7987 lines
323 KiB
Plaintext
7987 lines
323 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
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See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
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||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
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O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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Martin J. Packer, University of Sheffield, UK (SOPPA)
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Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
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||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
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||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
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||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
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||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
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||
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 17:20:42 2019
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Host name : nazare066.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
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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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||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
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||
System | Linux-3.10.0-862.9.1.el7.x86_64
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||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
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||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
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||
|
||
|
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Content of the .dal input file
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||
----------------------------------
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|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
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||
Content of the .mol file
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||
----------------------------
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||
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BASIS
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||
cc-pVDZ
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CO/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=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 3.200
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||
|
||
|
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*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
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Overall default print level: 0
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||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
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Wave function sections will be executed (SIRIUS module)
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||
--------------------------------------------------------------------------------
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|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
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||
****************************************************************************
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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Atomic type no. 1
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--------------------
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Nuclear charge: 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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|
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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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SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
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Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
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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 -0.40193274 Isotope 1
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||
1 : 0.00000000 0.00000000 2.79806726 Isotope 1
|
||
|
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The following elements were found: X Y
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||
|
||
|
||
SYMGRP: Point group information
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||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
|
||
|
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@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
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||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
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||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
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 -0.4019327428
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7980672572
|
||
|
||
|
||
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 : 1.693367 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.693367
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.526943 0.000000 1.000000 0.000000
|
||
IC 2.526943 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 199996.17 MHz ( 6.671154 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 0.937500000000 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 1.59226903 4.04714392 13.49981901
|
||
|
||
|
||
|
||
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
|
||
-2.481805 -0.578702 -0.170973 -0.072521
|
||
|
||
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 17:20:42 2019
|
||
Host name : nazare066.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 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
|
||
-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 -7.93458627691 5.92D-01 -7.93D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.967989
|
||
@ MULPOP Li 0.64; H -0.64;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.97907990287 1.53D-01 -4.45D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.997987
|
||
@ MULPOP Li 0.35; H -0.35;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.98289191949 2.62D-02 -3.81D-03 2 0 0 0
|
||
Virial theorem: -V/T = 2.004437
|
||
@ MULPOP Li 0.20; H -0.20;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.98310482908 4.00D-03 -2.13D-04 2 0 0 0
|
||
Virial theorem: -V/T = 2.005051
|
||
@ MULPOP Li 0.16; H -0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.98311313794 1.13D-03 -8.31D-06 2 0 0 0
|
||
Virial theorem: -V/T = 2.004987
|
||
@ MULPOP Li 0.16; H -0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.98311407456 2.09D-04 -9.37D-07 2 0 0 0
|
||
Virial theorem: -V/T = 2.004968
|
||
@ MULPOP Li 0.16; H -0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.98311409994 1.34D-05 -2.54D-08 2 0 0 0
|
||
Virial theorem: -V/T = 2.004961
|
||
@ MULPOP Li 0.16; H -0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.98311410000 1.57D-06 -6.13D-11 2 0 0 0
|
||
Virial theorem: -V/T = 2.004961
|
||
@ MULPOP Li 0.16; H -0.16;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.98311410000 2.98D-07 -1.03D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.983114099998 2.98D-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 -2.45783630 -0.29491573 -0.00014214 0.10118661 0.14922697
|
||
0.27518645 0.36446487 0.54979305 0.73080588 0.91605816
|
||
1.99993259
|
||
|
||
2 B1 0.04187077 0.17642043 0.36251360 1.77148804
|
||
|
||
3 B2 0.04187077 0.17642043 0.36251360 1.77148804
|
||
|
||
4 A2 0.36446487
|
||
|
||
E(LUMO) : -0.00014214 au (symmetry 1)
|
||
- E(HOMO) : -0.29491573 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.29477359 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.020 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.983114099998
|
||
@ Nuclear repulsion: 0.937500000000
|
||
@ Electronic energy: -8.920614099998
|
||
|
||
@ Final gradient norm: 0.000000298040
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:42 2019
|
||
Host name : nazare066.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 0.9996 -0.0245 0.1290 -0.0132 -0.4268 -0.2836 -0.0000
|
||
2 Li :s 0.0005 0.2881 0.0621 0.0508 -1.3745 -0.8664 -0.0000
|
||
3 Li :s -0.0042 0.1220 -0.8041 0.6526 1.6781 0.4381 -0.0000
|
||
4 Li :pz -0.0125 0.2557 0.2120 -0.3543 0.7133 -0.8798 -0.0000
|
||
5 Li :pz 0.0025 0.0178 0.4885 1.1307 -0.2560 0.2769 -0.0000
|
||
6 Li :dxx -0.0003 -0.0186 0.0037 -0.0072 -0.0563 -0.1986 -0.5000
|
||
7 Li :dyy -0.0003 -0.0186 0.0037 -0.0072 -0.0563 -0.1986 0.5000
|
||
8 Li :dzz -0.0040 0.0260 -0.0234 0.0368 -0.0791 0.2837 -0.0000
|
||
9 H :s 0.0050 0.6580 0.1189 -0.1658 0.0286 0.1708 0.0000
|
||
10 H :s 0.0084 -0.0535 0.0250 -0.5220 -0.3028 0.5012 -0.0000
|
||
11 H :pz -0.0016 -0.0113 0.0003 0.0066 0.0054 0.0137 -0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s -0.7186 0.7480 0.0320 0.6163
|
||
2 Li :s -1.8137 3.4606 -0.2540 1.8019
|
||
3 Li :s -0.1609 0.4185 0.2558 0.0193
|
||
4 Li :pz -2.0330 -0.3311 -0.1505 1.2134
|
||
5 Li :pz -0.0685 0.0150 0.2806 -0.0910
|
||
6 Li :dxx 0.4473 -1.0025 0.1725 -0.3725
|
||
7 Li :dyy 0.4473 -1.0025 0.1725 -0.3725
|
||
8 Li :dzz -0.8679 -1.2107 -0.1321 0.1696
|
||
9 H :s -0.1311 0.2275 2.4264 0.1188
|
||
10 H :s 3.3084 0.2520 -2.5033 -1.7321
|
||
11 H :pz -0.0175 -0.0362 -0.0292 1.1651
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0890 -1.2684 0.1588 -0.1747
|
||
2 Li :px 0.9400 0.8715 -0.0566 0.0428
|
||
3 Li :dxz -0.0538 0.1232 0.9911 -0.2849
|
||
4 H :px 0.0070 -0.0104 0.0010 1.0492
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0890 -1.2684 0.1588 -0.1747
|
||
2 Li :py 0.9400 0.8715 -0.0566 0.0428
|
||
3 Li :dyz -0.0538 0.1232 0.9911 -0.2849
|
||
4 H :py 0.0070 -0.0104 0.0010 1.0492
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:20:42 2019
|
||
Host name : nazare066.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0069418063835087
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0069393586901949
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0070950478661782
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0071132708868653
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0071093635187900
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0071097421062944
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0071097907979549
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0071097857434932
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.007109785743
|
||
Final 2-norm of the CC vector function: 1.62168521D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9831141000
|
||
|
||
Total MP2 energy: -8.0069418064
|
||
|
||
Total CC2 energy: -8.0071097857
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1326040271 3.6083391297
|
||
2 0.2452932239 6.6747681607
|
||
3 0.2776486075 7.5552029347
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.874505758627013
|
||
@@ 1 2 -7.761816561803919
|
||
@@ 1 3 -7.729461178219402
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7401 %
|
||
|
||
Double Excitation Contribution : 4.2599 %
|
||
|
||
||T1||/||T2|| : 4.7408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.943042 |
|
||
| 1 1 | 3 2 | 12 | | 0.222206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.105416 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.130384 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.078823 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.063897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.195694
|
||
|
||
Printed all double excitations greater than 0.041279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2535 %
|
||
|
||
Double Excitation Contribution : 2.7465 %
|
||
|
||
||T1||/||T2|| : 5.9507
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.966054 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.053621 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.118851 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.043454 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.049069 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.054669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.197234
|
||
|
||
Printed all double excitations greater than 0.033145
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4278 %
|
||
|
||
Double Excitation Contribution : 4.5722 %
|
||
|
||
||T1||/||T2|| : 4.5685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.239575 |
|
||
| 1 1 | 3 2 | 12 | | 0.934396 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.117730 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.124552 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.083096 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.069104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
Printed all single excitations greater than 0.195374
|
||
|
||
Printed all double excitations greater than 0.042765
