3.2075561535
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0924438465
|
||
|
||
|
||
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 : 1.746285 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.987278 0.000000 1.000000 0.000000
|
||
IC 2.987278 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 169177.11 MHz ( 5.643141 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 5.151515151515 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 13 5 5 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H pz 5
|
||
4 Cl s 6
|
||
5 Cl s 7
|
||
6 Cl s 8
|
||
7 Cl s 9
|
||
8 Cl pz 12
|
||
9 Cl pz 15
|
||
10 Cl pz 18
|
||
11 Cl dxx 19
|
||
12 Cl dyy 22
|
||
13 Cl dzz 24
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
14 H px 3
|
||
15 Cl px 10
|
||
16 Cl px 13
|
||
17 Cl px 16
|
||
18 Cl dxz 21
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
19 H py 4
|
||
20 Cl py 11
|
||
21 Cl py 14
|
||
22 Cl py 17
|
||
23 Cl dyz 23
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
24 Cl dxy 20
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.63601076 -4.15832431 -13.87067687
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
||
HERMIT - Megabytes written: 0.131
|
||
|
||
Total CPU time used in HERMIT: 0.07 seconds
|
||
Total wall time used in HERMIT: 0.04 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
|
||
-104.884257 -10.683723 -8.072319 -2.407274 -0.661603
|
||
-0.333481 -0.222224 -0.189731 -0.021535
|
||
|
||
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) : Thu Jan 16 08:21:58 2020
|
||
Host name : nazare094.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 24 | 13 5 5 1
|
||
@ Number of basis functions 24 | 13 5 5 1
|
||
|
||
** 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 )
|
||
@ 1 -459.965949559 9.63D-01 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.003959
|
||
@ MULPOP H 0.03; Cl -0.03;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.016524104 2.01D-01 -5.06D-02 5 2 2 0
|
||
Virial theorem: -V/T = 2.000256
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.019915080 5.78D-02 -3.39D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.001136
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.020266779 1.22D-02 -3.52D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000896
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.020294405 2.84D-03 -2.76D-05 5 2 2 0
|
||
Virial theorem: -V/T = 2.000913
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.020295744 6.00D-04 -1.34D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000920
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.020295784 4.65D-05 -4.08D-08 5 2 2 0
|
||
Virial theorem: -V/T = 2.000922
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.020295785 8.40D-06 -2.61D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000922
|
||
@ MULPOP H 0.23; Cl -0.23;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.020295785 8.04D-07 -7.62D-12 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -460.020295784691 8.04D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.86130722 -10.57711050 -8.04537749 -1.06199459 -0.52759433
|
||
0.02195166 0.54932489 0.72423309 0.82064826 0.98823671
|
||
1.04101035 1.93548230 3.14194606
|
||
|
||
2 B1 -8.04202063 -0.46325724 0.75201144 0.94400180 1.50287838
|
||
|
||
|
||
3 B2 -8.04202063 -0.46325724 0.75201144 0.94400180 1.50287838
|
||
|
||
|
||
4 A2 0.98823671
|
||
|
||
E(LUMO) : 0.02195166 au (symmetry 1)
|
||
- E(HOMO) : -0.46325724 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.48520889 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.024 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.020295784691
|
||
@ Nuclear repulsion: 5.151515151515
|
||
@ Electronic energy: -465.171810936206
|
||
|
||
@ Final gradient norm: 0.000000804425
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:21:58 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 16Jan20 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 -0.0000 -0.0003 -0.0002 0.1297 0.5587 0.5609 2.0184
|
||
2 H :s -0.0000 -0.0004 0.0003 -0.0419 -0.0668 0.5957 -2.3787
|
||
3 H :pz 0.0000 -0.0000 -0.0001 0.0130 0.0335 -0.0118 0.0520
|
||
4 Cl :s 1.0000 0.0000 0.0000 -0.0010 -0.0003 0.0062 -0.0005
|
||
5 Cl :s 0.0001 -1.0012 0.0041 -0.0080 -0.0079 0.0324 -0.0073
|
||
6 Cl :s 0.0008 -0.0082 -0.0021 0.9572 -0.1911 -0.1526 0.0054
|
||
7 Cl :s 0.0002 -0.0018 0.0006 0.0164 -0.0388 -0.3088 0.2503
|
||
8 Cl :pz -0.0000 0.0045 1.0001 0.0017 0.0053 -0.0078 0.0139
|
||
9 Cl :pz 0.0000 0.0008 0.0002 -0.0170 -0.7224 0.5723 0.2793
|
||
10 Cl :pz -0.0000 -0.0009 -0.0011 -0.0011 0.0165 0.3255 -0.3689
|
||
11 Cl :dxx -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0023 -0.0602
|
||
12 Cl :dyy -0.0003 0.0027 0.0004 -0.0015 -0.0098 -0.0023 -0.0602
|
||
13 Cl :dzz -0.0003 0.0027 0.0002 0.0049 0.0336 0.0330 0.1617
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s -0.1649 -0.2080 0.0000 0.9456 0.1879 -0.0154
|
||
2 H :s 0.2372 0.8553 -0.0000 -0.5436 0.4836 0.2318
|
||
3 H :pz -0.0987 0.1825 0.0000 -0.2760 1.1121 -0.0477
|
||
4 Cl :s 0.1326 0.1259 -0.0000 0.0487 0.0627 -0.0073
|
||
5 Cl :s 0.8554 0.8086 -0.0000 0.3238 0.3842 -0.6657
|
||
6 Cl :s 2.0790 1.8486 -0.0000 0.8052 0.6419 -3.7449
|
||
7 Cl :s -3.0136 -2.9752 0.0000 -1.0836 -1.5338 -0.1457
|
||
8 Cl :pz 0.1185 -0.1394 0.0000 -0.1040 -0.0352 -0.0141
|
||
9 Cl :pz 1.1145 -1.2184 0.0000 -0.9458 -0.0327 -0.0990
|
||
10 Cl :pz -1.2628 1.6998 0.0000 1.1269 0.6416 0.1968
|
||
11 Cl :dxx 0.1979 0.0358 -0.5000 0.2511 0.2766 1.0385
|
||
12 Cl :dyy 0.1979 0.0358 0.5000 0.2511 0.2766 1.0385
|
||
13 Cl :dzz 0.1202 0.4082 0.0000 -0.3633 -0.2535 1.0227
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px -0.0001 0.0116 0.0750 -0.2376 0.9815
|
||
2 Cl :px 0.9999 -0.0005 -0.1898 -0.0176 0.0316
|
||
3 Cl :px -0.0031 0.9738 -1.7988 -0.1396 0.2194
|
||
4 Cl :px 0.0011 0.0288 2.0412 0.1940 -0.3513
|
||
5 Cl :dxz -0.0002 -0.0079 -0.0451 0.9513 0.3146
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py -0.0001 0.0116 0.0750 -0.2376 0.9815
|
||
2 Cl :py 0.9999 -0.0005 -0.1898 -0.0176 0.0316
|
||
3 Cl :py -0.0031 0.9738 -1.7988 -0.1396 0.2194
|
||
4 Cl :py 0.0011 0.0288 2.0412 0.1940 -0.3513
|
||
5 Cl :dyz -0.0002 -0.0079 -0.0451 0.9513 0.3146
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:21:58 2020
|
||
Host name : nazare094.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 : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.1825944939288888
|
||
Iter. 1: Coupled cluster CC2 energy : -460.1825768017077962
|
||
Iter. 2: Coupled cluster CC2 energy : -460.1835568954562632
|
||
Iter. 3: Coupled cluster CC2 energy : -460.1837063684795339
|
||
Iter. 4: Coupled cluster CC2 energy : -460.1836951714449810
|
||
Iter. 5: Coupled cluster CC2 energy : -460.1836953046155827
|
||
Iter. 6: Coupled cluster CC2 energy : -460.1836956653857555
|
||
Iter. 7: Coupled cluster CC2 energy : -460.1836956585522671
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.183695658552
|
||
Final 2-norm of the CC vector function: 2.76582716D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0202957847
|
||
|
||
Total MP2 energy: -460.1825944939
|
||
|
||
Total CC2 energy: -460.1836956586
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3562049708 9.6928303182
|
||
2 0.6799306701 18.5018547002
|
||
3 0.7967529365 21.6807502753
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.827490687741829
|
||
@@ 1 2 -459.503764988452929
|
||
@@ 1 3 -459.386942722061917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6158 %
|
||
|
||
Double Excitation Contribution : 2.3842 %
|
||
|
||
||T1||/||T2|| : 6.3987
|
||
|
||
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 | 33 | | 0.977157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.039404 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.070501 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.044779 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | -0.034265 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | -0.034265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197601
|
||
|
||
Printed all double excitations greater than 0.030882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5019 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9440 %
|
||
|
||
Double Excitation Contribution : 11.0560 %
|
||
|
||
||T1||/||T2|| : 2.8363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.920560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.176808 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.118641 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | -0.066830 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | 0.066830 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | 0.066830 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | 0.066830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
Printed all single excitations greater than 0.188620
|
||
|
||
Printed all double excitations greater than 0.066501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6808 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5342 %
|
||
|
||
Double Excitation Contribution : 5.4658 %
|
||
|
||
||T1||/||T2|| : 4.1588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | -0.952461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.177747 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | 0.059697 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
Printed all single excitations greater than 0.194457
|
||
|
||
Printed all double excitations greater than 0.046758
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1632254746 4.4415911034
|
||
2 0.6277763582 17.0826636804
|
||
3 0.7129369209 19.4000004720
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.020470183908969
|
||
@@ 1 2 -459.555919300370761
|
||
@@ 1 3 -459.470758737656581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6554 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0865 % / 0.2581 %
|
||
|
||
||T1||/||T2|| : 17.0053
|
||
|
||
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 | 33 | | 0.981011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.015607 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.012829 |
|
||
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.011831 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016129 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.014861 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.014861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.199655
|
||
|
||
|
||
Printed all double excitations greater than 0.011741
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.0827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6013 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1032 % / 1.2955 %
|
||
|
||
||T1||/||T2|| : 8.3960
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.933401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.047465 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.024290 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.024290 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.029417 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.029417 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.029417 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.029417 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9371
|
||
|
||
|
||
Printed all single excitations greater than 0.198596
|
||
|
||
|
||
Printed all double excitations greater than 0.023654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4000 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1312 % / 0.4352 %
|
||
|
||
||T1||/||T2|| : 13.2490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.979167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (+) 586 | -0.016184 |
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.019142 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.031900 |
|
||
| 1 1 1 1 | 3 2 5 5 | 35 34 | (-) 629 | -0.015131 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | -0.015173 |
|
||
| 2 1 2 1 | 1 2 2 5 | 44 34 | (-) 980 | -0.015553 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | -0.015173 |
|
||
| 3 1 3 1 | 1 2 2 5 | 50 34 | (-) 1259 | -0.015553 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.199433
|
||
|
||
|
||
Printed all double excitations greater than 0.015053
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1611079405 4.3839700681
|
||
2 0.6756089952 18.3842559446
|
||
3 0.8224200077 22.3791868107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.022587718057309
|
||
@@ 2 2 -459.508086663332449
|
||
@@ 2 3 -459.361275650880032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4959 %
|
||
|
||
Double Excitation Contribution : 4.5041 %
|
||
|
||
||T1||/||T2|| : 4.6046
|
||
|
||
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 | 24 | | 0.971307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.152908 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.046975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195444
|
||
|
||
Printed all double excitations greater than 0.042446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1622 %
|
||
|
||
Double Excitation Contribution : 6.8378 %
|
||
|
||
||T1||/||T2|| : 3.6911
|
||
|
||
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 | 25 | | 0.957358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | -0.060672 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.194758 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.072448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.193041
|
||
|
||
Printed all double excitations greater than 0.052298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5645 %
|
||
|
||
Double Excitation Contribution : 2.4355 %
|
||
|
||
||T1||/||T2|| : 6.3293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.979867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.056587 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.032128 |
|
||
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | -0.035935 |
|
||
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.034910 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | -0.035204 |
|
||
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.034910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197550
|
||
|
||
Printed all double excitations greater than 0.031212
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1406745817 3.8279500920
|
||
2 0.6682131887 18.1830058108
|
||
3 0.7841216837 21.3370364026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.043021076822242
|
||
@@ 2 2 -459.515482469893584
|
||
@@ 2 3 -459.399573974849545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1620 % / 0.8745 %
|
||
|
||
||T1||/||T2|| : 9.7715
|
||
|
||
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 | 24 | | 0.986503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.063497 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.022674 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | 0.022266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6842 % / 1.5518 %
|
||
|
||
||T1||/||T2|| : 6.6123
|
||
|
||
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 | 25 | | 0.969382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.070576 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.094561 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.033668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.197751
|
||
|
||
|
||
Printed all double excitations greater than 0.029907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1752 % / 0.5680 %
|
||
|
||
||T1||/||T2|| : 11.5569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.972972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.036678 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.021439 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.017859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.199255
