8026 lines
325 KiB
Plaintext
8026 lines
325 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
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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.
|
||
|
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The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
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the written permission of the authors or their representatives.
|
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|
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See the home page "http://daltonprogram.org" for further information.
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
|
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|
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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)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
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)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
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||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Oct 9 17:21:40 2019
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Host name : nazare070.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
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|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
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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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||
|
||
|
||
Content of the .dal input file
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||
----------------------------------
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|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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**INTEGRALS
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.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
1 0
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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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||
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||
Content of the .mol file
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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=3.0 Atoms=1
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||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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H 0.00000000 0.0000000000 2.700
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||
|
||
|
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*******************************************************************
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*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
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|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
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|
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****************************************************************************
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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: 3.00000
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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 = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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Atomic type no. 2
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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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|
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SYMADD: Requested addition of symmetry
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||
--------------------------------------
|
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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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|
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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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3 : 0.00000000 0.00000000 -0.33913075 Isotope 1
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||
1 : 0.00000000 0.00000000 2.36086925 Isotope 1
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||
|
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The following elements were found: X Y
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||
|
||
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SYMGRP: Point group information
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||
-------------------------------
|
||
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@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
|
||
|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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||
|
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* The point group was generated by:
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||
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Reflection in the yz-plane
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||
Reflection in the xz-plane
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||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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-----+--------------------
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E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
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||
|
||
* 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
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||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
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||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
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||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
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||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
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
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.3391307518
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.428778 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.428778
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.798967 0.000000 1.000000 0.000000
|
||
IC 1.798967 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 280927.40 MHz ( 9.370730 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.111111111111 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
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 1.34347699 3.41477769 11.39047229
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.01 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: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.488072 -0.581097 -0.167384 -0.067446
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:40 2019
|
||
Host name : nazare070.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 4
|
||
@ 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 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 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
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 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 -7.94289091396 5.25D-01 -7.94D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.960603
|
||
@ MULPOP Li 0.61; H -0.61;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.97541932760 1.38D-01 -3.25D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.985502
|
||
@ MULPOP Li 0.23; H -0.23;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.97824787679 2.28D-02 -2.83D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.991066
|
||
@ MULPOP Li 0.07; H -0.07;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.97838459463 2.56D-03 -1.37D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.991586
|
||
@ MULPOP Li 0.04; H -0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.97838673427 1.97D-04 -2.14D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.991567
|
||
@ MULPOP Li 0.03; H -0.03;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.97838674577 2.07D-05 -1.15D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.991568
|
||
@ MULPOP Li 0.04; H -0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.97838674593 2.44D-06 -1.60D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.991567
|
||
@ MULPOP Li 0.04; H -0.04;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.97838674593 2.50D-07 -1.46D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 8 iterations !
|
||
@ Converged SCF energy, gradient: -7.978386745928 2.50D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.43915721 -0.30931472 0.00450789 0.09890239 0.15143976
|
||
0.30332278 0.37084475 0.70665601 0.72863742 0.94690694
|
||
2.04157740
|
||
|
||
2 B1 0.04410546 0.18186464 0.36528374 1.80617656
|
||
|
||
3 B2 0.04410546 0.18186464 0.36528374 1.80617656
|
||
|
||
4 A2 0.37084475
|
||
|
||
E(LUMO) : 0.00450789 au (symmetry 1)
|
||
- E(HOMO) : -0.30931472 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.31382261 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.017 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.978386745928
|
||
@ Nuclear repulsion: 1.111111111111
|
||
@ Electronic energy: -9.089497857040
|
||
|
||
@ Final gradient norm: 0.000000250157
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:40 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9963 -0.0256 0.1175 -0.0114 -0.3265 -0.2434 -0.0000
|
||
2 Li :s -0.0053 0.3516 0.0616 0.0029 -1.1378 -0.7107 -0.0000
|
||
3 Li :s -0.0032 0.0923 -0.8411 0.7546 1.5731 0.4260 0.0000
|
||
4 Li :pz -0.0171 0.3214 0.1736 -0.3329 0.8765 -0.6309 -0.0000
|
||
5 Li :pz 0.0033 -0.0088 0.4984 1.0833 -0.3550 0.2432 -0.0000
|
||
6 Li :dxx 0.0001 -0.0232 0.0113 -0.0177 -0.0885 -0.2531 -0.5000
|
||
7 Li :dyy 0.0001 -0.0232 0.0113 -0.0177 -0.0885 -0.2531 0.5000
|
||
8 Li :dzz -0.0049 0.0323 -0.0313 0.0091 -0.0706 0.3956 -0.0000
|
||
9 H :s 0.0094 0.6986 0.1163 -0.1610 0.0310 0.1691 0.0000
|
||
10 H :s 0.0129 -0.1682 0.0741 -0.4462 -0.4252 0.2501 0.0000
|
||
11 H :pz -0.0012 -0.0164 -0.0038 0.0071 0.0256 0.0025 -0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s -1.6479 0.3931 0.3809 -1.3020
|
||
2 Li :s -4.8357 -0.3420 1.6535 -3.3959
|
||
3 Li :s -0.1454 -0.5056 -0.1675 0.0898
|
||
4 Li :pz -2.1513 2.1266 0.6546 -1.8802
|
||
5 Li :pz -0.0018 -0.1267 -0.3227 0.1913
|
||
6 Li :dxx 1.0102 0.4010 -0.5151 0.6052
|
||
7 Li :dyy 1.0102 0.4010 -0.5151 0.6052
|
||
8 Li :dzz 0.0176 1.4632 -0.0144 -0.0701
|
||
9 H :s -0.4991 -0.3699 -2.4022 -0.0201
|
||
10 H :s 4.0089 -2.8231 1.8171 2.7065
|
||
11 H :pz 0.0159 -0.0046 0.0420 -1.2184
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0697 -1.2707 0.1479 -0.2457
|
||
2 Li :px 0.9530 0.8578 -0.0496 0.0803
|
||
3 Li :dxz -0.0517 0.1138 0.9959 -0.3254
|
||
4 H :px 0.0087 -0.0099 -0.0106 1.0728
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0697 -1.2707 0.1479 -0.2457
|
||
2 Li :py 0.9530 0.8578 -0.0496 0.0803
|
||
3 Li :dyz -0.0517 0.1138 0.9959 -0.3254
|
||
4 H :py 0.0087 -0.0099 -0.0106 1.0728
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.04 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:40 2019
|
||