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1114440070 3.0325456930
|
||
2 0.2098231711 5.7095789250
|
||
3 0.2779100156 7.5623162097
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.895665778722282
|
||
@@ 1 2 -7.797286614642325
|
||
@@ 1 3 -7.729199770165082
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4858 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0012 % / 0.5130 %
|
||
|
||
||T1||/||T2|| : 13.9092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.898246 |
|
||
| 1 1 | 2 2 | 11 | | -0.342322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.042757 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.037600 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.032944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.199485
|
||
|
||
|
||
Printed all double excitations greater than 0.014342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7096 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3731 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0006 % / 0.6263 %
|
||
|
||
||T1||/||T2|| : 12.5902
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.321274 |
|
||
| 1 1 | 2 2 | 11 | | 0.882911 |
|
||
| 1 1 | 3 2 | 12 | | 0.269595 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.059871 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.021082 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.020404 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.032749 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199372
|
||
|
||
|
||
Printed all double excitations greater than 0.015836
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9510 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0012 % / 1.0478 %
|
||
|
||
||T1||/||T2|| : 9.7122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.253099 |
|
||
| 1 1 | 3 2 | 12 | | 0.940552 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.039560 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.042015 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.059198 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.042714 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.034518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.198948
|
||
|
||
|
||
Printed all double excitations greater than 0.020484
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1697975933 4.6204275499
|
||
2 0.2749991840 7.4831084533
|
||
3 0.4418521288 12.0234080405
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.837312192419159
|
||
@@ 2 2 -7.732110601741740
|
||
@@ 2 3 -7.565257656952055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0558 %
|
||
|
||
Double Excitation Contribution : 4.9442 %
|
||
|
||
||T1||/||T2|| : 4.3847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.914849 |
|
||
| 2 1 | 2 2 | 6 | | -0.332265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.107340 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.129110 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.088268 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067889 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.050378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.194993
|
||
|
||
Printed all double excitations greater than 0.044471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5819 %
|
||
|
||
Double Excitation Contribution : 4.4181 %
|
||
|
||
||T1||/||T2|| : 4.6513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.336706 |
|
||
| 2 1 | 2 2 | 6 | | 0.916073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.065354 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.095301 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.104538 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.099918 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.195532
|
||
|
||
Printed all double excitations greater than 0.042038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3982 %
|
||
|
||
Double Excitation Contribution : 3.6018 %
|
||
|
||
||T1||/||T2|| : 5.1734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.979213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.058066 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.048329 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.068605 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.088052 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.087176 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.196365
|
||
|
||
Printed all double excitations greater than 0.037957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1545703264 4.2060725387
|
||
2 0.2671523562 7.2695854081
|
||
3 0.3973363526 10.8120721516
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.852539459359104
|
||
@@ 2 2 -7.739957429508500
|
||
@@ 2 3 -7.609773433127042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 0.6433 %
|
||
|
||
||T1||/||T2|| : 12.4173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.884593 |
|
||
| 2 1 | 2 2 | 6 | | -0.421471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.034419 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.048900 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031391 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.031315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.016055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 0.8861 %
|
||
|
||
||T1||/||T2|| : 10.5701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.443023 |
|
||
| 2 1 | 2 2 | 6 | | 0.874026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027207 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037922 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020870 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036995 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.047559 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.032719 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 0.6739 %
|
||
|
||
||T1||/||T2|| : 12.1337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.229456 |
|
||
| 2 1 | 3 2 | 7 | | -0.965421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021895 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019181 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.037979 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.042206 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031513 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199324
|
||
|
||
|
||
Printed all double excitations greater than 0.016427
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1697975933 4.6204275499
|
||
2 0.2749991840 7.4831084533
|
||
3 0.4418521288 12.0234080405
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.837312192419159
|
||
@@ 3 2 -7.732110601741742
|
||
@@ 3 3 -7.565257656952054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0558 %
|
||
|
||
Double Excitation Contribution : 4.9442 %
|
||
|
||
||T1||/||T2|| : 4.3847
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.914849 |
|
||
| 3 1 | 2 2 | 6 | | -0.332265 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.107340 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.129110 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.088268 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.067889 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.050378 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
Printed all single excitations greater than 0.194993
|
||
|
||
Printed all double excitations greater than 0.044471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4831 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5819 %
|
||
|
||
Double Excitation Contribution : 4.4181 %
|
||
|
||
||T1||/||T2|| : 4.6513
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.336706 |
|
||
| 3 1 | 2 2 | 6 | | 0.916073 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.065354 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.095301 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.104538 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.099918 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.068282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
Printed all single excitations greater than 0.195532
|
||
|
||
Printed all double excitations greater than 0.042038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3982 %
|
||
|
||
Double Excitation Contribution : 3.6018 %
|
||
|
||
||T1||/||T2|| : 5.1734
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.979213 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.058066 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.048329 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.068605 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.088052 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.087176 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.077158 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9953
|
||
|
||
Printed all single excitations greater than 0.196365
|
||
|
||
Printed all double excitations greater than 0.037957
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1545703264 4.2060725387
|
||
2 0.2671523562 7.2695854081
|
||
3 0.3973363526 10.8120721516
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.852539459359104
|
||
@@ 3 2 -7.739957429508503
|
||
@@ 3 3 -7.609773433127041
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2061 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3556 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0011 % / 0.6433 %
|
||
|
||
||T1||/||T2|| : 12.4173
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.884593 |
|
||
| 3 1 | 2 2 | 6 | | -0.421471 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.034419 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.048900 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031391 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.031315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199355
|
||
|
||
|
||
Printed all double excitations greater than 0.016055
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2696 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1129 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 0.8861 %
|
||
|
||
||T1||/||T2|| : 10.5701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.443023 |
|
||
| 3 1 | 2 2 | 6 | | 0.874026 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.027207 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.037922 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.020870 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.036995 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.047559 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.032719 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.029744 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9841
|
||
|
||
|
||
Printed all single excitations greater than 0.199111
|
||
|
||
|
||
Printed all double excitations greater than 0.018837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3254 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 0.6739 %
|
||
|
||
||T1||/||T2|| : 12.1337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.229456 |
|
||
| 3 1 | 3 2 | 7 | | -0.965421 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.021895 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.019181 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.037979 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.042206 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.031513 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.025793 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.199324
|
||
|
||
|
||
Printed all double excitations greater than 0.016427
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4290620658 11.6753727216
|
||
2 0.6743791852 18.3507911119
|
||
3 0.8081226765 21.9901366403
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.578047719973332
|
||
@@ 4 2 -7.332730600534709
|
||
@@ 4 3 -7.198987109198240
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6754 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8163 %
|
||
|
||
Double Excitation Contribution : 5.1837 %
|
||
|
||
||T1||/||T2|| : 4.2768
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.973736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.058988 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.045575 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.045575 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.051147 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.099008 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.110585 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.106509 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.069177 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9983
|
||
|
||
Printed all single excitations greater than 0.194747
|
||
|
||
Printed all double excitations greater than 0.045536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2952 %
|
||
|
||
Double Excitation Contribution : 99.7048 %
|
||
|
||
||T1||/||T2|| : 0.0544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.054333 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
Printed all single excitations greater than 0.010867
|
||
|
||
Printed all double excitations greater than 0.199705