|
||
|
||
|
||
Printed all double excitations greater than 0.017241
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1611079405 4.3839700681
|
||
2 0.6756089952 18.3842559446
|
||
3 0.8224200077 22.3791868107
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.022587718057309
|
||
@@ 3 2 -459.508086663332449
|
||
@@ 3 3 -459.361275650880032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4959 %
|
||
|
||
Double Excitation Contribution : 4.5041 %
|
||
|
||
||T1||/||T2|| : 4.6046
|
||
|
||
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 | 26 | | 0.971307 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.152908 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.046975 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
Printed all single excitations greater than 0.195444
|
||
|
||
Printed all double excitations greater than 0.042446
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1622 %
|
||
|
||
Double Excitation Contribution : 6.8378 %
|
||
|
||
||T1||/||T2|| : 3.6911
|
||
|
||
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 | 27 | | 0.957358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | -0.060672 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.194758 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.072448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9815
|
||
|
||
Printed all single excitations greater than 0.193041
|
||
|
||
Printed all double excitations greater than 0.052298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5645 %
|
||
|
||
Double Excitation Contribution : 2.4355 %
|
||
|
||
||T1||/||T2|| : 6.3293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.979867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.034910 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.056587 |
|
||
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | -0.035935 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | -0.035204 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.032128 |
|
||
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.034910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.197550
|
||
|
||
Printed all double excitations greater than 0.031212
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1406745817 3.8279500920
|
||
2 0.6682131887 18.1830058108
|
||
3 0.7841216837 21.3370364026
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.043021076822242
|
||
@@ 3 2 -459.515482469893584
|
||
@@ 3 3 -459.399573974849545
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1620 % / 0.8745 %
|
||
|
||
||T1||/||T2|| : 9.7715
|
||
|
||
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 | 26 | | 0.986503 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.063497 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.022674 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | 0.022266 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020361
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6842 % / 1.5518 %
|
||
|
||
||T1||/||T2|| : 6.6123
|
||
|
||
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 | 27 | | 0.969382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.070576 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.094561 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.033668 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
|
||
Printed all single excitations greater than 0.197751
|
||
|
||
|
||
Printed all double excitations greater than 0.029907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.3370 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2568 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1752 % / 0.5680 %
|
||
|
||
||T1||/||T2|| : 11.5569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.972972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.036678 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.021439 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.017859 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.199255
|
||
|
||
|
||
Printed all double excitations greater than 0.017241
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.866
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8491667118 23.1070016522
|
||
2 0.8499815910 23.1291756450
|
||
3 0.9632647987 26.2117685327
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.334528946783621
|
||
@@ 4 2 -459.333714067518883
|
||
@@ 4 3 -459.220430859877808
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4428 %
|
||
|
||
Double Excitation Contribution : 1.5572 %
|
||
|
||
||T1||/||T2|| : 7.9511
|
||
|
||
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 | 15 | | -0.701478 |
|
||
| 3 2 | 1 2 | 9 | | 0.701478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031497 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.031497 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.031497 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.031497 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9940
|
||
|
||
Printed all single excitations greater than 0.198437
|
||
|
||
Printed all double excitations greater than 0.024957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1417 %
|
||
|
||
Double Excitation Contribution : 1.8583 %
|
||
|
||
||T1||/||T2|| : 7.2673
|
||
|
||
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 | 15 | | 0.700443 |
|
||
| 3 2 | 1 2 | 9 | | 0.700443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.031453 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.031453 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.057620 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.198133
|
||
|
||
Printed all double excitations greater than 0.027264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2118 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 28.5397 %
|
||
|
||
Double Excitation Contribution : 71.4603 %
|
||
|
||
||T1||/||T2|| : 0.6320
|
||
|
||
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 | 16 | | 0.376103 |
|
||
| 3 2 | 2 2 | 10 | | 0.376103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.842662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9965
|
||
|
||
Printed all single excitations greater than 0.106845
|
||
|
||
Printed all double excitations greater than 0.169068
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8111817617 22.0733785814
|
||
2 0.8521007296 23.1868403397
|
||
3 0.9306640811 25.3246578814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.372513896864689
|
||
@@ 4 2 -459.331594928917809
|
||
@@ 4 3 -459.253031577445313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0981 % / 0.3004 %
|
||
|
||
||T1||/||T2|| : 15.8089
|
||
|
||
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 | 15 | | 0.704288 |
|
||
| 3 2 | 1 2 | 9 | | 0.704288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014658 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014658 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (+) 983 | 0.012894 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
|
||
Printed all single excitations greater than 0.199601
|
||
|
||
|
||
Printed all double excitations greater than 0.012626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1868 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0918 % / 0.4475 %
|
||
|
||
||T1||/||T2|| : 13.5808
|
||
|
||
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 | 15 | | 0.705121 |
|
||
| 3 2 | 1 2 | 9 | | -0.705121 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.029420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
|
||
Printed all single excitations greater than 0.199460
|
||
|
||
|
||
Printed all double excitations greater than 0.014687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.3247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0878 % / 0.3623 %
|
||
|
||
||T1||/||T2|| : 14.8724
|
||
|
||
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 | 16 | | 0.699469 |
|
||
| 3 2 | 2 2 | 10 | | 0.699469 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015743 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.015450 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015743 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.015450 |
|
||
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.017899 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (+) 981 | -0.016062 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.017899 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.199549
|
||
|
||
|
||
Printed all double excitations greater than 0.013417
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.1836956585522671
|
||
Iter. 1: Coupled cluster CCSD energy : -460.1964239072277110
|
||
Iter. 2: Coupled cluster CCSD energy : -460.2015793723666093
|
||
Iter. 3: Coupled cluster CCSD energy : -460.2019466522841071
|
||
Iter. 4: Coupled cluster CCSD energy : -460.2019489022228527
|
||
Iter. 5: Coupled cluster CCSD energy : -460.2019281752403685
|
||
Iter. 6: Coupled cluster CCSD energy : -460.2019324606736745
|
||
Iter. 7: Coupled cluster CCSD energy : -460.2019319585052699
|
||
Iter. 8: Coupled cluster CCSD energy : -460.2019320191448628
|
||
Iter. 9: Coupled cluster CCSD energy : -460.2019320298248317
|
||
Iter. 10: Coupled cluster CCSD energy : -460.2019320444442769
|
||
Iter. 11: Coupled cluster CCSD energy : -460.2019320449866768
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.201932044987
|
||
Final 2-norm of the CC vector function: 2.04342012D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0202957847
|
||
|
||
Total RSTAR energy: -460.1836956586
|
||
|
||
Total CCSD energy: -460.2019320450
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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 0.3547778214 9.6539956086
|
||
2 0.5699542951 15.5092453058
|
||
3 0.6563362142 17.8598168960
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.847154223539064
|
||
@@ 1 2 -459.631977749896066
|
||
@@ 1 3 -459.545595830768548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.6540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3724 %
|
||
|
||
Double Excitation Contribution : 5.6276 %
|
||
|
||
||T1||/||T2|| : 4.0951
|
||
|
||
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 | 33 | | 0.958536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.050948 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.164341 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.056705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.194291
|
||
|
||
Printed all double excitations greater than 0.047445
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 51.3753 %
|
||
|
||
Double Excitation Contribution : 48.6247 %
|
||
|
||
||T1||/||T2|| : 1.0279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.668450 |
|
||
| 1 1 | 1 5 | 33 | | 0.162197 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.156641 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.455262 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.161382 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.258953 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.258953 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
Printed all single excitations greater than 0.143353
|
||
|
||
Printed all double excitations greater than 0.139463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.1681 %
|
||
|
||
Double Excitation Contribution : 84.8319 %
|
||
|
||
||T1||/||T2|| : 0.4229
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | -0.225100 |
|
||
| 1 1 | 1 5 | 33 | | 0.166252 |
|
||
| 1 1 | 2 5 | 34 | | -0.200236 |
|
||
| 1 1 | 6 5 | 38 | | -0.145531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.596084 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.401019 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.401019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9036
|
||
|
||
Printed all single excitations greater than 0.077893
|
||
|
||
Printed all double excitations greater than 0.184208
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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 0.1668151701 4.5392716857
|
||
2 0.5926758837 16.1275311840
|
||
3 0.7126677049 19.3926747330
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.035116874885773
|
||
@@ 1 2 -459.609256161264113
|
||
@@ 1 3 -459.489264340050966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5393 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5328 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0883 % / 0.3789 %
|
||
|
||
||T1||/||T2|| : 14.5964
|
||
|
||
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 | 33 | | 0.980355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.018120 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.016490 |
|
||
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.014645 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.015863 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018321 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
|
||
Printed all single excitations greater than 0.199532
|
||
|
||
|
||
Printed all double excitations greater than 0.013670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6882 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1021 % / 4.2097 %
|
||
|
||
||T1||/||T2|| : 4.7109
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.935535 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.107573 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.051251 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.051531 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.051531 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.051251 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.051531 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.051531 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
|
||
Printed all single excitations greater than 0.195641
|
||
|
||
|
||
Printed all double excitations greater than 0.041530
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3927 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1205 % / 1.0269 %
|
||
|
||
||T1||/||T2|| : 9.2818
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.975154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.065961 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.022790 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021423
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.1504900924 4.0950437249
|
||
2 0.5847014089 15.9105346866
|
||
3 0.6777008267 18.4411775760
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.051441952555820
|
||
@@ 2 2 -459.617230636051204
|
||
@@ 2 3 -459.524231218239493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9612 %
|
||
|
||
Double Excitation Contribution : 11.0388 %
|
||
|
||
||T1||/||T2|| : 2.8388
|
||
|
||
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 | 24 | | 0.936597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.278405 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.069126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.188638
|
||
|
||
Printed all double excitations greater than 0.066449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.0980 %
|
||
|
||
Double Excitation Contribution : 87.9020 %
|
||
|
||
||T1||/||T2|| : 0.3710
|
||
|
||
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 | 24 | | 0.279443 |
|
||
| 1 2 | 2 2 | 25 | | -0.162313 |
|
||
| 1 2 | 6 2 | 29 | | -0.119287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.892052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.069564
|
||
|
||
Printed all double excitations greater than 0.187512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1182 %
|
||
|
||
Double Excitation Contribution : 15.8818 %
|
||
|
||