Host name : nazare070.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 *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4392
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0014516781475002
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0014501350501703
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0015475879911317
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0015583221442341
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0015562318301061
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0015563827343517
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0015563879645377
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.001556387965
|
||
Final 2-norm of the CC vector function: 6.80316674D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9783867459
|
||
|
||
Total MP2 energy: -8.0014516781
|
||
|
||
Total CC2 energy: -8.0015563880
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1454610022 3.9581952187
|
||
2 0.2526382549 6.8746366193
|
||
3 0.2872082893 7.8153351085
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.856095385753984
|
||
@@ 1 2 -7.748918133096872
|
||
@@ 1 3 -7.714348098660422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9582 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2063 %
|
||
|
||
Double Excitation Contribution : 3.7937 %
|
||
|
||
||T1||/||T2|| : 5.0358
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.936885 |
|
||
| 1 1 | 3 1 | 3 | | 0.256447 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.093040 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.119595 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.078892 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.063450 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
Printed all single excitations greater than 0.196170
|
||
|
||
Printed all double excitations greater than 0.038955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2664 %
|
||
|
||
Double Excitation Contribution : 2.7336 %
|
||
|
||
||T1||/||T2|| : 5.9650
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.969440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051240 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118033 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.034683 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.052257 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.056912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.197247
|
||
|
||
Printed all double excitations greater than 0.033067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9116 %
|
||
|
||
Double Excitation Contribution : 4.0884 %
|
||
|
||
||T1||/||T2|| : 4.8435
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.270281 |
|
||
| 1 1 | 3 1 | 3 | | 0.930349 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.102052 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.114707 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.082602 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.069639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9868
|
||
|
||
Printed all single excitations greater than 0.195869
|
||
|
||
Printed all double excitations greater than 0.040440
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1258981895 3.4258640069
|
||
2 0.2203824412 5.9969112796
|
||
3 0.2875091868 7.8235229450
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.875658198424216
|
||
@@ 1 2 -7.781173946801476
|
||
@@ 1 3 -7.714047201196918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4965 %
|
||
|
||
||T1||/||T2|| : 14.1565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.895636 |
|
||
| 1 1 | 2 1 | 2 | | -0.335345 |
|
||
| 1 1 | 3 1 | 3 | | 0.213245 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.040348 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037073 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.032897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199503
|
||
|
||
|
||
Printed all double excitations greater than 0.014093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4010 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5990 %
|
||
|
||
||T1||/||T2|| : 12.8816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.307605 |
|
||
| 1 1 | 2 1 | 2 | | 0.905544 |
|
||
| 1 1 | 3 1 | 3 | | 0.225361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.055702 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.018387 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.024358 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.018434 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.032316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
|
||
Printed all single excitations greater than 0.199400
|
||
|
||
|
||
Printed all double excitations greater than 0.015479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0457 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9543 %
|
||
|
||
||T1||/||T2|| : 10.1877
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.279426 |
|
||
| 1 1 | 3 1 | 3 | | 0.943135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036291 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039463 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.054496 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.041714 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.034314 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
|
||
Printed all single excitations greater than 0.199043
|
||
|
||
|
||
Printed all double excitations greater than 0.019538
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1827512291 4.9729139089
|
||
2 0.2880063128 7.8370504320
|
||
3 0.4538874161 12.3509048668
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.818805158901831
|
||
@@ 2 2 -7.713550075182941
|
||
@@ 2 3 -7.547668971891794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5039 %
|
||
|
||
Double Excitation Contribution : 4.4961 %
|
||
|
||
||T1||/||T2|| : 4.6088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.910395 |
|
||
| 2 1 | 2 1 | 2 | | -0.351402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.097167 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.122010 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.085948 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067094 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.047375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.195452
|
||
|
||
Printed all double excitations greater than 0.042408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0485 %
|
||
|
||
Double Excitation Contribution : 3.9515 %
|
||
|
||
||T1||/||T2|| : 4.9302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.353175 |
|
||
| 2 1 | 2 1 | 2 | | 0.913068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068319 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.083683 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.092782 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.094063 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.069989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.196009
|
||
|
||
Printed all double excitations greater than 0.039757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8836 %
|
||
|
||
Double Excitation Contribution : 3.1164 %
|
||
|
||
||T1||/||T2|| : 5.5757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.982377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047630 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.043327 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.059744 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084327 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.076520 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.076622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
Printed all single excitations greater than 0.196859
|
||
|
||
Printed all double excitations greater than 0.035306
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1636194829 4.4523126132
|
||
2 0.2760270722 7.5110787151
|
||
3 0.4072774810 11.0825840150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.837936905073649
|
||
@@ 2 2 -7.725529315723281
|
||
@@ 2 3 -7.594278906984895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5640 %
|
||
|
||
||T1||/||T2|| : 13.2780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.857513 |
|
||
| 2 1 | 2 1 | 2 | | -0.470178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029983 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044742 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029689 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199435
|
||
|
||
|
||
Printed all double excitations greater than 0.015020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8241 %
|
||
|
||
||T1||/||T2|| : 10.9700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.494337 |
|
||
| 2 1 | 2 1 | 2 | | 0.843914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027511 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039658 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024032 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020476 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.031740 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.042920 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.029188 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199174
|
||
|
||
|
||
Printed all double excitations greater than 0.018156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6104 %
|
||
|
||
||T1||/||T2|| : 12.7601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.250682 |
|
||
| 2 1 | 3 1 | 3 | | -0.960895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021146 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019113 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.034558 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.039758 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031042 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199389
|
||
|
||
|
||
Printed all double excitations greater than 0.015626
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1827512291 4.9729139089
|
||
2 0.2880063128 7.8370504320
|
||
3 0.4538874161 12.3509048668
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.818805158901831
|
||
@@ 3 2 -7.713550075182940
|
||
@@ 3 3 -7.547668971891794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5039 %
|
||
|
||
Double Excitation Contribution : 4.4961 %
|
||
|
||
||T1||/||T2|| : 4.6088
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.910395 |
|
||
| 3 1 | 2 1 | 2 | | -0.351402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.097167 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.122010 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.085948 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.067094 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.047375 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
Printed all single excitations greater than 0.195452
|
||
|
||
Printed all double excitations greater than 0.042408
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.8371 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0485 %
|
||
|
||
Double Excitation Contribution : 3.9515 %
|
||
|
||
||T1||/||T2|| : 4.9302
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.353175 |
|
||