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9901 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 2 2 | 6 5 | 38 | -0.707103 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707110 |
|
||
+=============================================================================+
|
||
|
||
|
||
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: 202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no.139
|
||
Start vector guessed from diagonal
|
||
... selected element no.147
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4288687847 11.6701132761
|
||
2 0.6735730110 18.3288539945
|
||
3 0.8081230705 21.9901473615
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.578241001043026
|
||
@@ 4 2 -7.333536774791853
|
||
@@ 4 3 -7.198986715200932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 0.7108 %
|
||
|
||
||T1||/||T2|| : 11.8132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.996436 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.039960 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.049887 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.040728 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.034764 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.199287
|
||
|
||
|
||
Printed all double excitations greater than 0.016870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3289 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 2 2 | 5 5 | (-) 37 | 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 : 21.9901 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9996 %
|
||
|
||
||T1||/||T2|| : 0.0019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.001932 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999998 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000386
|
||
|
||
|
||
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 : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0071097857434932
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0127728391506263
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0151677442312526
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0153480021176176
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0154479586109382
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0154369580410183
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0154373327929793
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0154405267701314
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0154412006579427
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0154411326571040
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0154411102336081
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0154411150969782
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.015441115097
|
||
Final 2-norm of the CC vector function: 5.20282996D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9831141000
|
||
|
||
Total RSTAR energy: -8.0071097857
|
||
|
||
Total CCSD energy: -8.0154411151
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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 0.1229234413 3.3449169892
|
||
2 0.2358279083 6.4172038205
|
||
3 0.2703156437 7.3556628376
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.892517673812251
|
||
@@ 1 2 -7.779613206784063
|
||
@@ 1 3 -7.745125471436068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0574 %
|
||
|
||
Double Excitation Contribution : 9.9426 %
|
||
|
||
||T1||/||T2|| : 3.0096
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.910730 |
|
||
| 1 1 | 3 2 | 12 | | 0.221582 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130350 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.191864 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146244 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126136 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.189797
|
||
|
||
Printed all double excitations greater than 0.063064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5399 %
|
||
|
||
Double Excitation Contribution : 7.4601 %
|
||
|
||
||T1||/||T2|| : 3.5220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.936174 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.098320 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.176090 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.106552 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.116676 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.192395
|
||
|
||
Printed all double excitations greater than 0.054626
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3557 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7159 %
|
||
|
||
Double Excitation Contribution : 9.2841 %
|
||
|
||
||T1||/||T2|| : 3.1259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.248532 |
|
||
| 1 1 | 3 2 | 12 | | 0.904517 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.136095 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.170947 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.142518 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.190490
|
||
|
||
Printed all double excitations greater than 0.060940
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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 0.1084256432 2.9504118356
|
||
2 0.2071107875 5.6357712125
|
||
3 0.2699190509 7.3448709997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.907015471887680
|
||
@@ 1 2 -7.808330327603553
|
||
@@ 1 3 -7.745522064192602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9504 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6824 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 1.3159 %
|
||
|
||
||T1||/||T2|| : 8.6541
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906669 |
|
||
| 1 1 | 2 2 | 11 | | -0.312025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.062929 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060194 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.198678
|
||
|
||
|
||
Printed all double excitations greater than 0.022958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4708 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 1.5285 %
|
||
|
||
||T1||/||T2|| : 8.0246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.260319 |
|
||
| 1 1 | 2 2 | 11 | | 0.898860 |
|
||
| 1 1 | 3 2 | 12 | | 0.266904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.085181 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.030403 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025386 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.042136 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054118 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198465
|
||
|
||
|
||
Printed all double excitations greater than 0.024732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0016 % / 2.4747 %
|
||
|
||
||T1||/||T2|| : 6.2755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.261105 |
|
||
| 1 1 | 3 2 | 12 | | 0.930438 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042438 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.062891 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.087814 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.072742 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.197508
|
||
|
||
|
||
Printed all double excitations greater than 0.031473
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1600669820 4.3556441458
|
||
2 0.2656615206 7.2290177061
|
||
3 0.4307541211 11.7214158903
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.855374133122309
|
||
@@ 2 2 -7.749779594523077
|
||
@@ 2 3 -7.584686993958424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5494 %
|
||
|
||
Double Excitation Contribution : 10.4506 %
|
||
|
||
||T1||/||T2|| : 2.9273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.879237 |
|
||
| 2 1 | 2 2 | 6 | | -0.344076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132283 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174462 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139737 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129797 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067712 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.189261
|
||
|
||
Printed all double excitations greater than 0.064655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1666 %
|
||
|
||
Double Excitation Contribution : 9.8334 %
|
||
|
||
||T1||/||T2|| : 3.0281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.358111 |
|
||
| 2 1 | 2 2 | 6 | | 0.877299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077080 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132609 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158365 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157174 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.189912
|
||
|
||
Printed all double excitations greater than 0.062717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3165 %
|
||
|
||
Double Excitation Contribution : 9.6835 %
|
||
|
||
||T1||/||T2|| : 3.0540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.945550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123449 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167373 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166445 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190070
|
||
|
||
Printed all double excitations greater than 0.062236
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1479773043 4.0266672822
|
||
2 0.2595437217 7.0625439295
|
||
3 0.3905043425 10.6261636987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.867463810778268
|
||
@@ 2 2 -7.755897393432981
|
||
@@ 2 3 -7.624936772623929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.0047 %
|
||
|
||
||T1||/||T2|| : 6.9890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.879189 |
|
||
| 2 1 | 2 2 | 6 | | -0.421459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.056969 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077577 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060276 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059930 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030753 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197984
|
||
|
||
|
||
Printed all double excitations greater than 0.028328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.3058 %
|
||
|
||
||T1||/||T2|| : 6.5071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.440567 |
|
||
| 2 1 | 2 2 | 6 | | 0.869955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031748 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045977 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031284 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034650 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059532 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078321 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063626 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197679
|
||
|
||
|
||
Printed all double excitations greater than 0.030379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0009 % / 2.0476 %
|
||
|
||
||T1||/||T2|| : 6.9149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.199703 |
|
||
| 2 1 | 3 2 | 7 | | -0.965982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031016 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029875 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066299 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075813 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059552 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.197941
|
||
|
||
|
||
Printed all double excitations greater than 0.028625
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1600669820 4.3556441458
|
||
2 0.2656615206 7.2290177061
|
||
3 0.4307541211 11.7214158903
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.855374133122309
|
||
@@ 3 2 -7.749779594523078
|
||
@@ 3 3 -7.584686993958424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5494 %
|
||
|
||
Double Excitation Contribution : 10.4506 %
|
||
|
||
||T1||/||T2|| : 2.9273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.879237 |
|
||
| 3 1 | 2 2 | 6 | | -0.344076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132283 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174462 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139737 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129797 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067712 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.189261
|
||
|
||
Printed all double excitations greater than 0.064655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1666 %
|
||
|
||
Double Excitation Contribution : 9.8334 %
|
||
|
||
||T1||/||T2|| : 3.0281
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.358111 |
|
||
| 3 1 | 2 2 | 6 | | 0.877299 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077080 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132609 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158365 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157174 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.189912
|
||
|
||
Printed all double excitations greater than 0.062717
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7214 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3165 %
|
||
|
||