||T1||/||T2|| : 2.3014
|
||
|
||
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 | 25 | | 0.910102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.271802 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.100671 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.183038 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.097039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.183432
|
||
|
||
Printed all double excitations greater than 0.079704
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.1353505693 3.6830763437
|
||
2 0.5338890939 14.5278612606
|
||
3 0.6698488189 18.2275135744
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.066581475707437
|
||
@@ 2 2 -459.668042951050325
|
||
@@ 2 3 -459.532083226059285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6385 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1091 % / 2.2523 %
|
||
|
||
||T1||/||T2|| : 6.4301
|
||
|
||
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 | 24 | | 0.979289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.123053 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.035373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.197624
|
||
|
||
|
||
Printed all double excitations greater than 0.030734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.3510 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5498 % / 73.0992 %
|
||
|
||
||T1||/||T2|| : 0.5828
|
||
|
||
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 | 24 | | 0.401310 |
|
||
| 1 2 | 2 2 | 25 | | -0.177640 |
|
||
| 1 2 | 6 2 | 29 | | -0.228481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.816731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.100700
|
||
|
||
|
||
Printed all double excitations greater than 0.172799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2452 % / 3.1485 %
|
||
|
||
||T1||/||T2|| : 5.3354
|
||
|
||
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 | 25 | | 0.960776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.099996 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.106258 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.042692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.196577
|
||
|
||
|
||
Printed all double excitations greater than 0.036844
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.1504900924 4.0950437249
|
||
2 0.5847014089 15.9105346866
|
||
3 0.6777008267 18.4411775760
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.051441952555820
|
||
@@ 3 2 -459.617230636051261
|
||
@@ 3 3 -459.524231218239493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0950 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.9612 %
|
||
|
||
Double Excitation Contribution : 11.0388 %
|
||
|
||
||T1||/||T2|| : 2.8388
|
||
|
||
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 | 26 | | 0.936597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.278405 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.069126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.188638
|
||
|
||
Printed all double excitations greater than 0.066449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 12.0980 %
|
||
|
||
Double Excitation Contribution : 87.9020 %
|
||
|
||
||T1||/||T2|| : 0.3710
|
||
|
||
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 | 26 | | 0.279443 |
|
||
| 1 3 | 2 2 | 27 | | -0.162313 |
|
||
| 1 3 | 6 2 | 31 | | -0.119287 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.892052 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9563
|
||
|
||
Printed all single excitations greater than 0.069564
|
||
|
||
Printed all double excitations greater than 0.187512
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4412 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.1182 %
|
||
|
||
Double Excitation Contribution : 15.8818 %
|
||
|
||
||T1||/||T2|| : 2.3014
|
||
|
||
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 | 27 | | 0.910102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.271802 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.100671 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.183038 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.097039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
Printed all single excitations greater than 0.183432
|
||
|
||
Printed all double excitations greater than 0.079704
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.1353505693 3.6830763437
|
||
2 0.5338890939 14.5278612606
|
||
3 0.6698488189 18.2275135744
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.066581475707437
|
||
@@ 3 2 -459.668042951050325
|
||
@@ 3 3 -459.532083226059285
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6385 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1091 % / 2.2523 %
|
||
|
||
||T1||/||T2|| : 6.4301
|
||
|
||
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 | 26 | | 0.979289 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.123053 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.035373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9876
|
||
|
||
|
||
Printed all single excitations greater than 0.197624
|
||
|
||
|
||
Printed all double excitations greater than 0.030734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 25.3510 %
|
||
|
||
Double Excitation Contribution (+/-): 1.5498 % / 73.0992 %
|
||
|
||
||T1||/||T2|| : 0.5828
|
||
|
||
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 | 26 | | 0.401310 |
|
||
| 1 3 | 2 2 | 27 | | -0.177640 |
|
||
| 1 3 | 6 2 | 31 | | -0.228481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.816731 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9549
|
||
|
||
|
||
Printed all single excitations greater than 0.100700
|
||
|
||
|
||
Printed all double excitations greater than 0.172799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2275 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6063 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2452 % / 3.1485 %
|
||
|
||
||T1||/||T2|| : 5.3354
|
||
|
||
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 | 27 | | 0.960776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.099996 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.106258 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.042692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.196577
|
||
|
||
|
||
Printed all double excitations greater than 0.036844
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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 0.6176812564 16.8079619859
|
||
2 0.8408155231 22.8797542487
|
||
3 0.8439991294 22.9663845825
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.584250788635927
|
||
@@ 4 2 -459.361116521888448
|
||
@@ 4 3 -459.357932915605829
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3155 %
|
||
|
||
Double Excitation Contribution : 99.6845 %
|
||
|
||
||T1||/||T2|| : 0.0563
|
||
|
||
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 | 15 | | 0.031282 |
|
||
| 2 3 | 2 2 | 16 | | 0.024415 |
|
||
| 3 2 | 1 2 | 9 | | 0.031282 |
|
||
| 3 2 | 2 2 | 10 | | 0.024415 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.957381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9590
|
||
|
||
Printed all single excitations greater than 0.011235
|
||
|
||
Printed all double excitations greater than 0.199684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8798 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6567 %
|
||
|
||
Double Excitation Contribution : 3.3433 %
|
||
|
||
||T1||/||T2|| : 5.3768
|
||
|
||
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 | 15 | | -0.695181 |
|
||
| 3 2 | 1 2 | 9 | | 0.695181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.039716 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.039716 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.039716 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.039716 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
Printed all single excitations greater than 0.196628
|
||
|
||
Printed all double excitations greater than 0.036570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9664 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6929 %
|
||
|
||
Double Excitation Contribution : 3.3071 %
|
||
|
||
||T1||/||T2|| : 5.4072
|
||
|
||
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 | 15 | | 0.695215 |
|
||
| 3 2 | 1 2 | 9 | | 0.695215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038022 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038022 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.037234 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.036389 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.036389 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
Printed all single excitations greater than 0.196665
|
||
|
||
Printed all double excitations greater than 0.036371
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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 0.5620284655 15.2935725118
|
||
2 0.8056075127 21.9216955493
|
||
3 0.8435038837 22.9529082621
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.639903579482052
|
||
@@ 4 2 -459.396324532332358
|
||
@@ 4 3 -459.358428161281950
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2355 % / 98.8431 %
|
||
|
||
||T1||/||T2|| : 0.0964
|
||
|
||
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 | 15 | | -0.053574 |
|
||
| 2 3 | 2 2 | 16 | | -0.041676 |
|
||
| 3 2 | 1 2 | 9 | | 0.053574 |
|
||
| 3 2 | 2 2 | 10 | | 0.041676 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.952948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9578
|
||
|
||
|
||
Printed all single excitations greater than 0.019198
|
||
|
||
|
||
Printed all double excitations greater than 0.199076
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2355 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0997 % / 0.6648 %
|
||
|
||
||T1||/||T2|| : 11.3931
|
||
|
||
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 | 15 | | 0.703217 |
|
||
| 3 2 | 1 2 | 9 | | 0.703217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019089 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.017499 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019089 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.017499 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.017581 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.017581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9955
|
||
|
||
|
||
Printed all single excitations greater than 0.199234
|
||
|
||
|
||
Printed all double excitations greater than 0.017487
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9940 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1226 % / 0.8833 %
|
||
|
||
||T1||/||T2|| : 9.9200
|
||
|
||
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 | 15 | | 0.703474 |
|
||
| 3 2 | 1 2 | 9 | | -0.703474 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | -0.014137 |
|
||
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | 0.005029 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | -0.013008 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | -0.007336 |
|
||
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | 0.005029 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | -0.006136 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | -0.007336 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | -0.006136 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | -0.013008 |
|
||
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | -0.008925 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | -0.006016 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.005504 |
|
||
| 1 2 3 1 | 2 1 2 4 | 27 10 | (-) 324 | -0.004261 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.011852 |
|
||
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.009302 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.006088 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.011852 |
|
||
| 1 2 3 1 | 7 2 1 4 | 24 11 | (-) 354 | -0.004767 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.017237 |
|
||
| 1 2 3 1 | 8 1 1 5 | 25 13 | (-) 421 | -0.004685 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.004824 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | -0.006537 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.009855 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.005755 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.006088 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.011852 |
|
||
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | -0.008925 |
|
||
| 3 1 1 2 | 2 3 4 2 | 11 26 | (-) 836 | -0.004767 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.017237 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | -0.006537 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | -0.006016 |
|
||
| 3 1 1 2 | 1 4 5 2 | 13 27 | (-) 871 | -0.004685 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.005504 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.004824 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.009855 |
|
||
| 3 1 1 2 | 1 6 4 2 | 10 29 | (-) 934 | -0.004261 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.005755 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.011852 |
|
||
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.009302 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | (-) 552 | 0.004691 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | -0.009686 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | -0.006082 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | -0.006438 |
|
||
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | 0.016866 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.017076 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | -0.004365 |
|
||
| 1 1 3 2 | 1 3 2 2 | 26 26 | (-) 851 | -0.010175 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.006502 |
|
||
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.004691 |
|
||
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.006269 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | (-) 858 | 0.004691 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | -0.007242 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | -0.004365 |
|
||
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.004172 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.007649 |
|
||
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004075 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (-) 915 | -0.010175 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.004172 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | 0.010797 |
|
||
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | 0.009686 |
|
||
| 1 1 3 2 | 4 5 2 2 | 29 28 | (-) 920 | -0.004499 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | -0.009686 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.016120 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.006502 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.007649 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (+) 950 | 0.006423 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | 0.010797 |
|
||
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | 0.008099 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | 0.006082 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | -0.006082 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | 0.004691 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | -0.009686 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | -0.006082 |
|
||
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | -0.016866 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | 0.006438 |
|
||
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.006269 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.004492 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004075 |