| 3 1 | 2 1 | 2 | | 0.913068 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.068319 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.083683 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.092782 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.094063 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.069989 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.196009
|
||
|
||
Printed all double excitations greater than 0.039757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3509 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8836 %
|
||
|
||
Double Excitation Contribution : 3.1164 %
|
||
|
||
||T1||/||T2|| : 5.5757
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.982377 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047630 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.043327 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.059744 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.084327 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.076520 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.076622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
Printed all single excitations greater than 0.196859
|
||
|
||
Printed all double excitations greater than 0.035306
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1636194829 4.4523126132
|
||
2 0.2760270722 7.5110787151
|
||
3 0.4072774810 11.0825840150
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.837936905073649
|
||
@@ 3 2 -7.725529315723282
|
||
@@ 3 3 -7.594278906984895
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4360 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5640 %
|
||
|
||
||T1||/||T2|| : 13.2780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.857513 |
|
||
| 3 1 | 2 1 | 2 | | -0.470178 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.029983 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.044742 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.029689 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.029796 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199435
|
||
|
||
|
||
Printed all double excitations greater than 0.015020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5111 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8241 %
|
||
|
||
||T1||/||T2|| : 10.9700
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.494337 |
|
||
| 3 1 | 2 1 | 2 | | 0.843914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.027511 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.039658 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.024032 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.020476 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.031740 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.042920 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.029188 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.027689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199174
|
||
|
||
|
||
Printed all double excitations greater than 0.018156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3896 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6104 %
|
||
|
||
||T1||/||T2|| : 12.7601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.250682 |
|
||
| 3 1 | 3 1 | 3 | | -0.960895 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.021146 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.019113 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.034558 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.039758 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.031042 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.025703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.199389
|
||
|
||
|
||
Printed all double excitations greater than 0.015626
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4407790511 11.9942081122
|
||
2 0.7075205190 19.2526126778
|
||
3 0.8445995383 22.9827225415
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.560777336827965
|
||
@@ 4 2 -7.294035869007815
|
||
@@ 4 3 -7.156956849618645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3322 %
|
||
|
||
Double Excitation Contribution : 4.6678 %
|
||
|
||
||T1||/||T2|| : 4.5192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.976382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.051812 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.044143 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.044143 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.053483 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.088139 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.101632 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.100600 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.069557 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
Printed all single excitations greater than 0.976382
|
||
|
||
Printed all double excitations greater than 0.043210
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2526 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2315 %
|
||
|
||
Double Excitation Contribution : 99.7685 %
|
||
|
||
||T1||/||T2|| : 0.0482
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.048111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
Printed all single excitations greater than 0.009622
|
||
|
||
Printed all double excitations greater than 0.199768
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.707112 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.707102 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4392628496 11.9529501686
|
||
2 0.7068403547 19.2341044664
|
||
3 0.8445995757 22.9827235593
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.562293538401598
|
||
@@ 4 2 -7.294716033280171
|
||
@@ 4 3 -7.156956812215947
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6215 %
|
||
|
||
||T1||/||T2|| : 12.6457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.996888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.035050 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.045931 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.037782 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.034638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.996888
|
||
|
||
|
||
Printed all double excitations greater than 0.015766
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2341 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9827 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0007
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0015563879645377
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0073443275004212
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0097278110261936
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0098485408859368
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0099142533698977
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0099072111120666
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0099059204322867
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0099080896120292
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0099086425051151
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0099085935402119
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0099085742836795
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0099085771470513
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.009908577147
|
||
Final 2-norm of the CC vector function: 3.45311188D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9783867459
|
||
|
||
Total RSTAR energy: -8.0015563880
|
||
|
||
Total CCSD energy: -8.0099085771
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
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 0.1362226449 3.7068067272
|
||
2 0.2433663017 6.6223339385
|
||
3 0.2803915393 7.6298419053
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.873685932292780
|
||
@@ 1 2 -7.766542275475977
|
||
@@ 1 3 -7.729517037839376
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0944 %
|
||
|
||
Double Excitation Contribution : 8.9056 %
|
||
|
||
||T1||/||T2|| : 3.1983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.907891 |
|
||
| 1 1 | 3 1 | 3 | | 0.255141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190887
|
||
|
||
Printed all double excitations greater than 0.059684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9519 %
|
||
|
||
Double Excitation Contribution : 7.0481 %
|
||
|
||
||T1||/||T2|| : 3.6315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.942630 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090591 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.168473 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.103697 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056745 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.117056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.192823
|
||
|
||
Printed all double excitations greater than 0.053097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7074 %
|
||
|
||
Double Excitation Contribution : 8.2926 %
|
||
|
||
||T1||/||T2|| : 3.3255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.277940 |
|
||
| 1 1 | 3 1 | 3 | | 0.903857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117277 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.159225 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.132229 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.128465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.191528
|
||
|
||
Printed all double excitations greater than 0.057594
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
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 0.1229438128 3.3454713255
|
||
2 0.2172469730 5.9115908519
|
||
3 0.2800220791 7.6197883803
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.886964764376322
|
||
@@ 1 2 -7.792661604104429
|
||
@@ 1 3 -7.729886498096263
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2407 %
|
||
|
||
||T1||/||T2|| : 8.9220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.902991 |
|
||
| 1 1 | 2 1 | 2 | | -0.304256 |
|
||
| 1 1 | 3 1 | 3 | | 0.225425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.4435 %
|
||
|
||
||T1||/||T2|| : 8.2628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.252527 |
|
||
| 1 1 | 2 1 | 2 | | 0.919142 |
|
||
| 1 1 | 3 1 | 3 | | 0.222453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.078107 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024790 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044922 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025389 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.054736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198551
|
||
|
||
|
||
Printed all double excitations greater than 0.024030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2137 %
|
||
|
||
||T1||/||T2|| : 6.6463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.288019 |
|
||
| 1 1 | 3 1 | 3 | | 0.932616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038649 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059020 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.080340 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.067039 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.197774
|
||
|
||
|
||
Printed all double excitations greater than 0.029757