Double Excitation Contribution : 9.6835 %
|
||
|
||
||T1||/||T2|| : 3.0540
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.945550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123449 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167373 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166445 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190070
|
||
|
||
Printed all double excitations greater than 0.062236
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1479773043 4.0266672822
|
||
2 0.2595437217 7.0625439295
|
||
3 0.3905043425 10.6261636987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.867463810778268
|
||
@@ 3 2 -7.755897393432982
|
||
@@ 3 3 -7.624936772623928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9938 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.0047 %
|
||
|
||
||T1||/||T2|| : 6.9890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.879189 |
|
||
| 3 1 | 2 2 | 6 | | -0.421459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.056969 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077577 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060276 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059930 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030753 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031045 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197984
|
||
|
||
|
||
Printed all double excitations greater than 0.028328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0625 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6928 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0014 % / 2.3058 %
|
||
|
||
||T1||/||T2|| : 6.5071
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.440567 |
|
||
| 3 1 | 2 2 | 6 | | 0.869955 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031748 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.045977 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031284 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034650 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059532 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078321 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063626 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197679
|
||
|
||
|
||
Printed all double excitations greater than 0.030379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6262 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9515 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0009 % / 2.0476 %
|
||
|
||
||T1||/||T2|| : 6.9149
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.199703 |
|
||
| 3 1 | 3 2 | 7 | | -0.965982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031016 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029875 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066299 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075813 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059552 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.197941
|
||
|
||
|
||
Printed all double excitations greater than 0.028625
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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 0.4173115086 11.3556237967
|
||
2 0.5755758770 15.6622163312
|
||
3 0.6686946749 18.1961077167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.598129606460850
|
||
@@ 4 2 -7.439865238090312
|
||
@@ 4 3 -7.346746440240214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3556 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8717 %
|
||
|
||
Double Excitation Contribution : 11.1283 %
|
||
|
||
||T1||/||T2|| : 2.8260
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.942717 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.131988 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170256 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151096 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133225 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9878
|
||
|
||
Printed all single excitations greater than 0.188544
|
||
|
||
Printed all double excitations greater than 0.066718
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4964 %
|
||
|
||
Double Excitation Contribution : 99.5036 %
|
||
|
||
||T1||/||T2|| : 0.0706
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.070458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.631341 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.411723 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.266123 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.411723 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.266123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9403
|
||
|
||
Printed all single excitations greater than 0.014092
|
||
|
||
Printed all double excitations greater than 0.199503
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1961 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 2 2 | 6 5 | 38 | -0.631202 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.301090 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631202 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.301090 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
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: 202
|
||
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 0.4178091302 11.3691647695
|
||
2 0.5625649979 15.3081723022
|
||
3 0.6735977099 18.3295260862
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.597631984852346
|
||
@@ 4 2 -7.452876117149541
|
||
@@ 4 3 -7.341843405227890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3692 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 2.4404 %
|
||
|
||
||T1||/||T2|| : 6.3217
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.987719 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070084 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089745 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078645 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069772 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.197544
|
||
|
||
|
||
Printed all double excitations greater than 0.031248
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0027 % / 99.9973 %
|
||
|
||
||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 2 2 | 5 5 | (-) 37 | 0.633156 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.417745 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.283308 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.417745 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.283309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
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 : 18.3295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1319 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 99.8669 %
|
||
|
||
||T1||/||T2|| : 0.0363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.036312 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629359 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.298394 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629382 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.298360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9857
|
||
|
||
|
||
Printed all single excitations greater than 0.007262
|
||
|
||
|
||
Printed all double excitations greater than 0.199868
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0154411150969782
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0154521183316643
|
||
Iter. 2: Coupled cluster CC3 energy : -8.0154542393515591
|
||
Iter. 3: Coupled cluster CC3 energy : -8.0154552384425166
|
||
Iter. 4: Coupled cluster CC3 energy : -8.0154557250929219
|
||
Iter. 5: Coupled cluster CC3 energy : -8.0154557980614278
|
||
Iter. 6: Coupled cluster CC3 energy : -8.0154557674035676
|
||
Iter. 7: Coupled cluster CC3 energy : -8.0154557653216081
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.015455765322
|
||
Final 2-norm of the CC vector function: 4.00660804D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9831141000
|
||
|
||
Total RSTAR energy: -8.0154411151
|
||
|
||
Total CC3 energy: -8.0154557653
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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= 0.270316
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1228342565 3.3424901474
|
||
2 0.2358121740 6.4167756691
|
||
3 0.2702675868 7.3543551443
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.892621508834750
|
||
@@ 1 2 -7.779643591283622
|
||
@@ 1 3 -7.745188178506646
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0166 %
|
||
|
||
Double Excitation Contribution : 9.9834 %
|
||
|
||
||T1||/||T2|| : 3.0028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.910445 |
|
||
| 1 1 | 3 2 | 12 | | 0.221693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130715 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.192299 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146483 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.189754
|
||
|
||
Printed all double excitations greater than 0.063193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5240 %
|
||
|
||
Double Excitation Contribution : 7.4760 %
|
||
|
||
||T1||/||T2|| : 3.5180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.936102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.098510 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.176325 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.106684 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.116720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.192379
|
||
|
||
Printed all double excitations greater than 0.054684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6855 %
|
||
|
||
Double Excitation Contribution : 9.3145 %
|
||
|
||
||T1||/||T2|| : 3.1202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.248765 |
|
||
| 1 1 | 3 2 | 12 | | 0.904398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.136433 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.171280 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.142754 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.190458
|
||
|
||
Printed all double excitations greater than 0.061039
|
||
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= 0.270268
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122834 3.342490
|
||
2 0.235812 6.416776
|
||
3 0.270268 7.354355
|
||
|
||
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 -7.745188177813168
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0166 %
|
||
|
||
Double Excitation Contribution : 9.9834 %
|
||
|
||
||T1||/||T2|| : 3.0028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.910445 |
|
||
| 1 1 | 3 2 | 12 | | 0.221693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130715 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.192299 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146483 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.189754
|
||
|
||
Printed all double excitations greater than 0.063193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5240 %
|
||
|
||
Double Excitation Contribution : 7.4760 %
|
||
|
||
||T1||/||T2|| : 3.5180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.936102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.098510 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.176325 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.106684 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.116720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.192379
|
||
|
||
Printed all double excitations greater than 0.054684
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6855 %
|
||
|
||
Double Excitation Contribution : 9.3145 %
|
||
|
||
||T1||/||T2|| : 3.1202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.248765 |
|
||
| 1 1 | 3 2 | 12 | | 0.904398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | 0.136433 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.171280 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | 0.142754 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | 148 | 0.131486 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9826
|
||
|
||
Printed all single excitations greater than 0.190458
|
||
|
||
Printed all double excitations greater than 0.061039
|
||
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= 0.235812
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122835 3.342509
|
||
2 0.235812 6.416777
|
||
|
||
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 -7.779643560301007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3425 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0166 %
|
||
|
||
Double Excitation Contribution : 9.9834 %
|
||
|
||
||T1||/||T2|| : 3.0028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.910445 |
|
||
| 1 1 | 3 2 | 12 | | 0.221693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130715 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.192299 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146483 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.189754
|
||
|
||
Printed all double excitations greater than 0.063193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.5240 %
|
||
|
||
Double Excitation Contribution : 7.4760 %
|
||
|
||