|
||
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | -0.006388 |
|
||
| 1 1 3 2 | 1 8 2 2 | 26 31 | (-) 1016 | -0.004499 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | -0.006950 |
|
||
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | -0.006813 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.015485 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.004114 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (-) 1532 | 0.004208 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005751 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.006088 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.015485 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | -0.016467 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | -0.017895 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004057 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.004497 |
|
||
| 3 1 2 1 | 2 3 2 4 | 10 27 | (-) 1541 | 0.004037 |
|
||
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | 0.004114 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.006176 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | 0.008026 |
|
||
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | -0.007538 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.015485 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.004114 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | -0.007143 |
|
||
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | 0.005477 |
|
||
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.004720 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | 0.007143 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (-) 1844 | -0.004208 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005751 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.006088 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.015485 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.017895 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004057 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.004497 |
|
||
| 2 2 3 2 | 2 2 2 2 | 16 45 | (-) 1853 | -0.004037 |
|
||
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | 0.004114 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | 0.016467 |
|
||
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.004720 |
|
||
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | -0.005477 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | -0.008026 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.006176 |
|
||
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | 0.007538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9994
|
||
|
||
|
||
Printed all single excitations greater than 0.198991
|
||
|
||
|
||
Printed all double excitations greater than 0.004012
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2019320449866768
|
||
Iter. 1: Coupled cluster CC3 energy : -460.2051649417746262
|
||
Iter. 2: Coupled cluster CC3 energy : -460.2055185762050087
|
||
Iter. 3: Coupled cluster CC3 energy : -460.2057503945492840
|
||
Iter. 4: Coupled cluster CC3 energy : -460.2057697801557765
|
||
Iter. 5: Coupled cluster CC3 energy : -460.2057676965638393
|
||
Iter. 6: Coupled cluster CC3 energy : -460.2057665719866009
|
||
Iter. 7: Coupled cluster CC3 energy : -460.2057663098365197
|
||
Iter. 8: Coupled cluster CC3 energy : -460.2057662798337105
|
||
Iter. 9: Coupled cluster CC3 energy : -460.2057662885313789
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.205766288531
|
||
Final 2-norm of the CC vector function: 3.48820987D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0202957847
|
||
|
||
Total RSTAR energy: -460.2019320450
|
||
|
||
Total CC3 energy: -460.2057662885
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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= 0.656336
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3495046844 9.5105062494
|
||
2 0.5230091592 14.2318031759
|
||
3 0.6078103182 16.5393600953
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.856261604168310
|
||
@@ 1 2 -459.682757129347692
|
||
@@ 1 3 -459.597955970332578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5105 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3187 %
|
||
|
||
Double Excitation Contribution : 6.6813 %
|
||
|
||
||T1||/||T2|| : 3.7373
|
||
|
||
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 | 33 | | 0.953573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058560 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.188292 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.054741 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.193203
|
||
|
||
Printed all double excitations greater than 0.051696
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 29.9201 %
|
||
|
||
Double Excitation Contribution : 70.0799 %
|
||
|
||
||T1||/||T2|| : 0.6534
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.489382 |
|
||
| 1 1 | 1 5 | 33 | | 0.176138 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.461583 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.423255 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.423255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9175
|
||
|
||
Printed all single excitations greater than 0.109399
|
||
|
||
Printed all double excitations greater than 0.167427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.6735 %
|
||
|
||
Double Excitation Contribution : 84.3265 %
|
||
|
||
||T1||/||T2|| : 0.4311
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.220730 |
|
||
| 1 1 | 1 5 | 33 | | 0.252132 |
|
||
| 1 1 | 2 5 | 34 | | -0.132904 |
|
||
| 1 1 | 6 5 | 38 | | -0.147291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.598604 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.425450 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.425450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9338
|
||
|
||
Printed all single excitations greater than 0.079180
|
||
|
||
Printed all double excitations greater than 0.183659
|
||
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= 0.607810
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349675 9.515146
|
||
2 0.524318 14.267412
|
||
3 0.608886 16.568631
|
||
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= 0.608886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349672 9.515052
|
||
2 0.524295 14.266805
|
||
3 0.608865 16.568063
|
||
|
||
Converged root to diff. 0.000021 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.596901164212454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3392 %
|
||
|
||
Double Excitation Contribution : 6.6608 %
|
||
|
||
||T1||/||T2|| : 3.7434
|
||
|
||
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 | 33 | | 0.953671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058383 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.187851 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.054802 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.193224
|
||
|
||
Printed all double excitations greater than 0.051617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 30.3857 %
|
||
|
||
Double Excitation Contribution : 69.6143 %
|
||
|
||
||T1||/||T2|| : 0.6607
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.493577 |
|
||
| 1 1 | 1 5 | 33 | | 0.176612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.463009 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.419338 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.419338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9170
|
||
|
||
Printed all single excitations greater than 0.110246
|
||
|
||
Printed all double excitations greater than 0.166870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.3481 %
|
||
|
||
Double Excitation Contribution : 84.6519 %
|
||
|
||
||T1||/||T2|| : 0.4258
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.215119 |
|
||
| 1 1 | 1 5 | 33 | | 0.250375 |
|
||
| 1 1 | 2 5 | 34 | | -0.133635 |
|
||
| 1 1 | 6 5 | 38 | | -0.147067 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.597051 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.428113 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.428113 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9335
|
||
|
||
Printed all single excitations greater than 0.078353
|
||
|
||
Printed all double excitations greater than 0.184013
|
||
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= 0.524295
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349948 9.522560
|
||
2 0.526405 14.324207
|
||
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= 0.526405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.349941 9.522392
|
||
2 0.526360 14.322998
|
||
|
||
Converged root to diff. 0.000044 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.679405796004403
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3703 %
|
||
|
||
Double Excitation Contribution : 6.6297 %
|
||
|
||
||T1||/||T2|| : 3.7528
|
||
|
||
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 | 33 | | 0.953816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.058038 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.187228 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.054911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.193257
|
||
|
||
Printed all double excitations greater than 0.051496
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3230 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 31.1429 %
|
||
|
||
Double Excitation Contribution : 68.8571 %
|
||
|
||
||T1||/||T2|| : 0.6725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.500333 |
|
||
| 1 1 | 1 5 | 33 | | 0.177342 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.465322 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.412918 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.412918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9161
|
||
|
||
Printed all single excitations greater than 0.111612
|
||
|
||
Printed all double excitations greater than 0.165960
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.349941
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350472 9.536822
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350472
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350470 9.536787
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.855295816802766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5368 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4371 %
|
||
|
||
Double Excitation Contribution : 6.5629 %
|
||
|
||
||T1||/||T2|| : 3.7732
|
||
|
||
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 | 33 | | 0.954126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | 0.057553 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | -0.185746 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.055115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.193326
|
||
|
||
Printed all double excitations greater than 0.051236
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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= 0.712668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1677663788 4.5651553916
|
||
2 0.5866707081 15.9641220424
|
||
3 0.7113959352 19.3580681185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -460.037999909711914
|
||
@@ 1 2 -459.619095580447151
|
||
@@ 1 3 -459.494370353316128
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0914 % / 0.4085 %
|
||
|
||
||T1||/||T2|| : 14.1083
|
||
|
||
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 | 33 | | 0.980438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020148 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.017497 |
|
||
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.015272 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016242 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018879 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199499
|
||
|
||
|
||
Printed all double excitations greater than 0.014141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 5.1761 %
|
||
|
||
||T1||/||T2|| : 4.2277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.931283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.126741 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.052754 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057132 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057132 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.052754 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057132 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.194629
|
||
|
||
|
||
Printed all double excitations greater than 0.046037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1345 % / 1.1952 %
|
||
|
||
||T1||/||T2|| : 8.6144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.973971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.024046 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.073930 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.023062
|
||
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= 0.711396
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167767 4.565163
|
||
2 0.586671 15.964120
|
||
3 0.711397 19.358090
|
||
|
||
Converged root to diff. -0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.494369543149617
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0914 % / 0.4085 %
|
||
|
||
||T1||/||T2|| : 14.1083
|
||
|
||
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 | 33 | | 0.980437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020148 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.017497 |
|
||
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.015272 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016242 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018879 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199499
|
||
|
||
|
||
Printed all double excitations greater than 0.014141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9641 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7015 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1224 % / 5.1761 %
|
||
|
||
||T1||/||T2|| : 4.2277
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.931283 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.126741 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.052754 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.057132 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.057132 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.052754 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.057132 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.057132 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.194629
|
||
|
||
|
||
Printed all double excitations greater than 0.046037
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.3581 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6703 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1345 % / 1.1952 %
|
||
|
||
||T1||/||T2|| : 8.6144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.973971 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | 0.024046 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | 0.073930 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | (-) 663 | -0.023456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198666
|
||
|
||
|
||
Printed all double excitations greater than 0.023062
|
||
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= 0.586671
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167826 4.566790
|
||
2 0.587128 15.976561
|
||
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= 0.587128
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.167826 4.566787
|
||
2 0.587128 15.976562