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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 0.1735458308 4.7224222802
|
||
2 0.2794900602 7.6053114100
|
||
3 0.4440903119 12.0843121024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.836362746336922
|
||
@@ 2 2 -7.730418516981256
|
||
@@ 2 3 -7.565818265197770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5655 %
|
||
|
||
Double Excitation Contribution : 9.4345 %
|
||
|
||
||T1||/||T2|| : 3.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.878892 |
|
||
| 2 1 | 2 1 | 2 | | -0.360331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190332
|
||
|
||
Printed all double excitations greater than 0.061431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2442 %
|
||
|
||
Double Excitation Contribution : 8.7558 %
|
||
|
||
||T1||/||T2|| : 3.2282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.370253 |
|
||
| 2 1 | 2 1 | 2 | | 0.879265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.191044
|
||
|
||
Printed all double excitations greater than 0.059181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6423 %
|
||
|
||
Double Excitation Contribution : 8.3577 %
|
||
|
||
||T1||/||T2|| : 3.3113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.954090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191460
|
||
|
||
Printed all double excitations greater than 0.057819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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 0.1581738861 4.3041303861
|
||
2 0.2695768453 7.3355591109
|
||
3 0.4009055437 10.9091947828
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.851734691069072
|
||
@@ 2 2 -7.740331731872596
|
||
@@ 2 3 -7.609003033400968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
|
||
|
||
||T1||/||T2|| : 7.5846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.856823 |
|
||
| 2 1 | 2 1 | 2 | | -0.464228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
|
||
|
||
||T1||/||T2|| : 6.9698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.482995 |
|
||
| 2 1 | 2 1 | 2 | | 0.846146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.197973
|
||
|
||
|
||
Printed all double excitations greater than 0.028405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8331 %
|
||
|
||
||T1||/||T2|| : 7.3179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.221760 |
|
||
| 2 1 | 3 1 | 3 | | -0.962366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198158
|
||
|
||
|
||
Printed all double excitations greater than 0.027079
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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 0.1735458308 4.7224222802
|
||
2 0.2794900602 7.6053114100
|
||
3 0.4440903119 12.0843121024
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.836362746336922
|
||
@@ 3 2 -7.730418516981256
|
||
@@ 3 3 -7.565818265197770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5655 %
|
||
|
||
Double Excitation Contribution : 9.4345 %
|
||
|
||
||T1||/||T2|| : 3.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.878892 |
|
||
| 3 1 | 2 1 | 2 | | -0.360331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190332
|
||
|
||
Printed all double excitations greater than 0.061431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2442 %
|
||
|
||
Double Excitation Contribution : 8.7558 %
|
||
|
||
||T1||/||T2|| : 3.2282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.370253 |
|
||
| 3 1 | 2 1 | 2 | | 0.879265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.191044
|
||
|
||
Printed all double excitations greater than 0.059181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6423 %
|
||
|
||
Double Excitation Contribution : 8.3577 %
|
||
|
||
||T1||/||T2|| : 3.3113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.954090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191460
|
||
|
||
Printed all double excitations greater than 0.057819
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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 0.1581738861 4.3041303861
|
||
2 0.2695768453 7.3355591109
|
||
3 0.4009055437 10.9091947828
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.851734691069073
|
||
@@ 3 2 -7.740331731872597
|
||
@@ 3 3 -7.609003033400967
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
|
||
|
||
||T1||/||T2|| : 7.5846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.856823 |
|
||
| 3 1 | 2 1 | 2 | | -0.464228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
|
||
|
||
||T1||/||T2|| : 6.9698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.482995 |
|
||
| 3 1 | 2 1 | 2 | | 0.846146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.197973
|
||
|
||
|
||
Printed all double excitations greater than 0.028405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8331 %
|
||
|
||
||T1||/||T2|| : 7.3179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.221760 |
|
||
| 3 1 | 3 1 | 3 | | -0.962366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198158
|
||
|
||
|
||
Printed all double excitations greater than 0.027079
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
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 0.4286771980 11.6648999360
|
||
2 0.5959991852 16.2179628164
|
||
3 0.6923245062 18.8391081360
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.581231379176337
|
||
@@ 4 2 -7.413909391981162
|
||
@@ 4 3 -7.317584070952265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3528 %
|
||
|
||
Double Excitation Contribution : 10.6472 %
|
||
|
||
||T1||/||T2|| : 2.8969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.945266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.189053
|
||
|
||
Printed all double excitations greater than 0.065260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9312 %
|
||
|
||
Double Excitation Contribution : 99.0688 %
|
||
|
||
||T1||/||T2|| : 0.0969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.096498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.565196 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.437860 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.256007 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.437860 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.227603 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.256007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.096498
|
||
|
||
Printed all double excitations greater than 0.199067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.630397 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305803 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.630396 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
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 0.4294622527 11.6862623620
|
||
2 0.5798482128 15.7784725008
|
||
3 0.6972804505 18.9739662398
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.580446324443574
|
||
@@ 4 2 -7.430060364389851
|
||
@@ 4 3 -7.312628126678413
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1087 %
|
||
|
||
||T1||/||T2|| : 6.8135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.989401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.989401
|
||
|
||
|
||
Printed all double excitations greater than 0.029042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.556337 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.442676 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.272671 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.442683 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.266490 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.272660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.8170 %
|
||
|
||
||T1||/||T2|| : 0.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.042775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628733 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302575 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628752 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.042775
|
||
|
||
|
||
Printed all double excitations greater than 0.199817
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0099085771470513
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0099085815555728
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.009908581556
|
||
Final 2-norm of the CC vector function: 1.06362153D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9783867459
|
||
|
||
Total RSTAR energy: -8.0099085771
|
||
|
||
Total CC3 energy: -8.0099085816
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
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= 0.280392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1362226549 3.7068070003
|
||
2 0.2433663038 6.6223339971
|
||
3 0.2803915438 7.6298420288
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.873685926664803
|
||
@@ 1 2 -7.766542277731689
|
||
@@ 1 3 -7.729517037708609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0944 %
|
||
|
||
Double Excitation Contribution : 8.9056 %
|
||
|
||
||T1||/||T2|| : 3.1983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.907891 |
|
||
| 1 1 | 3 1 | 3 | | 0.255141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190887
|
||
|
||
Printed all double excitations greater than 0.059684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9519 %
|
||
|
||
Double Excitation Contribution : 7.0481 %
|
||
|
||
||T1||/||T2|| : 3.6315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.942631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090591 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.168473 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.103697 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056745 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.117056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.192823
|
||
|
||
Printed all double excitations greater than 0.053097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7074 %
|
||
|
||
Double Excitation Contribution : 8.2926 %
|
||
|
||
||T1||/||T2|| : 3.3255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.277940 |
|
||
| 1 1 | 3 1 | 3 | | 0.903857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117277 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.159225 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.132229 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.128465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.191528
|
||
|
||
Printed all double excitations greater than 0.057594
|
||
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= 0.280392
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136223 3.706807
|
||
2 0.243366 6.622334
|
||
3 0.280392 7.629842
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.729517037708609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0944 %
|
||
|
||
Double Excitation Contribution : 8.9056 %
|
||
|
||
||T1||/||T2|| : 3.1983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.907891 |
|
||
| 1 1 | 3 1 | 3 | | 0.255141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190887
|
||
|
||
Printed all double excitations greater than 0.059684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9519 %
|
||
|
||
Double Excitation Contribution : 7.0481 %
|
||
|
||