||T1||/||T2|| : 3.5180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.936103 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.098510 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | -0.176325 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | 0.106684 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | 147 | 0.116720 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.192379
|
||
|
||
Printed all double excitations greater than 0.054684
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.122835
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.122837 3.342567
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.892618689237739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.3426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0166 %
|
||
|
||
Double Excitation Contribution : 9.9834 %
|
||
|
||
||T1||/||T2|| : 3.0028
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.910445 |
|
||
| 1 1 | 3 2 | 12 | | 0.221693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | 0.130715 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.192299 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | 0.146483 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | 146 | 0.126208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.189754
|
||
|
||
Printed all double excitations greater than 0.063193
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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= 0.269919
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1084229936 2.9503397355
|
||
2 0.2071126516 5.6358219372
|
||
3 0.2698721703 7.3435953134
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.907032771742394
|
||
@@ 1 2 -7.808343113730508
|
||
@@ 1 3 -7.745583595027482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.3204 %
|
||
|
||
||T1||/||T2|| : 8.6389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906691 |
|
||
| 1 1 | 2 2 | 11 | | -0.311888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063059 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060313 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.022998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 1.5322 %
|
||
|
||
||T1||/||T2|| : 8.0146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.260131 |
|
||
| 1 1 | 2 2 | 11 | | 0.898840 |
|
||
| 1 1 | 3 2 | 12 | | 0.266985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.085333 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.030456 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025385 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.042141 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198461
|
||
|
||
|
||
Printed all double excitations greater than 0.024762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 2.4846 %
|
||
|
||
||T1||/||T2|| : 6.2627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.261130 |
|
||
| 1 1 | 3 2 | 12 | | 0.930341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042509 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.063099 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.088000 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.072879 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.197498
|
||
|
||
|
||
Printed all double excitations greater than 0.031536
|
||
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= 0.269872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108423 2.950340
|
||
2 0.207113 5.635822
|
||
3 0.269872 7.343595
|
||
|
||
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 -7.745583595164332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.3204 %
|
||
|
||
||T1||/||T2|| : 8.6389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906691 |
|
||
| 1 1 | 2 2 | 11 | | -0.311888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063059 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060313 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.022998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 1.5322 %
|
||
|
||
||T1||/||T2|| : 8.0146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.260131 |
|
||
| 1 1 | 2 2 | 11 | | 0.898840 |
|
||
| 1 1 | 3 2 | 12 | | 0.266985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.085333 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.030456 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025385 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.042141 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198461
|
||
|
||
|
||
Printed all double excitations greater than 0.024762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3436 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0017 % / 2.4846 %
|
||
|
||
||T1||/||T2|| : 6.2627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | -0.261130 |
|
||
| 1 1 | 3 2 | 12 | | 0.930341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.042509 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | -0.063099 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.088000 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | 0.072879 |
|
||
| 1 1 1 1 | 8 3 2 2 | 17 12 | (-) 148 | 0.067084 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.197498
|
||
|
||
|
||
Printed all double excitations greater than 0.031536
|
||
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= 0.207113
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108423 2.950331
|
||
2 0.207112 5.635815
|
||
|
||
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 -7.808343359480826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.3204 %
|
||
|
||
||T1||/||T2|| : 8.6389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906691 |
|
||
| 1 1 | 2 2 | 11 | | -0.311888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063059 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060313 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.022998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4671 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0007 % / 1.5322 %
|
||
|
||
||T1||/||T2|| : 8.0146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.260129 |
|
||
| 1 1 | 2 2 | 11 | | 0.898841 |
|
||
| 1 1 | 3 2 | 12 | | 0.266985 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.085333 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.030456 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.025385 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | 0.042141 |
|
||
| 1 1 1 1 | 8 2 2 2 | 17 11 | (-) 147 | 0.054123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
|
||
Printed all single excitations greater than 0.198461
|
||
|
||
|
||
Printed all double excitations greater than 0.024762
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.108423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.108422 2.950317
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.907033616686443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.9503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0018 % / 1.3204 %
|
||
|
||
||T1||/||T2|| : 8.6389
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.906691 |
|
||
| 1 1 | 2 2 | 11 | | -0.311888 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | -0.063059 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | 0.060313 |
|
||
| 1 1 1 1 | 8 1 2 2 | 17 10 | (-) 146 | 0.061048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9647
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.022998
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.430754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1600117582 4.3541414291
|
||
2 0.2655931442 7.2271570891
|
||
3 0.4307244540 11.7206086051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.855444007171553
|
||
@@ 2 2 -7.749862621169278
|
||
@@ 2 3 -7.584731311369889
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5178 %
|
||
|
||
Double Excitation Contribution : 10.4822 %
|
||
|
||
||T1||/||T2|| : 2.9223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.878939 |
|
||
| 2 1 | 2 2 | 6 | | -0.344375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174698 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139922 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129832 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067906 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.189228
|
||
|
||
Printed all double excitations greater than 0.064753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1404 %
|
||
|
||
Double Excitation Contribution : 9.8596 %
|
||
|
||
||T1||/||T2|| : 3.0236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.358466 |
|
||
| 2 1 | 2 2 | 6 | | 0.877007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077252 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132895 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158595 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157320 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.189885
|
||
|
||
Printed all double excitations greater than 0.062800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2924 %
|
||
|
||
Double Excitation Contribution : 9.7076 %
|
||
|
||
||T1||/||T2|| : 3.0498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.945437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123693 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167590 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166643 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190045
|
||
|
||
Printed all double excitations greater than 0.062314
|
||
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= 0.430724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160012 4.354141
|
||
2 0.265593 7.227157
|
||
3 0.430724 11.720609
|
||
|
||
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 -7.584731311074830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5178 %
|
||
|
||
Double Excitation Contribution : 10.4822 %
|
||
|
||
||T1||/||T2|| : 2.9223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.878939 |
|
||
| 2 1 | 2 2 | 6 | | -0.344375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174698 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139922 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129832 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067906 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.189228
|
||
|
||
Printed all double excitations greater than 0.064753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1404 %
|
||
|
||
Double Excitation Contribution : 9.8596 %
|
||
|
||
||T1||/||T2|| : 3.0236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.358466 |
|
||
| 2 1 | 2 2 | 6 | | 0.877007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077252 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132895 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158595 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157320 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.189885
|
||
|
||
Printed all double excitations greater than 0.062800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2924 %
|
||
|
||
Double Excitation Contribution : 9.7076 %
|
||
|
||
||T1||/||T2|| : 3.0498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | 0.945437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123693 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167590 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166643 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190045
|
||
|
||
Printed all double excitations greater than 0.062314
|
||
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= 0.265593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160014 4.354213
|
||
2 0.265596 7.227234
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.749859776923238
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5178 %
|
||
|
||
Double Excitation Contribution : 10.4822 %
|
||
|
||
||T1||/||T2|| : 2.9223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.878944 |
|
||
| 2 1 | 2 2 | 6 | | -0.344362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174699 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139923 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129833 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067904 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.189228
|
||
|
||
Printed all double excitations greater than 0.064752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1404 %
|
||
|
||
Double Excitation Contribution : 9.8596 %
|
||
|
||
||T1||/||T2|| : 3.0236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.358453 |
|
||
| 2 1 | 2 2 | 6 | | 0.877012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077249 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132896 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158596 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157321 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.189885
|
||
|
||
Printed all double excitations greater than 0.062800
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160016 4.354256
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.855439790791622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5178 %
|
||
|
||
Double Excitation Contribution : 10.4822 %
|
||
|
||
||T1||/||T2|| : 2.9223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.878944 |
|
||