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.618638425729159
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5668 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0913 % / 0.4071 %
|
||
|
||
||T1||/||T2|| : 14.1305
|
||
|
||
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 | 33 | | 0.980434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.020030 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.017454 |
|
||
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.015252 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016225 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018857 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018857 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199501
|
||
|
||
|
||
Printed all double excitations greater than 0.014118
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7615 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1212 % / 5.1173 %
|
||
|
||
||T1||/||T2|| : 4.2532
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.931518 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.125504 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.052702 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.056853 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.056853 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.052702 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.056853 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.056853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9497
|
||
|
||
|
||
Printed all single excitations greater than 0.194691
|
||
|
||
|
||
Printed all double excitations greater than 0.045776
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.167826
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168006 4.571687
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.168006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168006 4.571686
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -460.037759908011878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5062 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0908 % / 0.4031 %
|
||
|
||
||T1||/||T2|| : 14.1951
|
||
|
||
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 | 33 | | 0.980419 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.019718 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | 0.017325 |
|
||
| 1 1 1 1 | 4 1 5 4 | 36 25 | (-) 655 | 0.015171 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | (-) 736 | 0.016168 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | -0.018795 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | -0.018795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9814
|
||
|
||
|
||
Printed all single excitations greater than 0.199506
|
||
|
||
|
||
Printed all double excitations greater than 0.014055
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.677701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1431515190 3.8953509849
|
||
2 0.5318992924 14.4737160073
|
||
3 0.6686575260 18.1950968436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.062614769488505
|
||
@@ 2 2 -459.673866996102561
|
||
@@ 2 3 -459.537108762577532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0303 %
|
||
|
||
Double Excitation Contribution : 13.9697 %
|
||
|
||
||T1||/||T2|| : 2.4816
|
||
|
||
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 | 24 | | 0.920556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.322940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.185505
|
||
|
||
Printed all double excitations greater than 0.074752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.7979 %
|
||
|
||
Double Excitation Contribution : 88.2021 %
|
||
|
||
||T1||/||T2|| : 0.3657
|
||
|
||
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 | 24 | | 0.309921 |
|
||
| 1 2 | 2 2 | 25 | | -0.092858 |
|
||
| 1 2 | 6 2 | 29 | | -0.107058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.068696
|
||
|
||
Printed all double excitations greater than 0.187832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3114 %
|
||
|
||
Double Excitation Contribution : 14.6886 %
|
||
|
||
||T1||/||T2|| : 2.4100
|
||
|
||
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 | 25 | | 0.917286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.170316 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.109749 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.252108 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.101398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.184728
|
||
|
||
Printed all double excitations greater than 0.076652
|
||
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= 0.668658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143186 3.896277
|
||
2 0.532110 14.479438
|
||
3 0.668689 18.195964
|
||
|
||
Converged root to diff. -0.000032 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.537076911301199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0438 %
|
||
|
||
Double Excitation Contribution : 13.9562 %
|
||
|
||
||T1||/||T2|| : 2.4830
|
||
|
||
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 | 24 | | 0.920630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.322743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.185520
|
||
|
||
Printed all double excitations greater than 0.074716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.7960 %
|
||
|
||
Double Excitation Contribution : 88.2040 %
|
||
|
||
||T1||/||T2|| : 0.3657
|
||
|
||
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 | 24 | | 0.309811 |
|
||
| 1 2 | 2 2 | 25 | | -0.093066 |
|
||
| 1 2 | 6 2 | 29 | | -0.107102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.068690
|
||
|
||
Printed all double excitations greater than 0.187834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3171 %
|
||
|
||
Double Excitation Contribution : 14.6829 %
|
||
|
||
||T1||/||T2|| : 2.4105
|
||
|
||
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 | 25 | | 0.917324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.170641 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.109771 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.251779 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | -0.101390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.184734
|
||
|
||
Printed all double excitations greater than 0.076637
|
||
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= 0.532110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143678 3.909664
|
||
2 0.535087 14.560455
|
||
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= 0.535087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143668 3.909397
|
||
2 0.535025 14.558776
|
||
|
||
Converged root to diff. 0.000062 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.670741112523785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2287 %
|
||
|
||
Double Excitation Contribution : 13.7713 %
|
||
|
||
||T1||/||T2|| : 2.5023
|
||
|
||
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 | 24 | | 0.921655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.320044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.185719
|
||
|
||
Printed all double excitations greater than 0.074219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.7714 %
|
||
|
||
Double Excitation Contribution : 88.2286 %
|
||
|
||
||T1||/||T2|| : 0.3653
|
||
|
||
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 | 24 | | 0.308283 |
|
||
| 1 2 | 2 2 | 25 | | -0.095946 |
|
||
| 1 2 | 6 2 | 29 | | -0.107794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.901059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.068619
|
||
|
||
Printed all double excitations greater than 0.187860
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144864 3.941942
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144860 3.941855
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.060905789226013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6509 %
|
||
|
||
Double Excitation Contribution : 13.3491 %
|
||
|
||
||T1||/||T2|| : 2.5478
|
||
|
||
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 | 24 | | 0.923986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.313830 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | -0.073435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.186173
|
||
|
||
Printed all double excitations greater than 0.073073
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.669849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1301794313 3.5423625214
|
||
2 0.4791895425 13.0394107494
|
||
3 0.6626576607 18.0318322052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.075586857227393
|
||
@@ 2 2 -459.726576746065632
|
||
@@ 2 3 -459.543108627821880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 2.9147 %
|
||
|
||
||T1||/||T2|| : 5.6564
|
||
|
||
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 | 24 | | 0.975466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.145340 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196946
|
||
|
||
|
||
Printed all double excitations greater than 0.034818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.7343 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3879 % / 71.8778 %
|
||
|
||
||T1||/||T2|| : 0.6041
|
||
|
||
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 | 24 | | 0.452735 |
|
||
| 1 2 | 2 2 | 25 | | -0.114378 |
|
||
| 1 2 | 6 2 | 29 | | -0.204695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.816397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.103410
|
||
|
||
|
||
Printed all double excitations greater than 0.171191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5577 % / 3.5453 %
|
||
|
||
||T1||/||T2|| : 4.8345
|
||
|
||
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 | 25 | | 0.959763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.072280 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.064121 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.138958 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.195854
|
||
|
||
|
||
Printed all double excitations greater than 0.040512
|
||
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= 0.662658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130195 3.542797
|
||
2 0.479364 13.044163
|
||
3 0.662677 18.032365
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.543089064424578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 2.9123 %
|
||
|
||
||T1||/||T2|| : 5.6588
|
||
|
||
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 | 24 | | 0.975480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.145256 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196948
|
||
|
||
|
||
Printed all double excitations greater than 0.034804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.7277 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3886 % / 71.8836 %
|
||
|
||
||T1||/||T2|| : 0.6040
|
||
|
||
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 | 24 | | 0.452589 |
|
||
| 1 2 | 2 2 | 25 | | -0.114533 |
|
||
| 1 2 | 6 2 | 29 | | -0.204762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.816407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.103398
|
||
|
||
|
||
Printed all double excitations greater than 0.171198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5561 % / 3.5428 %
|
||
|
||
||T1||/||T2|| : 4.8370
|
||
|
||
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 | 25 | | 0.959794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.072357 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | -0.064012 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.138847 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | 0.045900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.195858
|
||
|
||
|
||
Printed all double excitations greater than 0.040492
|
||
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= 0.479364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130685 3.556116
|
||
2 0.483441 13.155090
|
||
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= 0.483441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130678 3.555929
|
||
2 0.483362 13.152945
|
||
|
||
Converged root to diff. 0.000079 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.722404444378071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1152 % / 2.8537 %
|
||
|
||
||T1||/||T2|| : 5.7168
|
||
|
||
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 | 24 | | 0.975824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.143377 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.038143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197009
|
||
|
||
|
||
Printed all double excitations greater than 0.034461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.5983 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4040 % / 71.9976 %
|
||
|
||
||T1||/||T2|| : 0.6020
|
||
|
||
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 | 24 | | 0.449396 |
|
||
| 1 2 | 2 2 | 25 | | -0.118300 |
|
||
| 1 2 | 6 2 | 29 | | -0.206505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.816439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.103147
|
||
|
||
|
||
Printed all double excitations greater than 0.171350
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.130678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131477 3.577673
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.131477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131477 3.577660
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.074289694870401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1142 % / 2.7659 %
|
||
|
||
||T1||/||T2|| : 5.8069
|
||
|
||
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 | 24 | | 0.976336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.140524 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | 0.037849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197099
|
||
|
||
|
||
Printed all double excitations greater than 0.033942
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.677701
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1431515190 3.8953509849
|
||
2 0.5318992924 14.4737160073
|
||
3 0.6686575260 18.1950968436
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.062614769488505
|
||
@@ 3 2 -459.673866996102561
|
||
@@ 3 3 -459.537108762577532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0303 %
|
||
|
||
Double Excitation Contribution : 13.9697 %
|
||
|
||
||T1||/||T2|| : 2.4816
|
||
|
||
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 | 26 | | 0.920556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.322940 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.185505
|
||
|
||
Printed all double excitations greater than 0.074752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.7979 %
|
||
|
||
Double Excitation Contribution : 88.2021 %
|
||
|
||
||T1||/||T2|| : 0.3657
|
||
|
||
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 | 26 | | 0.309921 |
|
||
| 1 3 | 2 2 | 27 | | -0.092858 |
|
||
| 1 3 | 6 2 | 31 | | -0.107058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.068696
|
||
|
||
Printed all double excitations greater than 0.187832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1951 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3114 %
|
||
|
||
Double Excitation Contribution : 14.6886 %
|
||
|
||
||T1||/||T2|| : 2.4100
|
||
|
||
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 | 27 | | 0.917286 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.170316 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.109749 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.252108 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.101398 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.184728
|
||
|
||
Printed all double excitations greater than 0.076652
|
||