||T1||/||T2|| : 3.6315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.942631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090591 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.168473 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.103697 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056745 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.117056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.192823
|
||
|
||
Printed all double excitations greater than 0.053097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6298 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7074 %
|
||
|
||
Double Excitation Contribution : 8.2926 %
|
||
|
||
||T1||/||T2|| : 3.3255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.277940 |
|
||
| 1 1 | 3 1 | 3 | | 0.903857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.117277 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.159225 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.132229 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | 31 | -0.128465 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9835
|
||
|
||
Printed all single excitations greater than 0.191528
|
||
|
||
Printed all double excitations greater than 0.057594
|
||
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= 0.243366
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136223 3.706807
|
||
2 0.243366 6.622334
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.766542277731689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0944 %
|
||
|
||
Double Excitation Contribution : 8.9056 %
|
||
|
||
||T1||/||T2|| : 3.1983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.907891 |
|
||
| 1 1 | 3 1 | 3 | | 0.255141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190887
|
||
|
||
Printed all double excitations greater than 0.059684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9519 %
|
||
|
||
Double Excitation Contribution : 7.0481 %
|
||
|
||
||T1||/||T2|| : 3.6315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.942631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.090591 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.168473 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.103697 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.056745 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | -0.117056 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
Printed all single excitations greater than 0.192823
|
||
|
||
Printed all double excitations greater than 0.053097
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.136223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.136223 3.706807
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.873685926664803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7068 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0944 %
|
||
|
||
Double Excitation Contribution : 8.9056 %
|
||
|
||
||T1||/||T2|| : 3.1983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.907891 |
|
||
| 1 1 | 3 1 | 3 | | 0.255141 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.115952 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.175944 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.135042 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | 29 | -0.124068 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9836
|
||
|
||
Printed all single excitations greater than 0.190887
|
||
|
||
Printed all double excitations greater than 0.059684
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
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= 0.280022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1229438133 3.3454713401
|
||
2 0.2172469814 5.9115910798
|
||
3 0.2800220848 7.6197885378
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.886964768250469
|
||
@@ 1 2 -7.792661600138196
|
||
@@ 1 3 -7.729886496716324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2407 %
|
||
|
||
||T1||/||T2|| : 8.9220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.902991 |
|
||
| 1 1 | 2 1 | 2 | | -0.304256 |
|
||
| 1 1 | 3 1 | 3 | | 0.225425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.4435 %
|
||
|
||
||T1||/||T2|| : 8.2628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.252527 |
|
||
| 1 1 | 2 1 | 2 | | 0.919142 |
|
||
| 1 1 | 3 1 | 3 | | 0.222453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.078107 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024790 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044922 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025389 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.054736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198551
|
||
|
||
|
||
Printed all double excitations greater than 0.024030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2137 %
|
||
|
||
||T1||/||T2|| : 6.6463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.288019 |
|
||
| 1 1 | 3 1 | 3 | | 0.932616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038649 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059020 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.080340 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.067039 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.197774
|
||
|
||
|
||
Printed all double excitations greater than 0.029757
|
||
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= 0.280022
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122944 3.345471
|
||
2 0.217247 5.911591
|
||
3 0.280022 7.619789
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.729886496716324
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2407 %
|
||
|
||
||T1||/||T2|| : 8.9220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.902991 |
|
||
| 1 1 | 2 1 | 2 | | -0.304256 |
|
||
| 1 1 | 3 1 | 3 | | 0.225425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.4435 %
|
||
|
||
||T1||/||T2|| : 8.2628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.252527 |
|
||
| 1 1 | 2 1 | 2 | | 0.919142 |
|
||
| 1 1 | 3 1 | 3 | | 0.222453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.078107 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024790 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044922 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025389 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.054736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198551
|
||
|
||
|
||
Printed all double excitations greater than 0.024030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7863 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2137 %
|
||
|
||
||T1||/||T2|| : 6.6463
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.288019 |
|
||
| 1 1 | 3 1 | 3 | | 0.932616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038649 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.059020 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.080340 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.067039 |
|
||
| 1 1 1 1 | 8 3 1 1 | 8 3 | (-) 31 | -0.065536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.197774
|
||
|
||
|
||
Printed all double excitations greater than 0.029757
|
||
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= 0.217247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122944 3.345471
|
||
2 0.217247 5.911591
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.792661600138195
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2407 %
|
||
|
||
||T1||/||T2|| : 8.9220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.902991 |
|
||
| 1 1 | 2 1 | 2 | | -0.304256 |
|
||
| 1 1 | 3 1 | 3 | | 0.225425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022277
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5565 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.4435 %
|
||
|
||
||T1||/||T2|| : 8.2628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.252527 |
|
||
| 1 1 | 2 1 | 2 | | 0.919142 |
|
||
| 1 1 | 3 1 | 3 | | 0.222453 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.078107 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.024790 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.044922 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.025389 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | -0.054736 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
|
||
Printed all single excitations greater than 0.198551
|
||
|
||
|
||
Printed all double excitations greater than 0.024030
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122944
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122944 3.345471
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.886964768250469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7593 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2407 %
|
||
|
||
||T1||/||T2|| : 8.9220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.902991 |
|
||
| 1 1 | 2 1 | 2 | | -0.304256 |
|
||
| 1 1 | 3 1 | 3 | | 0.225425 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.059492 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.056079 |
|
||
| 1 1 1 1 | 8 1 1 1 | 8 1 | (-) 29 | -0.059712 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198755
|
||
|
||
|
||
Printed all double excitations greater than 0.022277
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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= 0.444090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1735458350 4.7224223950
|
||
2 0.2794900645 7.6053115273
|
||
3 0.4440903160 12.0843122113
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.836362746526009
|
||
@@ 2 2 -7.730418517078958
|
||
@@ 2 3 -7.565818265602521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5655 %
|
||
|
||
Double Excitation Contribution : 9.4345 %
|
||
|
||
||T1||/||T2|| : 3.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.878892 |
|
||
| 2 1 | 2 1 | 2 | | -0.360331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190332
|
||
|
||
Printed all double excitations greater than 0.061431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2442 %
|
||
|
||
Double Excitation Contribution : 8.7558 %
|
||
|
||
||T1||/||T2|| : 3.2282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.370253 |
|
||
| 2 1 | 2 1 | 2 | | 0.879265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.191044
|
||
|
||
Printed all double excitations greater than 0.059181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6423 %
|
||
|
||
Double Excitation Contribution : 8.3577 %
|
||
|
||
||T1||/||T2|| : 3.3113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.954090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191460
|
||
|
||
Printed all double excitations greater than 0.057819
|
||
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= 0.444090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173546 4.722422
|
||
2 0.279490 7.605312
|
||
3 0.444090 12.084312
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.565818265602521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5655 %
|
||
|
||
Double Excitation Contribution : 9.4345 %
|
||
|
||
||T1||/||T2|| : 3.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.878892 |
|
||
| 2 1 | 2 1 | 2 | | -0.360331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190332
|
||
|
||
Printed all double excitations greater than 0.061431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2442 %
|
||
|
||
Double Excitation Contribution : 8.7558 %
|
||
|
||
||T1||/||T2|| : 3.2282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.370253 |