| 2 1 | 2 2 | 6 | | -0.344362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174699 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139923 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129833 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067904 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.189228
|
||
|
||
Printed all double excitations greater than 0.064752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.390504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1479496013 4.0259134456
|
||
2 0.2595009412 7.0613798139
|
||
3 0.3904732898 10.6253187125
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.867506163987665
|
||
@@ 2 2 -7.755954824118910
|
||
@@ 2 3 -7.624982475522060
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.0101 %
|
||
|
||
||T1||/||T2|| : 6.9793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.879044 |
|
||
| 2 1 | 2 2 | 6 | | -0.421700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057099 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030835 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197978
|
||
|
||
|
||
Printed all double excitations greater than 0.028367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.3128 %
|
||
|
||
||T1||/||T2|| : 6.4970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.440770 |
|
||
| 2 1 | 2 2 | 6 | | 0.869834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046087 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034673 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059696 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197672
|
||
|
||
|
||
Printed all double excitations greater than 0.030425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 2.0553 %
|
||
|
||
||T1||/||T2|| : 6.9016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.199511 |
|
||
| 2 1 | 3 2 | 7 | | -0.965988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031134 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029949 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066485 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075931 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059608 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.197933
|
||
|
||
|
||
Printed all double excitations greater than 0.028679
|
||
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= 0.390473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147950 4.025913
|
||
2 0.259501 7.061380
|
||
3 0.390473 10.625319
|
||
|
||
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 -7.624982475605458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.0101 %
|
||
|
||
||T1||/||T2|| : 6.9793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.879044 |
|
||
| 2 1 | 2 2 | 6 | | -0.421700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057099 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030835 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197978
|
||
|
||
|
||
Printed all double excitations greater than 0.028367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.3128 %
|
||
|
||
||T1||/||T2|| : 6.4970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.440770 |
|
||
| 2 1 | 2 2 | 6 | | 0.869834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046087 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034673 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059696 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197672
|
||
|
||
|
||
Printed all double excitations greater than 0.030425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 2.0553 %
|
||
|
||
||T1||/||T2|| : 6.9016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | -0.199511 |
|
||
| 2 1 | 3 2 | 7 | | -0.965988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031134 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029949 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066485 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075931 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059608 |
|
||
| 2 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.197933
|
||
|
||
|
||
Printed all double excitations greater than 0.028679
|
||
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= 0.259501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147949 4.025909
|
||
2 0.259501 7.061380
|
||
|
||
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 -7.755954822032694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.0101 %
|
||
|
||
||T1||/||T2|| : 6.9792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.879047 |
|
||
| 2 1 | 2 2 | 6 | | -0.421694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057100 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030834 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197978
|
||
|
||
|
||
Printed all double excitations greater than 0.028367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.3128 %
|
||
|
||
||T1||/||T2|| : 6.4970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.440763 |
|
||
| 2 1 | 2 2 | 6 | | 0.869837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046086 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034672 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059697 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 |
|
||
| 2 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197672
|
||
|
||
|
||
Printed all double excitations greater than 0.030425
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147947 4.025829
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.867509253755362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.0107 %
|
||
|
||
||T1||/||T2|| : 6.9783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.879045 |
|
||
| 2 1 | 2 2 | 6 | | -0.421693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057107 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077685 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060359 |
|
||
| 2 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059945 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030836 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197978
|
||
|
||
|
||
Printed all double excitations greater than 0.028371
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.430754
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1600117582 4.3541414291
|
||
2 0.2655931442 7.2271570891
|
||
3 0.4307244540 11.7206086051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.855444007171553
|
||
@@ 3 2 -7.749862621169278
|
||
@@ 3 3 -7.584731311369890
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5178 %
|
||
|
||
Double Excitation Contribution : 10.4822 %
|
||
|
||
||T1||/||T2|| : 2.9223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.878939 |
|
||
| 3 1 | 2 2 | 6 | | -0.344375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174698 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139922 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129832 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067906 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.189228
|
||
|
||
Printed all double excitations greater than 0.064753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1404 %
|
||
|
||
Double Excitation Contribution : 9.8596 %
|
||
|
||
||T1||/||T2|| : 3.0236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.358466 |
|
||
| 3 1 | 2 2 | 6 | | 0.877007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077252 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132895 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158595 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157320 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.189885
|
||
|
||
Printed all double excitations greater than 0.062800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2924 %
|
||
|
||
Double Excitation Contribution : 9.7076 %
|
||
|
||
||T1||/||T2|| : 3.0498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.945437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123693 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167590 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166643 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190045
|
||
|
||
Printed all double excitations greater than 0.062314
|
||
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= 0.430724
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160012 4.354141
|
||
2 0.265593 7.227157
|
||
3 0.430724 11.720609
|
||
|
||
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 -7.584731311074830
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5178 %
|
||
|
||
Double Excitation Contribution : 10.4822 %
|
||
|
||
||T1||/||T2|| : 2.9223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.878939 |
|
||
| 3 1 | 2 2 | 6 | | -0.344375 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174698 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139922 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129832 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067906 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076262 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.189228
|
||
|
||
Printed all double excitations greater than 0.064753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1404 %
|
||
|
||
Double Excitation Contribution : 9.8596 %
|
||
|
||
||T1||/||T2|| : 3.0236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.358466 |
|
||
| 3 1 | 2 2 | 6 | | 0.877007 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077252 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132895 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158595 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157320 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.189885
|
||
|
||
Printed all double excitations greater than 0.062800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7206 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2924 %
|
||
|
||
Double Excitation Contribution : 9.7076 %
|
||
|
||
||T1||/||T2|| : 3.0498
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | 0.945437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.123693 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.167590 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.166643 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | 125 | 0.145852 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9931
|
||
|
||
Printed all single excitations greater than 0.190045
|
||
|
||
Printed all double excitations greater than 0.062314
|
||
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= 0.265593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160014 4.354213
|
||
2 0.265596 7.227234
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.749859776923239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3542 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5178 %
|
||
|
||
Double Excitation Contribution : 10.4822 %
|
||
|
||
||T1||/||T2|| : 2.9223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.878944 |
|
||
| 3 1 | 2 2 | 6 | | -0.344362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174699 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139923 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129833 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067904 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.189228
|
||
|
||
Printed all double excitations greater than 0.064752
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1404 %
|
||
|
||
Double Excitation Contribution : 9.8596 %
|
||
|
||
||T1||/||T2|| : 3.0236
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.358453 |
|
||
| 3 1 | 2 2 | 6 | | 0.877012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.077249 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | 0.132896 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | -0.158596 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | 0.157321 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | 107 | 0.128570 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.189885
|
||
|
||
Printed all double excitations greater than 0.062800
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160016 4.354256
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.855439790791622
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.5178 %
|
||
|
||
Double Excitation Contribution : 10.4822 %
|
||
|
||
||T1||/||T2|| : 2.9223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.878944 |
|
||
| 3 1 | 2 2 | 6 | | -0.344362 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.132610 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.174699 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | 0.139923 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | 89 | 0.129833 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.067904 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.076260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
Printed all single excitations greater than 0.189228
|
||
|
||
Printed all double excitations greater than 0.064752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.390504
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1479496013 4.0259134456
|
||
2 0.2595009412 7.0613798139
|
||
3 0.3904732898 10.6253187125
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.867506163987664
|
||