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= 0.668658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143186 3.896277
|
||
2 0.532110 14.479438
|
||
3 0.668689 18.195964
|
||
|
||
Converged root to diff. -0.000032 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.537076911301199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8963 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.0438 %
|
||
|
||
Double Excitation Contribution : 13.9562 %
|
||
|
||
||T1||/||T2|| : 2.4830
|
||
|
||
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 | 26 | | 0.920630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.322743 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.185520
|
||
|
||
Printed all double excitations greater than 0.074716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.7960 %
|
||
|
||
Double Excitation Contribution : 88.2040 %
|
||
|
||
||T1||/||T2|| : 0.3657
|
||
|
||
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 | 26 | | 0.309811 |
|
||
| 1 3 | 2 2 | 27 | | -0.093066 |
|
||
| 1 3 | 6 2 | 31 | | -0.107102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901442 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9637
|
||
|
||
Printed all single excitations greater than 0.068690
|
||
|
||
Printed all double excitations greater than 0.187834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1960 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 85.3171 %
|
||
|
||
Double Excitation Contribution : 14.6829 %
|
||
|
||
||T1||/||T2|| : 2.4105
|
||
|
||
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 | 27 | | 0.917324 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.170641 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.109771 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.251779 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | -0.101390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.184734
|
||
|
||
Printed all double excitations greater than 0.076637
|
||
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= 0.532110
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143678 3.909664
|
||
2 0.535087 14.560455
|
||
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= 0.535087
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143668 3.909397
|
||
2 0.535025 14.558776
|
||
|
||
Converged root to diff. 0.000062 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.670741112523785
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.2287 %
|
||
|
||
Double Excitation Contribution : 13.7713 %
|
||
|
||
||T1||/||T2|| : 2.5023
|
||
|
||
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 | 26 | | 0.921655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.320044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9756
|
||
|
||
Printed all single excitations greater than 0.185719
|
||
|
||
Printed all double excitations greater than 0.074219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 11.7714 %
|
||
|
||
Double Excitation Contribution : 88.2286 %
|
||
|
||
||T1||/||T2|| : 0.3653
|
||
|
||
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 | 26 | | 0.308283 |
|
||
| 1 3 | 2 2 | 27 | | -0.095946 |
|
||
| 1 3 | 6 2 | 31 | | -0.107794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.901059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.068619
|
||
|
||
Printed all double excitations greater than 0.187860
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143668
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144864 3.941942
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.144864
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.144860 3.941855
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.060905789226013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9419 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.6509 %
|
||
|
||
Double Excitation Contribution : 13.3491 %
|
||
|
||
||T1||/||T2|| : 2.5478
|
||
|
||
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 | 26 | | 0.923986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.313830 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | -0.073435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
Printed all single excitations greater than 0.186173
|
||
|
||
Printed all double excitations greater than 0.073073
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.669849
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1301794313 3.5423625214
|
||
2 0.4791895425 13.0394107494
|
||
3 0.6626576607 18.0318322052
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.075586857227393
|
||
@@ 3 2 -459.726576746065632
|
||
@@ 3 3 -459.543108627821880
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5424 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 2.9147 %
|
||
|
||
||T1||/||T2|| : 5.6564
|
||
|
||
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 | 26 | | 0.975466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.145340 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038337 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196946
|
||
|
||
|
||
Printed all double excitations greater than 0.034818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.7343 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3879 % / 71.8778 %
|
||
|
||
||T1||/||T2|| : 0.6041
|
||
|
||
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 | 26 | | 0.452735 |
|
||
| 1 3 | 2 2 | 27 | | -0.114378 |
|
||
| 1 3 | 6 2 | 31 | | -0.204695 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.816397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.103410
|
||
|
||
|
||
Printed all double excitations greater than 0.171191
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0318 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8970 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5577 % / 3.5453 %
|
||
|
||
||T1||/||T2|| : 4.8345
|
||
|
||
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 | 27 | | 0.959763 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.072280 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.064121 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.138958 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.195854
|
||
|
||
|
||
Printed all double excitations greater than 0.040512
|
||
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= 0.662658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130195 3.542797
|
||
2 0.479364 13.044163
|
||
3 0.662677 18.032365
|
||
|
||
Converged root to diff. -0.000020 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.543089064424578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5428 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9717 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1160 % / 2.9123 %
|
||
|
||
||T1||/||T2|| : 5.6588
|
||
|
||
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 | 26 | | 0.975480 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.145256 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.196948
|
||
|
||
|
||
Printed all double excitations greater than 0.034804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.7277 %
|
||
|
||
Double Excitation Contribution (+/-): 1.3886 % / 71.8836 %
|
||
|
||
||T1||/||T2|| : 0.6040
|
||
|
||
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 | 26 | | 0.452589 |
|
||
| 1 3 | 2 2 | 27 | | -0.114533 |
|
||
| 1 3 | 6 2 | 31 | | -0.204762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.816407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
|
||
Printed all single excitations greater than 0.103398
|
||
|
||
|
||
Printed all double excitations greater than 0.171198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0324 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5561 % / 3.5428 %
|
||
|
||
||T1||/||T2|| : 4.8370
|
||
|
||
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 | 27 | | 0.959794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.072357 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | -0.064012 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.138847 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | 0.045900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
|
||
Printed all single excitations greater than 0.195858
|
||
|
||
|
||
Printed all double excitations greater than 0.040492
|
||
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= 0.479364
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130685 3.556116
|
||
2 0.483441 13.155090
|
||
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= 0.483441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.130678 3.555929
|
||
2 0.483362 13.152945
|
||
|
||
Converged root to diff. 0.000079 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.722404444378071
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1152 % / 2.8537 %
|
||
|
||
||T1||/||T2|| : 5.7168
|
||
|
||
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 | 26 | | 0.975824 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.143377 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.038143 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.197009
|
||
|
||
|
||
Printed all double excitations greater than 0.034461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 26.5983 %
|
||
|
||
Double Excitation Contribution (+/-): 1.4040 % / 71.9976 %
|
||
|
||
||T1||/||T2|| : 0.6020
|
||
|
||
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 | 26 | | 0.449396 |
|
||
| 1 3 | 2 2 | 27 | | -0.118300 |
|
||
| 1 3 | 6 2 | 31 | | -0.206505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.816439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
|
||
Printed all single excitations greater than 0.103147
|
||
|
||
|
||
Printed all double excitations greater than 0.171350
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.130678
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131477 3.577673
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.131477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131477 3.577660
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.074289694870401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1199 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1142 % / 2.7659 %
|
||
|
||
||T1||/||T2|| : 5.8069
|
||
|
||
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 | 26 | | 0.976336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.140524 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | 0.037849 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.197099
|
||
|
||
|
||
Printed all double excitations greater than 0.033942
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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= 0.843999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5115170327 13.9190865070
|
||
2 0.8382605109 22.8102288297
|
||
3 0.8412079999 22.8904340868
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.694249255821376
|
||
@@ 4 2 -459.367505777648944
|
||
@@ 4 3 -459.364558288593400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9191 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1214 %
|
||
|
||
Double Excitation Contribution : 99.8786 %
|
||
|
||
||T1||/||T2|| : 0.0349
|
||
|
||
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 | 15 | | 0.016045 |
|
||
| 2 3 | 2 2 | 16 | | 0.018667 |
|
||
| 3 2 | 1 2 | 9 | | 0.016045 |
|
||
| 3 2 | 2 2 | 10 | | 0.018667 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.970764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.006970
|
||
|
||
Printed all double excitations greater than 0.199879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8102 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3133 %
|
||
|
||
Double Excitation Contribution : 3.6867 %
|
||
|
||
||T1||/||T2|| : 5.1112
|
||
|
||
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 | 15 | | -0.693943 |
|
||
| 3 2 | 1 2 | 9 | | 0.693943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040315 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040315 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040315 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040315 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.041286 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.041286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196279
|
||
|
||
Printed all double excitations greater than 0.038402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8904 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2934 %
|
||
|
||
Double Excitation Contribution : 3.7066 %
|
||
|
||
||T1||/||T2|| : 5.0969
|
||
|
||
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 | 15 | | 0.693814 |
|
||
| 3 2 | 1 2 | 9 | | 0.693814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038658 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.040098 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.040098 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038658 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.042670 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.042670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196258
|
||
|
||
Printed all double excitations greater than 0.038505
|
||
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= 0.841208
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511685 13.923670
|
||
2 0.838263 22.810294
|
||
3 0.841211 22.890519
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.364555160691282
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1216 %
|
||
|
||
Double Excitation Contribution : 99.8784 %
|
||
|
||
||T1||/||T2|| : 0.0349
|
||
|
||
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 | 15 | | 0.016065 |
|
||
| 2 3 | 2 2 | 16 | | 0.018666 |
|
||
| 3 2 | 1 2 | 9 | | 0.016065 |
|
||
| 3 2 | 2 2 | 10 | | 0.018666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.970745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9714
|
||
|
||
Printed all single excitations greater than 0.006973
|
||
|
||
Printed all double excitations greater than 0.199878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8103 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3133 %
|
||
|
||
Double Excitation Contribution : 3.6867 %
|
||
|
||
||T1||/||T2|| : 5.1112
|
||
|
||
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 | 15 | | -0.693943 |
|
||
| 3 2 | 1 2 | 9 | | 0.693943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040315 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040315 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040315 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040315 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.041286 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.041286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196279
|
||
|
||
Printed all double excitations greater than 0.038402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2933 %
|
||
|
||
Double Excitation Contribution : 3.7067 %
|
||
|
||
||T1||/||T2|| : 5.0969
|
||
|
||
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 | 15 | | 0.693814 |
|
||
| 3 2 | 1 2 | 9 | | 0.693814 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038658 |
|
||
| 1 2 3 1 | 7 1 1 5 | 24 13 | 420 | -0.040098 |
|
||
| 3 1 1 2 | 1 3 5 2 | 13 26 | 838 | -0.040098 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.038658 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.042670 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | -0.042670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9862
|
||
|
||
Printed all single excitations greater than 0.196258
|
||
|
||
Printed all double excitations greater than 0.038505
|
||
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= 0.838263
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.511863 13.928489
|
||
2 0.838265 22.810362