|
||
| 2 1 | 2 1 | 2 | | 0.879265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.191044
|
||
|
||
Printed all double excitations greater than 0.059181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6423 %
|
||
|
||
Double Excitation Contribution : 8.3577 %
|
||
|
||
||T1||/||T2|| : 3.3113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.954090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191460
|
||
|
||
Printed all double excitations greater than 0.057819
|
||
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= 0.279490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173546 4.722422
|
||
2 0.279490 7.605312
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.730418517078958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5655 %
|
||
|
||
Double Excitation Contribution : 9.4345 %
|
||
|
||
||T1||/||T2|| : 3.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.878892 |
|
||
| 2 1 | 2 1 | 2 | | -0.360331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190332
|
||
|
||
Printed all double excitations greater than 0.061431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2442 %
|
||
|
||
Double Excitation Contribution : 8.7558 %
|
||
|
||
||T1||/||T2|| : 3.2282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.370253 |
|
||
| 2 1 | 2 1 | 2 | | 0.879265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.191044
|
||
|
||
Printed all double excitations greater than 0.059181
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173546 4.722422
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.836362746526009
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5655 %
|
||
|
||
Double Excitation Contribution : 9.4345 %
|
||
|
||
||T1||/||T2|| : 3.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.878892 |
|
||
| 2 1 | 2 1 | 2 | | -0.360331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190332
|
||
|
||
Printed all double excitations greater than 0.061431
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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= 0.400906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1581738914 4.3041305297
|
||
2 0.2695768508 7.3355592600
|
||
3 0.4009055500 10.9091949537
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.851734690199463
|
||
@@ 2 2 -7.740331730800486
|
||
@@ 2 3 -7.609003031529675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
|
||
|
||
||T1||/||T2|| : 7.5846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.856823 |
|
||
| 2 1 | 2 1 | 2 | | -0.464228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
|
||
|
||
||T1||/||T2|| : 6.9698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.482995 |
|
||
| 2 1 | 2 1 | 2 | | 0.846146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.197973
|
||
|
||
|
||
Printed all double excitations greater than 0.028405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8331 %
|
||
|
||
||T1||/||T2|| : 7.3179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.221760 |
|
||
| 2 1 | 3 1 | 3 | | -0.962366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198158
|
||
|
||
|
||
Printed all double excitations greater than 0.027079
|
||
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= 0.400906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158174 4.304131
|
||
2 0.269577 7.335559
|
||
3 0.400906 10.909195
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.609003031529675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
|
||
|
||
||T1||/||T2|| : 7.5846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.856823 |
|
||
| 2 1 | 2 1 | 2 | | -0.464228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
|
||
|
||
||T1||/||T2|| : 6.9698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.482995 |
|
||
| 2 1 | 2 1 | 2 | | 0.846146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.197973
|
||
|
||
|
||
Printed all double excitations greater than 0.028405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8331 %
|
||
|
||
||T1||/||T2|| : 7.3179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.221760 |
|
||
| 2 1 | 3 1 | 3 | | -0.962366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 |
|
||
| 2 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198158
|
||
|
||
|
||
Printed all double excitations greater than 0.027079
|
||
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= 0.269577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158174 4.304131
|
||
2 0.269577 7.335559
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.740331730800486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
|
||
|
||
||T1||/||T2|| : 7.5846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.856823 |
|
||
| 2 1 | 2 1 | 2 | | -0.464228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
|
||
|
||
||T1||/||T2|| : 6.9698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.482995 |
|
||
| 2 1 | 2 1 | 2 | | 0.846146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.197973
|
||
|
||
|
||
Printed all double excitations greater than 0.028405
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158174 4.304131
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.851734690199463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
|
||
|
||
||T1||/||T2|| : 7.5846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.856823 |
|
||
| 2 1 | 2 1 | 2 | | -0.464228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
|
||
| 2 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026143
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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= 0.444090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1735458350 4.7224223950
|
||
2 0.2794900645 7.6053115273
|
||
3 0.4440903160 12.0843122113
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.836362746526008
|
||
@@ 3 2 -7.730418517078958
|
||
@@ 3 3 -7.565818265602521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5655 %
|
||
|
||
Double Excitation Contribution : 9.4345 %
|
||
|
||
||T1||/||T2|| : 3.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.878892 |
|
||
| 3 1 | 2 1 | 2 | | -0.360331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190332
|
||
|
||
Printed all double excitations greater than 0.061431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2442 %
|
||
|
||
Double Excitation Contribution : 8.7558 %
|
||
|
||
||T1||/||T2|| : 3.2282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.370253 |
|
||
| 3 1 | 2 1 | 2 | | 0.879265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.191044
|
||
|
||
Printed all double excitations greater than 0.059181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6423 %
|
||
|
||
Double Excitation Contribution : 8.3577 %
|
||
|
||
||T1||/||T2|| : 3.3113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.954090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191460
|
||
|
||
Printed all double excitations greater than 0.057819
|
||
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= 0.444090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173546 4.722422
|
||
2 0.279490 7.605312
|
||
3 0.444090 12.084312
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.565818265602521
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5655 %
|
||
|
||
Double Excitation Contribution : 9.4345 %
|
||
|
||
||T1||/||T2|| : 3.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.878892 |
|
||
| 3 1 | 2 1 | 2 | | -0.360331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190332
|
||
|
||
Printed all double excitations greater than 0.061431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2442 %
|
||
|
||
Double Excitation Contribution : 8.7558 %
|
||
|
||
||T1||/||T2|| : 3.2282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.370253 |
|
||
| 3 1 | 2 1 | 2 | | 0.879265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.191044
|
||
|
||
Printed all double excitations greater than 0.059181
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6423 %
|
||
|
||
Double Excitation Contribution : 8.3577 %
|
||
|
||
||T1||/||T2|| : 3.3113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.954090 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.105551 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.159910 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | 0.139896 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | 26 | -0.143448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.191460
|
||
|
||
Printed all double excitations greater than 0.057819
|
||
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= 0.279490
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173546 4.722422
|
||
2 0.279490 7.605312
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.730418517078957
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5655 %
|
||
|
||
Double Excitation Contribution : 9.4345 %
|
||
|
||
||T1||/||T2|| : 3.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.878892 |
|
||
| 3 1 | 2 1 | 2 | | -0.360331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190332
|
||
|
||
Printed all double excitations greater than 0.061431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6053 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2442 %
|
||
|
||
Double Excitation Contribution : 8.7558 %
|
||
|
||
||T1||/||T2|| : 3.2282
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.370253 |
|
||
| 3 1 | 2 1 | 2 | | 0.879265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.076283 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.119826 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.144344 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.142983 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 17 | -0.127501 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.191044
|
||
|
||
Printed all double excitations greater than 0.059181
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.173546
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.173546 4.722422
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.836362746526008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5655 %
|
||
|
||
Double Excitation Contribution : 9.4345 %
|
||
|
||
||T1||/||T2|| : 3.0983
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.878892 |
|
||
| 3 1 | 2 1 | 2 | | -0.360331 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.119348 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.163139 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.128085 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.126354 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.065851 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.070346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
Printed all single excitations greater than 0.190332
|
||
|
||
Printed all double excitations greater than 0.061431
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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= 0.400906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1581738914 4.3041305297
|
||
2 0.2695768508 7.3355592600
|
||
3 0.4009055500 10.9091949537
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.851734690199463
|
||
@@ 3 2 -7.740331730800486
|
||
@@ 3 3 -7.609003031529675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
|
||
|
||
||T1||/||T2|| : 7.5846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.856823 |