@@ 3 2 -7.755954824118911
|
||
@@ 3 3 -7.624982475522059
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.0101 %
|
||
|
||
||T1||/||T2|| : 6.9793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.879044 |
|
||
| 3 1 | 2 2 | 6 | | -0.421700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057099 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030835 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197978
|
||
|
||
|
||
Printed all double excitations greater than 0.028367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.3128 %
|
||
|
||
||T1||/||T2|| : 6.4970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.440770 |
|
||
| 3 1 | 2 2 | 6 | | 0.869834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046087 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034673 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059696 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197672
|
||
|
||
|
||
Printed all double excitations greater than 0.030425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 2.0553 %
|
||
|
||
||T1||/||T2|| : 6.9016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.199511 |
|
||
| 3 1 | 3 2 | 7 | | -0.965988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031134 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029949 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066485 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075931 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059608 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.197933
|
||
|
||
|
||
Printed all double excitations greater than 0.028679
|
||
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= 0.390473
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147950 4.025913
|
||
2 0.259501 7.061380
|
||
3 0.390473 10.625319
|
||
|
||
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 -7.624982475605458
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.0101 %
|
||
|
||
||T1||/||T2|| : 6.9793
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.879044 |
|
||
| 3 1 | 2 2 | 6 | | -0.421700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057099 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030835 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197978
|
||
|
||
|
||
Printed all double excitations greater than 0.028367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.3128 %
|
||
|
||
||T1||/||T2|| : 6.4970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.440770 |
|
||
| 3 1 | 2 2 | 6 | | 0.869834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046087 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034673 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059696 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058705 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197672
|
||
|
||
|
||
Printed all double excitations greater than 0.030425
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6253 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9437 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0010 % / 2.0553 %
|
||
|
||
||T1||/||T2|| : 6.9016
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | -0.199511 |
|
||
| 3 1 | 3 2 | 7 | | -0.965988 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.031134 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.029949 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | 0.066485 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | -0.075931 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | 0.059608 |
|
||
| 3 1 1 1 | 1 7 2 2 | 5 16 | (-) 125 | 0.051245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.197933
|
||
|
||
|
||
Printed all double excitations greater than 0.028679
|
||
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= 0.259501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147949 4.025909
|
||
2 0.259501 7.061380
|
||
|
||
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 -7.755954822032694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.0101 %
|
||
|
||
||T1||/||T2|| : 6.9792
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.879047 |
|
||
| 3 1 | 2 2 | 6 | | -0.421694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057100 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077680 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060343 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059935 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030834 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031106 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197978
|
||
|
||
|
||
Printed all double excitations greater than 0.028367
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0614 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.3128 %
|
||
|
||
||T1||/||T2|| : 6.4970
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.440763 |
|
||
| 3 1 | 2 2 | 6 | | 0.869837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.031863 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.046086 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.031327 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.034672 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | -0.059697 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | 0.078420 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | -0.063714 |
|
||
| 3 1 1 1 | 3 5 1 2 | 3 14 | (-) 107 | -0.058706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9866
|
||
|
||
|
||
Printed all single excitations greater than 0.197672
|
||
|
||
|
||
Printed all double excitations greater than 0.030425
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.147949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.147947 4.025829
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.867509253755362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9878 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0015 % / 2.0107 %
|
||
|
||
||T1||/||T2|| : 6.9783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.879045 |
|
||
| 3 1 | 2 2 | 6 | | -0.421693 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.057107 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.077685 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.060359 |
|
||
| 3 1 1 1 | 1 3 1 2 | 1 12 | (-) 89 | -0.059945 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.030836 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.031110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.197978
|
||
|
||
|
||
Printed all double excitations greater than 0.028371
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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= 0.668695
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4172650333 11.3543591393
|
||
2 0.5747114678 15.6386945595
|
||
3 0.6678452884 18.1729947356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.598190731994020
|
||
@@ 4 2 -7.440744297547221
|
||
@@ 4 3 -7.347610476917583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8391 %
|
||
|
||
Double Excitation Contribution : 11.1609 %
|
||
|
||
||T1||/||T2|| : 2.8213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.942544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.132244 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170446 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151215 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.188509
|
||
|
||
Printed all double excitations greater than 0.066816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5009 %
|
||
|
||
Double Excitation Contribution : 99.4991 %
|
||
|
||
||T1||/||T2|| : 0.0710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.070775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.631787 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.411936 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265384 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.411936 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9404
|
||
|
||
Printed all single excitations greater than 0.014155
|
||
|
||
Printed all double excitations greater than 0.199498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1730 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 2 2 | 6 5 | 38 | -0.631643 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.300273 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631643 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.300273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
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= 0.667845
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417265 11.354360
|
||
2 0.574712 15.638701
|
||
3 0.667846 18.173001
|
||
|
||
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 -7.347610257342729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8391 %
|
||
|
||
Double Excitation Contribution : 11.1609 %
|
||
|
||
||T1||/||T2|| : 2.8213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.942544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.132244 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170446 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151215 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.188509
|
||
|
||
Printed all double excitations greater than 0.066816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6387 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5009 %
|
||
|
||
Double Excitation Contribution : 99.4991 %
|
||
|
||
||T1||/||T2|| : 0.0710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.070775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.631787 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.411936 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265384 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.411936 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9404
|
||
|
||
Printed all single excitations greater than 0.014155
|
||
|
||
Printed all double excitations greater than 0.199498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1730 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 2 2 | 6 5 | 38 | -0.631643 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | 0.300273 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.631643 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.300273 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9891
|
||
|
||
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= 0.574712
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417266 11.354398
|
||
2 0.574736 15.639358
|
||
|
||
Converged root to diff. -0.000024 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.440719924528440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8392 %
|
||
|
||
Double Excitation Contribution : 11.1608 %
|
||
|
||
||T1||/||T2|| : 2.8213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.942545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.132246 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170448 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151216 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.188509
|
||
|
||
Printed all double excitations greater than 0.066815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6394 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5008 %
|
||
|
||
Double Excitation Contribution : 99.4992 %
|
||
|
||
||T1||/||T2|| : 0.0709
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.070764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.631788 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | 0.411937 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.265385 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.411937 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | -0.265385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9404
|
||
|
||
Printed all single excitations greater than 0.014153
|
||
|
||
Printed all double excitations greater than 0.199499
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.417266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417269 11.354459
|
||
|
||
Converged root to diff. -0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.598187062658283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3545 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.8392 %
|
||
|
||
Double Excitation Contribution : 11.1608 %
|
||
|
||
||T1||/||T2|| : 2.8213
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.942545 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | 0.132246 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | -0.170448 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | 0.151216 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | 99 | 0.133261 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
Printed all single excitations greater than 0.188509
|
||
|
||
Printed all double excitations greater than 0.066815
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
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= 0.673598
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4177868767 11.3685592206
|
||
2 0.5616513642 15.2833110636
|
||
3 0.6727560489 18.3066233267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.597668888591734
|
||
@@ 4 2 -7.453804401108878
|
||
@@ 4 3 -7.342699716404759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 2.4474 %