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.367500870260301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9285 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1217 %
|
||
|
||
Double Excitation Contribution : 99.8783 %
|
||
|
||
||T1||/||T2|| : 0.0349
|
||
|
||
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 | 15 | | 0.016075 |
|
||
| 2 3 | 2 2 | 16 | | 0.018671 |
|
||
| 3 2 | 1 2 | 9 | | 0.016075 |
|
||
| 3 2 | 2 2 | 10 | | 0.018671 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.970718 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
Printed all single excitations greater than 0.006976
|
||
|
||
Printed all double excitations greater than 0.199878
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8104 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3133 %
|
||
|
||
Double Excitation Contribution : 3.6867 %
|
||
|
||
||T1||/||T2|| : 5.1112
|
||
|
||
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 | 15 | | -0.693943 |
|
||
| 3 2 | 1 2 | 9 | | 0.693943 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.040315 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.040315 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.040315 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.040315 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | 1538 | -0.041286 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | 1850 | 0.041286 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
Printed all single excitations greater than 0.196279
|
||
|
||
Printed all double excitations greater than 0.038402
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.511863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.528154 14.371791
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.528154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.527470 14.353176
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.527470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.527499 14.353967
|
||
|
||
Converged root to diff. -0.000029 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.678267697659862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3540 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1394 %
|
||
|
||
Double Excitation Contribution : 99.8606 %
|
||
|
||
||T1||/||T2|| : 0.0374
|
||
|
||
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 | 15 | | 0.017962 |
|
||
| 2 3 | 2 2 | 16 | | 0.019308 |
|
||
| 3 2 | 1 2 | 9 | | 0.017962 |
|
||
| 3 2 | 2 2 | 10 | | 0.019308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.968574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
Printed all single excitations greater than 0.007467
|
||
|
||
Printed all double excitations greater than 0.199861
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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= 0.843504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4548346207 12.3766796165
|
||
2 0.8028706161 21.8472208055
|
||
3 0.8406675738 22.8757283448
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.750931667808914
|
||
@@ 4 2 -459.402895672435079
|
||
@@ 4 3 -459.365098714685018
|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
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-------------------------------------------------------------
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|
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Excitation Energy : 12.3767 eV
|
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||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3397 %
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||
|
||
Double Excitation Contribution (+/-): 0.1748 % / 99.4855 %
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|
||
||T1||/||T2|| : 0.0584
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|
||
Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 2 3 | 1 2 | 15 | | -0.027129 |
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| 2 3 | 2 2 | 16 | | -0.031024 |
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| 3 2 | 1 2 | 9 | | 0.027129 |
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| 3 2 | 2 2 | 10 | | 0.031024 |
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+-----------------------------------------------------------------------------+
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| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.969325 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9711
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||
|
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Printed all single excitations greater than 0.011657
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||
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||
|
||
Printed all double excitations greater than 0.199660
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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Excitation Energy : 21.8472 eV
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|
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CC_PRAM:Overall Contribution of the Different Components
|
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--------------------------------------------------------
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Single Excitation Contribution : 99.1220 %
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|
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Double Excitation Contribution (+/-): 0.1047 % / 0.7733 %
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||T1||/||T2|| : 10.6254
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 2 3 | 1 2 | 15 | | 0.702813 |
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| 3 2 | 1 2 | 9 | | 0.702813 |
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+-----------------------------------------------------------------------------+
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| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019406 |
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| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.022380 |
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| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019406 |
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| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022380 |
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| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.020315 |
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| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.020315 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9952
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Printed all single excitations greater than 0.199120
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Printed all double excitations greater than 0.018740
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Analysis of the Coupled Cluster Excitation Vector Number : 3
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-------------------------------------------------------------
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Excitation Energy : 22.8757 eV
|
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|
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CC_PRAM:Overall Contribution of the Different Components
|
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--------------------------------------------------------
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Single Excitation Contribution : 98.8008 %
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Double Excitation Contribution (+/-): 0.1656 % / 1.0335 %
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||T1||/||T2|| : 9.0769
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
|
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| 2 3 | 1 2 | 15 | | 0.702824 |
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| 3 2 | 1 2 | 9 | | -0.702824 |
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+-----------------------------------------------------------------------------+
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| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.022842 |
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| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022842 |
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| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.021935 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9947
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Printed all single excitations greater than 0.198797
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Printed all double excitations greater than 0.021901
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Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
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Start vector is a CC3 RE vector
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Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
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Start vector is a CC3 RE vector
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Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
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Start vector is a CC3 RE vector
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CC3 excitation energies with Omega= 0.840668
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=====================================================
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(conversion factor used: 1 au = 27.2113957 eV)
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Excitation no. Hartree eV
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-------------- ------- --
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1 0.455012 12.381509
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2 0.802872 21.847270
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3 0.840670 22.875786
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Converged root to diff. -0.000002 for root 3 in 2 iterations
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|
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Total excited state energies for states of symmetry/spin 4 3
|
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Excitation no. Energy (Hartree)
|
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-------------------------------------
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@@@ 4 3 -459.365096602091569
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
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-------------------------------------------------------------
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|
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Excitation Energy : 12.3815 eV
|
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|
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CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
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Single Excitation Contribution : 0.3403 %
|
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|
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Double Excitation Contribution (+/-): 0.1749 % / 99.4848 %
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||T1||/||T2|| : 0.0584
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
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| 2 3 | 1 2 | 15 | | -0.027163 |
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| 2 3 | 2 2 | 16 | | -0.031040 |
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| 3 2 | 1 2 | 9 | | 0.027163 |
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| 3 2 | 2 2 | 10 | | 0.031040 |
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+-----------------------------------------------------------------------------+
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| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.969302 |
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+=============================================================================+
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Norm of Printed Amplitude Vector : 0.9711
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Printed all single excitations greater than 0.011667
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Printed all double excitations greater than 0.199659
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Analysis of the Coupled Cluster Excitation Vector Number : 2
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-------------------------------------------------------------
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Excitation Energy : 21.8473 eV
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|
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CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
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Single Excitation Contribution : 99.1220 %
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Double Excitation Contribution (+/-): 0.1047 % / 0.7733 %
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||T1||/||T2|| : 10.6254
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Norm of Total Amplitude Vector : 1.0000
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+=============================================================================+
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
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+=============================================================================+
|
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| 2 3 | 1 2 | 15 | | 0.702813 |
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| 3 2 | 1 2 | 9 | | 0.702813 |
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+-----------------------------------------------------------------------------+
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| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019406 |
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| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.022380 |
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| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019406 |
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| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022380 |
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| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.020315 |
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| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.020315 |
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+=============================================================================+
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|
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Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
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Printed all single excitations greater than 0.199120
|
||
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||
|
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Printed all double excitations greater than 0.018740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
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-------------------------------------------------------------
|
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|
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Excitation Energy : 22.8758 eV
|
||
|
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|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8008 %
|
||
|
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Double Excitation Contribution (+/-): 0.1656 % / 1.0336 %
|
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|