|
||
| 3 1 | 2 1 | 2 | | -0.464228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
|
||
|
||
||T1||/||T2|| : 6.9698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.482995 |
|
||
| 3 1 | 2 1 | 2 | | 0.846146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.197973
|
||
|
||
|
||
Printed all double excitations greater than 0.028405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8331 %
|
||
|
||
||T1||/||T2|| : 7.3179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.221760 |
|
||
| 3 1 | 3 1 | 3 | | -0.962366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198158
|
||
|
||
|
||
Printed all double excitations greater than 0.027079
|
||
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= 0.400906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158174 4.304131
|
||
2 0.269577 7.335559
|
||
3 0.400906 10.909195
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.609003031529675
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
|
||
|
||
||T1||/||T2|| : 7.5846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.856823 |
|
||
| 3 1 | 2 1 | 2 | | -0.464228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
|
||
|
||
||T1||/||T2|| : 6.9698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.482995 |
|
||
| 3 1 | 2 1 | 2 | | 0.846146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.197973
|
||
|
||
|
||
Printed all double excitations greater than 0.028405
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.9092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8331 %
|
||
|
||
||T1||/||T2|| : 7.3179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.221760 |
|
||
| 3 1 | 3 1 | 3 | | -0.962366 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030660 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.029155 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.027901 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.060376 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.071023 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.054744 |
|
||
| 3 1 1 1 | 2 7 1 1 | 2 7 | (-) 26 | -0.050276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.198158
|
||
|
||
|
||
Printed all double excitations greater than 0.027079
|
||
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= 0.269577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158174 4.304131
|
||
2 0.269577 7.335559
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.740331730800486
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
|
||
|
||
||T1||/||T2|| : 7.5846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.856823 |
|
||
| 3 1 | 2 1 | 2 | | -0.464228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0170 %
|
||
|
||
||T1||/||T2|| : 6.9698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.482995 |
|
||
| 3 1 | 2 1 | 2 | | 0.846146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031997 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047436 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034381 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.037245 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.050696 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.070030 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.053582 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | 0.053821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9840
|
||
|
||
|
||
Printed all single excitations greater than 0.197973
|
||
|
||
|
||
Printed all double excitations greater than 0.028405
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.158174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.158174 4.304131
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.851734690199463
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.7087 %
|
||
|
||
||T1||/||T2|| : 7.5846
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.856823 |
|
||
| 3 1 | 2 1 | 2 | | -0.464228 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049088 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.070256 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.053242 |
|
||
| 3 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.056422 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.030163 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.027651 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 17 | -0.026885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
|
||
Printed all single excitations greater than 0.198284
|
||
|
||
|
||
Printed all double excitations greater than 0.026143
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
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= 0.692325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4286772021 11.6649000496
|
||
2 0.5959991896 16.2179629384
|
||
3 0.6923245106 18.8391082560
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.581231379412727
|
||
@@ 4 2 -7.413909391905861
|
||
@@ 4 3 -7.317584070952272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3528 %
|
||
|
||
Double Excitation Contribution : 10.6472 %
|
||
|
||
||T1||/||T2|| : 2.8969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.945266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.945266
|
||
|
||
Printed all double excitations greater than 0.065260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9312 %
|
||
|
||
Double Excitation Contribution : 99.0688 %
|
||
|
||
||T1||/||T2|| : 0.0969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.096498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.565196 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.437860 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.256007 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.437860 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.227603 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.256007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.096498
|
||
|
||
Printed all double excitations greater than 0.199067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.630397 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305803 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.630396 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.692325
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428677 11.664900
|
||
2 0.595999 16.217963
|
||
3 0.692325 18.839108
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.317584070952272
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3528 %
|
||
|
||
Double Excitation Contribution : 10.6472 %
|
||
|
||
||T1||/||T2|| : 2.8969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.945266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.945266
|
||
|
||
Printed all double excitations greater than 0.065260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9312 %
|
||
|
||
Double Excitation Contribution : 99.0688 %
|
||
|
||
||T1||/||T2|| : 0.0969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.096498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.565196 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.437860 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.256007 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.437860 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.227603 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.256007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.096498
|
||
|
||
Printed all double excitations greater than 0.199067
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8391 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.630397 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.305803 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.630396 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.305804 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.595999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428677 11.664900
|
||
2 0.595999 16.217963
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.413909391905861
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3528 %
|
||
|
||
Double Excitation Contribution : 10.6472 %
|
||
|
||
||T1||/||T2|| : 2.8969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.945266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.945266
|
||
|
||
Printed all double excitations greater than 0.065260
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9312 %
|
||
|
||
Double Excitation Contribution : 99.0688 %
|
||
|
||
||T1||/||T2|| : 0.0969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.096498 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.565196 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.437860 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.256007 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.437860 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.227603 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.256007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9461
|
||
|
||
Printed all single excitations greater than 0.096498
|
||
|
||
Printed all double excitations greater than 0.199067
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.428677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.428677 11.664900
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.581231379412727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.3528 %
|
||
|
||
Double Excitation Contribution : 10.6472 %
|
||
|
||
||T1||/||T2|| : 2.8969
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.945266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.070189 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | 0.116944 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | -0.157568 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.134482 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | 24 | -0.129451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
Printed all single excitations greater than 0.945266
|
||
|
||
Printed all double excitations greater than 0.065260
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
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= 0.697280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4294622585 11.6862625201
|
||
2 0.5798482172 15.7784726208
|
||
3 0.6972804549 18.9739663599
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.580446323042962
|
||
@@ 4 2 -7.430060364389857
|
||
@@ 4 3 -7.312628126674165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1087 %
|
||
|
||
||T1||/||T2|| : 6.8135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.989401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.989401
|
||
|
||
|
||
Printed all double excitations greater than 0.029042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.556337 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.442676 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.272671 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.442683 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.266490 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.272660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.8170 %
|
||
|
||
||T1||/||T2|| : 0.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.042775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628733 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302575 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628752 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.008555