|
||
|
||
||T1||/||T2|| : 6.3123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.987683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070253 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089865 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078772 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.197537
|
||
|
||
|
||
Printed all double excitations greater than 0.031294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 99.9974 %
|
||
|
||
||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 2 2 | 5 5 | (-) 37 | 0.633487 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.418049 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282533 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.418049 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
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 : 18.3066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 99.8670 %
|
||
|
||
||T1||/||T2|| : 0.0363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.036293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629823 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.297542 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629825 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.297543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.007259
|
||
|
||
|
||
Printed all double excitations greater than 0.199868
|
||
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= 0.672756
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417787 11.368559
|
||
2 0.561652 15.283318
|
||
3 0.672756 18.306629
|
||
|
||
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 -7.342699500985313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3686 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 2.4474 %
|
||
|
||
||T1||/||T2|| : 6.3123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.987683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070253 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089865 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078772 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.197537
|
||
|
||
|
||
Printed all double excitations greater than 0.031294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 99.9974 %
|
||
|
||
||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 2 2 | 5 5 | (-) 37 | 0.633487 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.418049 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282533 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.418049 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
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 : 18.3066 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1317 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0013 % / 99.8670 %
|
||
|
||
||T1||/||T2|| : 0.0363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.036293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.629823 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.297542 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.629825 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.297543 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.007259
|
||
|
||
|
||
Printed all double excitations greater than 0.199868
|
||
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= 0.561652
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417786 11.368547
|
||
2 0.561682 15.284147
|
||
|
||
Converged root to diff. -0.000030 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.453773692366794
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 2.4474 %
|
||
|
||
||T1||/||T2|| : 6.3123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.987683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070253 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089865 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078772 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.197537
|
||
|
||
|
||
Printed all double excitations greater than 0.031294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2841 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0026 % / 99.9974 %
|
||
|
||
||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 2 2 | 5 5 | (-) 37 | 0.633487 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.418049 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | 0.282533 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.418049 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.282532 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9542
|
||
|
||
|
||
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= 0.417786
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.417786 11.368532
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.597669871301907
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3685 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5517 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0008 % / 2.4474 %
|
||
|
||
||T1||/||T2|| : 6.3123
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.987683 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | -0.070253 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | 0.089865 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | -0.078772 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 18 | (-) 99 | -0.069798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.197537
|
||
|
||
|
||
Printed all double excitations greater than 0.031294
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9831141000
|
||
Total MP2 energy: -8.0069418064
|
||
Total CC2 energy: -8.0071097857
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1326040 | 3.60834 | 29103.220 | 95.74 |
|
||
| ^1A1 | 2 | 0.2452932 | 6.67477 | 53835.639 | 97.25 |
|
||
| ^1A1 | 3 | 0.2776486 | 7.55520 | 60936.825 | 95.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1114440 | 3.03255 | 24459.132 | 99.49 |
|
||
| ^3A1 | 2 | 0.2098232 | 5.70958 | 46050.863 | 99.37 |
|
||
| ^3A1 | 3 | 0.2779100 | 7.56232 | 60994.198 | 98.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1697976 | 4.62043 | 37266.264 | 95.06 |
|
||
| ^1B1 | 2 | 0.2749992 | 7.48311 | 60355.344 | 95.58 |
|
||
| ^1B1 | 3 | 0.4418521 | 12.02341 | 96975.332 | 96.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1545703 | 4.20607 | 33924.265 | 99.36 |
|
||
| ^3B1 | 2 | 0.2671524 | 7.26959 | 58633.164 | 99.11 |
|
||
| ^3B1 | 3 | 0.3973364 | 10.81207 | 87205.249 | 99.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1697976 | 4.62043 | 37266.264 | 95.06 |
|
||
| ^1B2 | 2 | 0.2749992 | 7.48311 | 60355.344 | 95.58 |
|
||
| ^1B2 | 3 | 0.4418521 | 12.02341 | 96975.332 | 96.40 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1545703 | 4.20607 | 33924.265 | 99.36 |
|
||
| ^3B2 | 2 | 0.2671524 | 7.26959 | 58633.164 | 99.11 |
|
||
| ^3B2 | 3 | 0.3973364 | 10.81207 | 87205.249 | 99.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4290621 | 11.67537 | 94168.238 | 94.82 |
|
||
| ^1A2 | 2 | 0.6743792 | 18.35079 | 148009.122 | 0.30 |
|
||
| ^1A2 | 3 | 0.8081227 | 21.99014 | 177362.425 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4288688 | 11.67011 | 94125.818 | 99.29 |
|
||
| ^3A2 | 2 | 0.6735730 | 18.32885 | 147832.187 | 0.00 |
|
||
| ^3A2 | 3 | 0.8081231 | 21.99015 | 177362.511 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8745057586
|
||
2 ^1A1 -7.7618165618
|
||
3 ^1A1 -7.7294611782
|
||
1 ^3A1 -7.8956657787
|
||
2 ^3A1 -7.7972866146
|
||
3 ^3A1 -7.7291997702
|
||
1 ^1B1 -7.8373121924
|
||
2 ^1B1 -7.7321106017
|
||
3 ^1B1 -7.5652576570
|
||
1 ^3B1 -7.8525394594
|
||
2 ^3B1 -7.7399574295
|
||
3 ^3B1 -7.6097734331
|
||
1 ^1B2 -7.8373121924
|
||
2 ^1B2 -7.7321106017
|
||
3 ^1B2 -7.5652576570
|
||
1 ^3B2 -7.8525394594
|
||
2 ^3B2 -7.7399574295
|
||
3 ^3B2 -7.6097734331
|
||
1 ^1A2 -7.5780477200
|
||
2 ^1A2 -7.3327306005
|
||
3 ^1A2 -7.1989871092
|
||
1 ^3A2 -7.5782410010
|
||
2 ^3A2 -7.3335367748
|
||
3 ^3A2 -7.1989867152
|
||
|
||
|
||
Total SCF energy: -7.9831141000
|
||
Total RSTAR energy: -8.0071097857
|
||
Total CCSD energy: -8.0154411151
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1229234 | 3.34492 | 26978.577 | 90.06 |
|
||
| ^1A1 | 2 | 0.2358279 | 6.41720 | 51758.243 | 92.54 |
|
||
| ^1A1 | 3 | 0.2703156 | 7.35566 | 59327.426 | 90.72 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1084256 | 2.95041 | 23796.678 | 98.68 |
|
||
| ^3A1 | 2 | 0.2071108 | 5.63577 | 45455.563 | 98.47 |
|
||
| ^3A1 | 3 | 0.2699191 | 7.34487 | 59240.384 | 97.52 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1600670 | 4.35564 | 35130.642 | 89.55 |
|
||
| ^1B1 | 2 | 0.2656615 | 7.22902 | 58305.964 | 90.17 |
|
||
| ^1B1 | 3 | 0.4307541 | 11.72142 | 94539.601 | 90.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1479773 | 4.02667 | 32477.264 | 97.99 |
|
||
| ^3B1 | 2 | 0.2595437 | 7.06254 | 56963.262 | 97.69 |
|
||
| ^3B1 | 3 | 0.3905043 | 10.62616 | 85705.796 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1600670 | 4.35564 | 35130.642 | 89.55 |
|
||
| ^1B2 | 2 | 0.2656615 | 7.22902 | 58305.964 | 90.17 |
|
||
| ^1B2 | 3 | 0.4307541 | 11.72142 | 94539.601 | 90.32 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1479773 | 4.02667 | 32477.264 | 97.99 |
|
||
| ^3B2 | 2 | 0.2595437 | 7.06254 | 56963.262 | 97.69 |
|
||
| ^3B2 | 3 | 0.3905043 | 10.62616 | 85705.796 | 97.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4173115 | 11.35562 | 91589.289 | 88.87 |
|
||
| ^1A2 | 2 | 0.5755759 | 15.66222 | 126324.302 | 0.50 |
|
||
| ^1A2 | 3 | 0.6686947 | 18.19611 | 146761.516 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4178091 | 11.36916 | 91698.504 | 97.56 |
|
||
| ^3A2 | 2 | 0.5625650 | 15.30817 | 123468.744 | 0.00 |
|
||
| ^3A2 | 3 | 0.6735977 | 18.32953 | 147837.608 | 0.13 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8925176738
|
||
2 ^1A1 -7.7796132068
|
||
3 ^1A1 -7.7451254714
|
||
1 ^3A1 -7.9070154719
|
||
2 ^3A1 -7.8083303276
|
||
3 ^3A1 -7.7455220642
|
||
1 ^1B1 -7.8553741331
|
||
2 ^1B1 -7.7497795945
|
||
3 ^1B1 -7.5846869940
|
||
1 ^3B1 -7.8674638108
|
||
2 ^3B1 -7.7558973934
|
||
3 ^3B1 -7.6249367726
|
||
1 ^1B2 -7.8553741331
|
||
2 ^1B2 -7.7497795945
|
||
3 ^1B2 -7.5846869940
|
||
1 ^3B2 -7.8674638108
|
||
2 ^3B2 -7.7558973934
|
||
3 ^3B2 -7.6249367726
|
||
1 ^1A2 -7.5981296065
|
||
2 ^1A2 -7.4398652381
|
||
3 ^1A2 -7.3467464402
|
||
1 ^3A2 -7.5976319849
|
||
2 ^3A2 -7.4528761171
|
||
3 ^3A2 -7.3418434052
|
||
|
||
|
||
Total SCF energy: -7.9831141000
|
||
Total RSTAR energy: -8.0154411151
|
||
Total CC3 energy: -8.0154557653
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1228371 | 3.34257 | 26959.622 | 90.02 |
|
||
| ^1A1 | 2 | 0.2358122 | 6.41678 | 51754.796 | 92.52 |
|
||
| ^1A1 | 3 | 0.2702676 | 7.35436 | 59316.879 | 90.69 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1084221 | 2.95032 | 23795.911 | 98.68 |
|
||
| ^3A1 | 2 | 0.2071124 | 5.63582 | 45455.919 | 98.47 |
|
||
| ^3A1 | 3 | 0.2698722 | 7.34360 | 59230.095 | 97.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1600160 | 4.35426 | 35119.447 | 89.52 |
|
||
| ^1B1 | 2 | 0.2655960 | 7.22723 | 58291.581 | 90.14 |
|
||
| ^1B1 | 3 | 0.4307245 | 11.72061 | 94533.090 | 90.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1479465 | 4.02583 | 32470.506 | 97.99 |
|
||
| ^3B1 | 2 | 0.2595009 | 7.06138 | 56953.873 | 97.69 |
|
||
| ^3B1 | 3 | 0.3904733 | 10.62532 | 85698.981 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1600160 | 4.35426 | 35119.447 | 89.52 |
|
||
| ^1B2 | 2 | 0.2655960 | 7.22723 | 58291.581 | 90.14 |
|
||
| ^1B2 | 3 | 0.4307245 | 11.72061 | 94533.090 | 90.29 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1479465 | 4.02583 | 32470.506 | 97.99 |
|
||
| ^3B2 | 2 | 0.2595009 | 7.06138 | 56953.873 | 97.69 |
|
||
| ^3B2 | 3 | 0.3904733 | 10.62532 | 85698.981 | 97.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4172687 | 11.35446 | 91579.894 | 88.84 |
|
||
| ^1A2 | 2 | 0.5747358 | 15.63936 | 126139.936 | 0.50 |
|
||
| ^1A2 | 3 | 0.6678455 | 18.17300 | 146575.145 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4177859 | 11.36853 | 91693.404 | 97.55 |
|
||
| ^3A2 | 2 | 0.5616821 | 15.28415 | 123274.965 | 0.00 |
|
||
| ^3A2 | 3 | 0.6727563 | 18.30663 | 147652.932 | 0.13 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8926186892
|
||
2 ^1A1 -7.7796435603
|
||
3 ^1A1 -7.7451881778
|
||
1 ^3A1 -7.9070336167
|
||
2 ^3A1 -7.8083433595
|
||
3 ^3A1 -7.7455835952
|
||
1 ^1B1 -7.8554397908
|
||
2 ^1B1 -7.7498597769
|
||
3 ^1B1 -7.5847313111
|
||
1 ^3B1 -7.8675092538
|
||
2 ^3B1 -7.7559548220
|
||
3 ^3B1 -7.6249824756
|
||
1 ^1B2 -7.8554397908
|
||
2 ^1B2 -7.7498597769
|
||
3 ^1B2 -7.5847313111
|
||
1 ^3B2 -7.8675092538
|
||
2 ^3B2 -7.7559548220
|
||
3 ^3B2 -7.6249824756
|
||
1 ^1A2 -7.5981870627
|
||
2 ^1A2 -7.4407199245
|
||
3 ^1A2 -7.3476102573
|
||
1 ^3A2 -7.5976698713
|
||
2 ^3A2 -7.4537736924
|
||
3 ^3A2 -7.3426995010
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 173.238 25.694
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:08 2019
|
||
Host name : nazare066.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 2 minutes 53 seconds
|
||
Total wall time used in DALTON: 25.73 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:08 2019
|
||
Host name : nazare066.cluster
|