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||T1||/||T2|| : 9.0769
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|
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Norm of Total Amplitude Vector : 1.0000
|
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|
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|
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
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| 2 3 | 1 2 | 15 | | 0.702823 |
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| 3 2 | 1 2 | 9 | | -0.702823 |
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+-----------------------------------------------------------------------------+
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| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | -0.022842 |
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| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022842 |
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| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.021935 |
|
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+=============================================================================+
|
||
|
||
|
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Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.198797
|
||
|
||
|
||
Printed all double excitations greater than 0.021902
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
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Start vector is a CC3 RE vector
|
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Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
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Start vector is a CC3 RE vector
|
||
|
||
|
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CC3 excitation energies with Omega= 0.802872
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=====================================================
|
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(conversion factor used: 1 au = 27.2113957 eV)
|
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Excitation no. Hartree eV
|
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-------------- ------- --
|
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|
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1 0.457315 12.444167
|
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2 0.802910 21.848297
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|
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Converged root to diff. -0.000038 for root 2 in 2 iterations
|
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|
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|
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|
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Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
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@@@ 4 2 -459.402856105672868
|
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|
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|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
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-------------------------------------------------------------
|
||
|
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Excitation Energy : 12.4442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3471 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1761 % / 99.4768 %
|
||
|
||
||T1||/||T2|| : 0.0590
|
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|
||
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 | 15 | | -0.027591 |
|
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| 2 3 | 2 2 | 16 | | -0.031209 |
|
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| 3 2 | 1 2 | 9 | | 0.027591 |
|
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| 3 2 | 2 2 | 10 | | 0.031209 |
|
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+-----------------------------------------------------------------------------+
|
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| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.968949 |
|
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+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9707
|
||
|
||
|
||
Printed all single excitations greater than 0.011783
|
||
|
||
|
||
Printed all double excitations greater than 0.199653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
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|
||
Excitation Energy : 21.8483 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1229 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1045 % / 0.7725 %
|
||
|
||
||T1||/||T2|| : 10.6310
|
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|
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Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
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+=============================================================================+
|
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| symmetry| orbital index | Excitation Numbers | Amplitude |
|
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| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
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| 2 3 | 1 2 | 15 | | 0.702816 |
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| 3 2 | 1 2 | 9 | | 0.702816 |
|
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+-----------------------------------------------------------------------------+
|
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| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.019399 |
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| 1 2 3 1 | 7 1 1 5 | 24 13 | (-) 420 | 0.022356 |
|
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| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.019399 |
|
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| 3 1 1 2 | 1 3 5 2 | 13 26 | (-) 838 | -0.022356 |
|
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| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.020305 |
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| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | 0.020305 |
|
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+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199121
|
||
|
||
|
||
Printed all double excitations greater than 0.018730
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.457315
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.474262 12.905334
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.474262
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
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|
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Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473570 12.886482
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.473570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.473598 12.887257
|
||
|
||
Converged root to diff. -0.000028 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.732168295856184
|
||
|
||
|
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Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.8873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4024 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1847 % / 99.4130 %
|
||
|
||
||T1||/||T2|| : 0.0636
|
||
|
||
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 | 15 | | -0.031061 |
|
||
| 2 3 | 2 2 | 16 | | -0.032355 |
|
||
| 3 2 | 1 2 | 9 | | 0.031061 |
|
||
| 3 2 | 2 2 | 10 | | 0.032355 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.966477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
|
||
Printed all single excitations greater than 0.012687
|
||
|
||
|
||
Printed all double excitations greater than 0.199597
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0202957847
|
||
Total MP2 energy: -460.1825944939
|
||
Total CC2 energy: -460.1836956586
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3562050 | 9.69283 | 78177.954 | 97.62 |
|
||
| ^1A1 | 2 | 0.6799307 | 18.50185 | 149227.532 | 88.94 |
|
||
| ^1A1 | 3 | 0.7967529 | 21.68075 | 174867.055 | 94.53 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1632255 | 4.44159 | 35823.851 | 99.66 |
|
||
| ^3A1 | 2 | 0.6277764 | 17.08266 | 137780.984 | 98.60 |
|
||
| ^3A1 | 3 | 0.7129369 | 19.40000 | 156471.566 | 99.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1611079 | 4.38397 | 35359.106 | 95.50 |
|
||
| ^1B1 | 2 | 0.6756090 | 18.38426 | 148279.034 | 93.16 |
|
||
| ^1B1 | 3 | 0.8224200 | 22.37919 | 180500.326 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1406746 | 3.82795 | 30874.502 | 98.96 |
|
||
| ^3B1 | 2 | 0.6682132 | 18.18301 | 146655.842 | 97.76 |
|
||
| ^3B1 | 3 | 0.7841217 | 21.33704 | 172094.816 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1611079 | 4.38397 | 35359.106 | 95.50 |
|
||
| ^1B2 | 2 | 0.6756090 | 18.38426 | 148279.034 | 93.16 |
|
||
| ^1B2 | 3 | 0.8224200 | 22.37919 | 180500.326 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1406746 | 3.82795 | 30874.502 | 98.96 |
|
||
| ^3B2 | 2 | 0.6682132 | 18.18301 | 146655.842 | 97.76 |
|
||
| ^3B2 | 3 | 0.7841217 | 21.33704 | 172094.816 | 99.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8491667 | 23.10700 | 186370.549 | 98.44 |
|
||
| ^1A2 | 2 | 0.8499816 | 23.12918 | 186549.395 | 98.14 |
|
||
| ^1A2 | 3 | 0.9632648 | 26.21177 | 211412.185 | 28.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8111818 | 22.07338 | 178033.816 | 99.60 |
|
||
| ^3A2 | 2 | 0.8521007 | 23.18684 | 187014.492 | 99.46 |
|
||
| ^3A2 | 3 | 0.9306641 | 25.32466 | 204257.154 | 99.55 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8274906877
|
||
2 ^1A1 -459.5037649885
|
||
3 ^1A1 -459.3869427221
|
||
1 ^3A1 -460.0204701839
|
||
2 ^3A1 -459.5559193004
|
||
3 ^3A1 -459.4707587377
|
||
1 ^1B1 -460.0225877181
|
||
2 ^1B1 -459.5080866633
|
||
3 ^1B1 -459.3612756509
|
||
1 ^3B1 -460.0430210768
|
||
2 ^3B1 -459.5154824699
|
||
3 ^3B1 -459.3995739748
|
||
1 ^1B2 -460.0225877181
|
||
2 ^1B2 -459.5080866633
|
||
3 ^1B2 -459.3612756509
|
||
1 ^3B2 -460.0430210768
|
||
2 ^3B2 -459.5154824699
|
||
3 ^3B2 -459.3995739748
|
||
1 ^1A2 -459.3345289468
|
||
2 ^1A2 -459.3337140675
|
||
3 ^1A2 -459.2204308599
|
||
1 ^3A2 -459.3725138969
|
||
2 ^3A2 -459.3315949289
|
||
3 ^3A2 -459.2530315774
|
||
|
||
|
||
Total SCF energy: -460.0202957847
|
||
Total RSTAR energy: -460.1836956586
|
||
Total CCSD energy: -460.2019320450
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3547778 | 9.65400 | 77864.731 | 94.37 |
|
||
| ^1A1 | 2 | 0.5699543 | 15.50925 | 125090.508 | 51.38 |
|
||
| ^1A1 | 3 | 0.6563362 | 17.85982 | 144049.147 | 15.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1668152 | 4.53927 | 36611.698 | 99.53 |
|
||
| ^3A1 | 2 | 0.5926759 | 16.12753 | 130077.320 | 95.69 |
|
||
| ^3A1 | 3 | 0.7126677 | 19.39267 | 156412.480 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1504901 | 4.09504 | 33028.757 | 88.96 |
|
||
| ^1B1 | 2 | 0.5847014 | 15.91053 | 128327.125 | 12.10 |
|
||
| ^1B1 | 3 | 0.6777008 | 18.44118 | 148738.138 | 84.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1353506 | 3.68308 | 29706.016 | 97.64 |
|
||
| ^3B1 | 2 | 0.5338891 | 14.52786 | 117175.111 | 25.35 |
|
||
| ^3B1 | 3 | 0.6698488 | 18.22751 | 147014.821 | 96.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1504901 | 4.09504 | 33028.757 | 88.96 |
|
||
| ^1B2 | 2 | 0.5847014 | 15.91053 | 128327.125 | 12.10 |
|
||
| ^1B2 | 3 | 0.6777008 | 18.44118 | 148738.138 | 84.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1353506 | 3.68308 | 29706.016 | 97.64 |
|
||
| ^3B2 | 2 | 0.5338891 | 14.52786 | 117175.111 | 25.35 |
|
||
| ^3B2 | 3 | 0.6698488 | 18.22751 | 147014.821 | 96.61 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6176813 | 16.80796 | 135565.365 | 0.32 |
|
||
| ^1A2 | 2 | 0.8408155 | 22.87975 | 184537.675 | 96.66 |
|
||
| ^1A2 | 3 | 0.8439991 | 22.96638 | 185236.396 | 96.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.5620285 | 15.29357 | 123350.989 | 0.92 |
|
||
| ^3A2 | 2 | 0.8056075 | 21.92170 | 176810.410 | 99.24 |
|
||
| ^3A2 | 3 | 0.8435039 | 22.95291 | 185127.702 | 98.99 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8471542235
|
||
2 ^1A1 -459.6319777499
|
||
3 ^1A1 -459.5455958308
|
||
1 ^3A1 -460.0351168749
|
||
2 ^3A1 -459.6092561613
|
||
3 ^3A1 -459.4892643401
|
||
1 ^1B1 -460.0514419526
|
||
2 ^1B1 -459.6172306361
|
||
3 ^1B1 -459.5242312182
|
||
1 ^3B1 -460.0665814757
|
||
2 ^3B1 -459.6680429511
|
||
3 ^3B1 -459.5320832261
|
||
1 ^1B2 -460.0514419526
|
||
2 ^1B2 -459.6172306361
|
||
3 ^1B2 -459.5242312182
|
||
1 ^3B2 -460.0665814757
|
||
2 ^3B2 -459.6680429511
|
||
3 ^3B2 -459.5320832261
|
||
1 ^1A2 -459.5842507886
|
||
2 ^1A2 -459.3611165219
|
||
3 ^1A2 -459.3579329156
|
||
1 ^3A2 -459.6399035795
|
||
2 ^3A2 -459.3963245323
|
||
3 ^3A2 -459.3584281613
|
||
|
||
|
||
Total SCF energy: -460.0202957847
|
||
Total RSTAR energy: -460.2019320450
|
||
Total CC3 energy: -460.2057662885
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3504705 | 9.53679 | 76919.377 | 93.44 |
|
||
| ^1A1 | 2 | 0.5263605 | 14.32300 | 115522.774 | 31.14 |
|
||
| ^1A1 | 3 | 0.6088651 | 16.56806 | 133630.447 | 15.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1680064 | 4.57169 | 36873.138 | 99.51 |
|
||
| ^3A1 | 2 | 0.5871279 | 15.97656 | 128859.670 | 94.76 |
|
||
| ^3A1 | 3 | 0.7113967 | 19.35809 | 156133.537 | 98.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1448605 | 3.94185 | 31793.204 | 86.65 |
|
||
| ^1B1 | 2 | 0.5350252 | 14.55878 | 117424.452 | 11.77 |
|
||
| ^1B1 | 3 | 0.6686894 | 18.19596 | 146760.353 | 85.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1314766 | 3.57766 | 28855.777 | 97.12 |
|
||
| ^3B1 | 2 | 0.4833618 | 13.15294 | 106085.662 | 26.60 |
|
||
| ^3B1 | 3 | 0.6626772 | 18.03236 | 145440.838 | 95.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1448605 | 3.94185 | 31793.204 | 86.65 |
|
||
| ^1B2 | 2 | 0.5350252 | 14.55878 | 117424.452 | 11.77 |
|
||
| ^1B2 | 3 | 0.6686894 | 18.19596 | 146760.353 | 85.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1314766 | 3.57766 | 28855.777 | 97.12 |
|
||
| ^3B2 | 2 | 0.4833618 | 13.15294 | 106085.662 | 26.60 |
|
||
| ^3B2 | 3 | 0.6626772 | 18.03236 | 145440.838 | 95.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.5274986 | 14.35397 | 115772.558 | 0.14 |
|
||
| ^1A2 | 2 | 0.8382654 | 22.81036 | 183977.992 | 96.31 |
|
||
| ^1A2 | 3 | 0.8412111 | 22.89052 | 184624.500 | 96.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4735980 | 12.88726 | 103942.744 | 0.40 |
|
||
| ^3A2 | 2 | 0.8029102 | 21.84830 | 176218.415 | 99.12 |
|
||
| ^3A2 | 3 | 0.8406697 | 22.87579 | 184505.668 | 98.80 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8552958168
|
||
2 ^1A1 -459.6794057960
|
||
3 ^1A1 -459.5969011642
|
||
1 ^3A1 -460.0377599080
|
||
2 ^3A1 -459.6186384257
|
||
3 ^3A1 -459.4943695431
|
||
1 ^1B1 -460.0609057892
|
||
2 ^1B1 -459.6707411125
|
||
3 ^1B1 -459.5370769113
|
||
1 ^3B1 -460.0742896949
|
||
2 ^3B1 -459.7224044444
|
||
3 ^3B1 -459.5430890644
|
||
1 ^1B2 -460.0609057892
|
||
2 ^1B2 -459.6707411125
|
||
3 ^1B2 -459.5370769113
|
||
1 ^3B2 -460.0742896949
|
||
2 ^3B2 -459.7224044444
|
||
3 ^3B2 -459.5430890644
|
||
1 ^1A2 -459.6782676977
|
||
2 ^1A2 -459.3675008703
|
||
3 ^1A2 -459.3645551607
|
||
1 ^3A2 -459.7321682959
|
||
2 ^3A2 -459.4028561057
|
||
3 ^3A2 -459.3650966021
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 408.543 123.724
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:24:01 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 6 minutes 49 seconds
|
||
Total wall time used in DALTON: 2 minutes 4 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:24:01 2020
|
||
Host name : nazare094.cluster
|