|
||
|
||
|
||
Printed all double excitations greater than 0.199817
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.697280
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.429462 11.686263
|
||
2 0.579848 15.778473
|
||
3 0.697280 18.973966
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.312628126674165
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1087 %
|
||
|
||
||T1||/||T2|| : 6.8135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.989401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.989401
|
||
|
||
|
||
Printed all double excitations greater than 0.029042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.556337 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.442676 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.272671 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.442683 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.266490 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.272660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9740 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1830 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.8170 %
|
||
|
||
||T1||/||T2|| : 0.0428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.042775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.628733 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.302575 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.628752 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.302547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.042775
|
||
|
||
|
||
Printed all double excitations greater than 0.199817
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.579848
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.429462 11.686263
|
||
2 0.579848 15.778473
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.430060364389858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1087 %
|
||
|
||
||T1||/||T2|| : 6.8135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.989401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.989401
|
||
|
||
|
||
Printed all double excitations greater than 0.029042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.7785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.556337 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.442676 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.272671 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.442683 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.266490 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.272660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9598
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.429462
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.429462 11.686263
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.580446323042962
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6863 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8913 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1087 %
|
||
|
||
||T1||/||T2|| : 6.8135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.989401 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | -0.062134 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | 0.083050 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.069781 |
|
||
| 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 24 | 0.067911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.989401
|
||
|
||
|
||
Printed all double excitations greater than 0.029042
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9783867459
|
||
Total MP2 energy: -8.0014516781
|
||
Total CC2 energy: -8.0015563880
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1454610 | 3.95820 | 31925.000 | 96.21 |
|
||
| ^1A1 | 2 | 0.2526383 | 6.87464 | 55447.687 | 97.27 |
|
||
| ^1A1 | 3 | 0.2872083 | 7.81534 | 63034.933 | 95.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1258982 | 3.42586 | 27631.458 | 99.50 |
|
||
| ^3A1 | 2 | 0.2203824 | 5.99691 | 48368.355 | 99.40 |
|
||
| ^3A1 | 3 | 0.2875092 | 7.82352 | 63100.972 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1827512 | 4.97291 | 40109.258 | 95.50 |
|
||
| ^1B1 | 2 | 0.2880063 | 7.83705 | 63210.079 | 96.05 |
|
||
| ^1B1 | 3 | 0.4538874 | 12.35090 | 99616.772 | 96.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1636195 | 4.45231 | 35910.325 | 99.44 |
|
||
| ^3B1 | 2 | 0.2760271 | 7.51108 | 60580.939 | 99.18 |
|
||
| ^3B1 | 3 | 0.4072775 | 11.08258 | 89387.074 | 99.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1827512 | 4.97291 | 40109.258 | 95.50 |
|
||
| ^1B2 | 2 | 0.2880063 | 7.83705 | 63210.079 | 96.05 |
|
||
| ^1B2 | 3 | 0.4538874 | 12.35090 | 99616.772 | 96.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1636195 | 4.45231 | 35910.325 | 99.44 |
|
||
| ^3B2 | 2 | 0.2760271 | 7.51108 | 60580.939 | 99.18 |
|
||
| ^3B2 | 3 | 0.4072775 | 11.08258 | 89387.074 | 99.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4407791 | 11.99421 | 96739.819 | 95.33 |
|
||
| ^1A2 | 2 | 0.7075205 | 19.25261 | 155282.804 | 0.23 |
|
||
| ^1A2 | 3 | 0.8445995 | 22.98272 | 185368.171 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4392628 | 11.95295 | 96407.051 | 99.38 |
|
||
| ^3A2 | 2 | 0.7068404 | 19.23410 | 155133.525 | 0.00 |
|
||
| ^3A2 | 3 | 0.8445996 | 22.98272 | 185368.179 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8560953858
|
||
2 ^1A1 -7.7489181331
|
||
3 ^1A1 -7.7143480987
|
||
1 ^3A1 -7.8756581984
|
||
2 ^3A1 -7.7811739468
|
||
3 ^3A1 -7.7140472012
|
||
1 ^1B1 -7.8188051589
|
||
2 ^1B1 -7.7135500752
|
||
3 ^1B1 -7.5476689719
|
||
1 ^3B1 -7.8379369051
|
||
2 ^3B1 -7.7255293157
|
||
3 ^3B1 -7.5942789070
|
||
1 ^1B2 -7.8188051589
|
||
2 ^1B2 -7.7135500752
|
||
3 ^1B2 -7.5476689719
|
||
1 ^3B2 -7.8379369051
|
||
2 ^3B2 -7.7255293157
|
||
3 ^3B2 -7.5942789070
|
||
1 ^1A2 -7.5607773368
|
||
2 ^1A2 -7.2940358690
|
||
3 ^1A2 -7.1569568496
|
||
1 ^3A2 -7.5622935384
|
||
2 ^3A2 -7.2947160333
|
||
3 ^3A2 -7.1569568122
|
||
|
||
|
||
Total SCF energy: -7.9783867459
|
||
Total RSTAR energy: -8.0015563880
|
||
Total CCSD energy: -8.0099085771
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1362226 | 3.70681 | 29897.414 | 91.09 |
|
||
| ^1A1 | 2 | 0.2433663 | 6.62233 | 53412.729 | 92.95 |
|
||
| ^1A1 | 3 | 0.2803915 | 7.62984 | 61538.829 | 91.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1229438 | 3.34547 | 26983.048 | 98.76 |
|
||
| ^3A1 | 2 | 0.2172470 | 5.91159 | 47680.199 | 98.56 |
|
||
| ^3A1 | 3 | 0.2800221 | 7.61979 | 61457.742 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1735458 | 4.72242 | 38088.907 | 90.57 |
|
||
| ^1B1 | 2 | 0.2794901 | 7.60531 | 61340.977 | 91.24 |
|
||
| ^1B1 | 3 | 0.4440903 | 12.08431 | 97466.557 | 91.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1581739 | 4.30413 | 34715.155 | 98.29 |
|
||
| ^3B1 | 2 | 0.2695768 | 7.33556 | 59165.278 | 97.98 |
|
||
| ^3B1 | 3 | 0.4009055 | 10.90919 | 87988.596 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1735458 | 4.72242 | 38088.907 | 90.57 |
|
||
| ^1B2 | 2 | 0.2794901 | 7.60531 | 61340.977 | 91.24 |
|
||
| ^1B2 | 3 | 0.4440903 | 12.08431 | 97466.557 | 91.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1581739 | 4.30413 | 34715.155 | 98.29 |
|
||
| ^3B2 | 2 | 0.2695768 | 7.33556 | 59165.278 | 97.98 |
|
||
| ^3B2 | 3 | 0.4009055 | 10.90919 | 87988.596 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4286772 | 11.66490 | 94083.769 | 89.35 |
|
||
| ^1A2 | 2 | 0.5959992 | 16.21796 | 130806.700 | 0.93 |
|
||
| ^1A2 | 3 | 0.6923245 | 18.83911 | 151947.664 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4294623 | 11.68626 | 94256.069 | 97.89 |
|
||
| ^3A2 | 2 | 0.5798482 | 15.77847 | 127261.972 | 0.00 |
|
||
| ^3A2 | 3 | 0.6972805 | 18.97397 | 153035.368 | 0.18 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8736859323
|
||
2 ^1A1 -7.7665422755
|
||
3 ^1A1 -7.7295170378
|
||
1 ^3A1 -7.8869647644
|
||
2 ^3A1 -7.7926616041
|
||
3 ^3A1 -7.7298864981
|
||
1 ^1B1 -7.8363627463
|
||
2 ^1B1 -7.7304185170
|
||
3 ^1B1 -7.5658182652
|
||
1 ^3B1 -7.8517346911
|
||
2 ^3B1 -7.7403317319
|
||
3 ^3B1 -7.6090030334
|
||
1 ^1B2 -7.8363627463
|
||
2 ^1B2 -7.7304185170
|
||
3 ^1B2 -7.5658182652
|
||
1 ^3B2 -7.8517346911
|
||
2 ^3B2 -7.7403317319
|
||
3 ^3B2 -7.6090030334
|
||
1 ^1A2 -7.5812313792
|
||
2 ^1A2 -7.4139093920
|
||
3 ^1A2 -7.3175840710
|
||
1 ^3A2 -7.5804463244
|
||
2 ^3A2 -7.4300603644
|
||
3 ^3A2 -7.3126281267
|
||
|
||
|
||
Total SCF energy: -7.9783867459
|
||
Total RSTAR energy: -8.0099085771
|
||
Total CC3 energy: -8.0099085816
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1362227 | 3.70681 | 29897.417 | 91.09 |
|
||
| ^1A1 | 2 | 0.2433663 | 6.62233 | 53412.729 | 92.95 |
|
||
| ^1A1 | 3 | 0.2803915 | 7.62984 | 61538.830 | 91.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1229438 | 3.34547 | 26983.048 | 98.76 |
|
||
| ^3A1 | 2 | 0.2172470 | 5.91159 | 47680.201 | 98.56 |
|
||
| ^3A1 | 3 | 0.2800221 | 7.61979 | 61457.743 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1735458 | 4.72242 | 38088.908 | 90.57 |
|
||
| ^1B1 | 2 | 0.2794901 | 7.60531 | 61340.978 | 91.24 |
|
||
| ^1B1 | 3 | 0.4440903 | 12.08431 | 97466.557 | 91.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1581739 | 4.30413 | 34715.156 | 98.29 |
|
||
| ^3B1 | 2 | 0.2695769 | 7.33556 | 59165.279 | 97.98 |
|
||
| ^3B1 | 3 | 0.4009056 | 10.90919 | 87988.597 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1735458 | 4.72242 | 38088.908 | 90.57 |
|
||
| ^1B2 | 2 | 0.2794901 | 7.60531 | 61340.978 | 91.24 |
|
||
| ^1B2 | 3 | 0.4440903 | 12.08431 | 97466.557 | 91.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1581739 | 4.30413 | 34715.156 | 98.29 |
|
||
| ^3B2 | 2 | 0.2695769 | 7.33556 | 59165.279 | 97.98 |
|
||
| ^3B2 | 3 | 0.4009056 | 10.90919 | 87988.597 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4286772 | 11.66490 | 94083.770 | 89.35 |
|
||
| ^1A2 | 2 | 0.5959992 | 16.21796 | 130806.701 | 0.93 |
|
||
| ^1A2 | 3 | 0.6923245 | 18.83911 | 151947.665 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4294623 | 11.68626 | 94256.070 | 97.89 |
|
||
| ^3A2 | 2 | 0.5798482 | 15.77847 | 127261.973 | 0.00 |
|
||
| ^3A2 | 3 | 0.6972805 | 18.97397 | 153035.369 | 0.18 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8736859267
|
||
2 ^1A1 -7.7665422777
|
||
3 ^1A1 -7.7295170377
|
||
1 ^3A1 -7.8869647683
|
||
2 ^3A1 -7.7926616001
|
||
3 ^3A1 -7.7298864967
|
||
1 ^1B1 -7.8363627465
|
||
2 ^1B1 -7.7304185171
|
||
3 ^1B1 -7.5658182656
|
||
1 ^3B1 -7.8517346902
|
||
2 ^3B1 -7.7403317308
|
||
3 ^3B1 -7.6090030315
|
||
1 ^1B2 -7.8363627465
|
||
2 ^1B2 -7.7304185171
|
||
3 ^1B2 -7.5658182656
|
||
1 ^3B2 -7.8517346902
|
||
2 ^3B2 -7.7403317308
|
||
3 ^3B2 -7.6090030315
|
||
1 ^1A2 -7.5812313794
|
||
2 ^1A2 -7.4139093919
|
||
3 ^1A2 -7.3175840710
|
||
1 ^3A2 -7.5804463230
|
||
2 ^3A2 -7.4300603644
|
||
3 ^3A2 -7.3126281267
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 117.864 16.492
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:57 2019
|
||
Host name : nazare070.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 minute 58 seconds
|
||
Total wall time used in DALTON: 16.53 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:57 2019
|
||
Host name : nazare070.cluster
|