8694 lines
358 KiB
Plaintext
8694 lines
358 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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NOTE:
|
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
|
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
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||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
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||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
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||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
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||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
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||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
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||
David P. Tew, University of Bristol, England (CCSD(R12))
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||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
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||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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Date and time (Linux) : Wed Jan 22 14:03:01 2020
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Host name : nazare050.cluster
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* Work memory size : 1280000000 = 9.537 gigabytes.
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|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/CO/QZ
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2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
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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
|
||
|
||
|
||
Content of the .dal input file
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||
----------------------------------
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||
|
||
**DALTON INPUT
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||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
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||
.CC
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||
*CC INP
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||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
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||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
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||
----------------------------
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||
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BASIS
|
||
cc-pVQZ
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||
CO/Scan
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Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=6.0 Atoms=1
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||
C 0.0000000 0.0000000000 0.000
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||
Charge=8.0 Atoms=1
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||
O 0.00000000 0.0000000000 2.200
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||
|
||
|
||
*******************************************************************
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||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
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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||
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Atomic type no. 1
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--------------------
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Nuclear charge: 6.00000
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||
Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 8 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
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@ The molecule is centered at center of mass and rotated
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||
@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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----------------------------
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||
8 : 0.00000000 0.00000000 0.94302840 Isotope 1
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||
6 : 0.00000000 0.00000000 -1.25697160 Isotope 1
|
||
|
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The following elements were found: X Y
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||
|
||
|
||
SYMGRP: Point group information
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||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
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||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
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||
-----+--------------------
|
||
E | E C2z Oxz Oyz
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||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
C 12.000000
|
||
O 15.994915
|
||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
O 1 8.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 166 140
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2569715964
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9430284036
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 1.164190 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 1.164190
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 9.292480 0.000000 1.000000 0.000000
|
||
IC 9.292480 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 54385.80 MHz ( 1.814115 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 21.818181818182 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 60 32 32 16
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C s 4
|
||
5 C s 5
|
||
6 C pz 8
|
||
7 C pz 11
|
||
8 C pz 14
|
||
9 C pz 17
|
||
10 C dxx 18
|
||
11 C dyy 21
|
||
12 C dzz 23
|
||
13 C dxx 24
|
||
14 C dyy 27
|
||
15 C dzz 29
|
||
16 C dxx 30
|
||
17 C dyy 33
|
||
18 C dzz 35
|
||
19 C fxxz 38
|
||
20 C fyyz 43
|
||
21 C fzzz 45
|
||
22 C fxxz 48
|
||
23 C fyyz 53
|
||
24 C fzzz 55
|
||
25 C g500 56
|
||
26 C g500 59
|
||
27 C g500 61
|
||
28 C g500 66
|
||
29 C g500 68
|
||
30 C g500 70
|
||
31 O s 71
|
||
32 O s 72
|
||
33 O s 73
|
||
34 O s 74
|
||
35 O s 75
|
||
36 O pz 78
|
||
37 O pz 81
|
||
38 O pz 84
|
||
39 O pz 87
|
||
40 O dxx 88
|
||
41 O dyy 91
|
||
42 O dzz 93
|
||
43 O dxx 94
|
||
44 O dyy 97
|
||
45 O dzz 99
|
||
46 O dxx 100
|
||
47 O dyy 103
|
||
48 O dzz 105
|
||
49 O fxxz 108
|
||
50 O fyyz 113
|
||
51 O fzzz 115
|
||
52 O fxxz 118
|
||
53 O fyyz 123
|
||
54 O fzzz 125
|
||
55 O g500 126
|
||
56 O g500 129
|
||
57 O g500 131
|
||
58 O g500 136
|
||
59 O g500 138
|
||
60 O g500 140
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
61 C px 6
|
||
62 C px 9
|
||
63 C px 12
|
||
64 C px 15
|
||
65 C dxz 20
|
||
66 C dxz 26
|
||
67 C dxz 32
|
||
68 C fxxx 36
|
||
69 C fxyy 39
|
||
70 C fxzz 41
|
||
71 C fxxx 46
|
||
72 C fxyy 49
|
||
73 C fxzz 51
|
||
74 C g500 58
|
||
75 C g500 63
|
||
76 C g500 65
|
||
77 O px 76
|
||
78 O px 79
|
||
79 O px 82
|
||
80 O px 85
|
||
81 O dxz 90
|
||
82 O dxz 96
|
||
83 O dxz 102
|
||
84 O fxxx 106
|
||
85 O fxyy 109
|
||
86 O fxzz 111
|
||
87 O fxxx 116
|
||
88 O fxyy 119
|
||
89 O fxzz 121
|
||
90 O g500 128
|
||
91 O g500 133
|
||
92 O g500 135
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
93 C py 7
|
||
94 C py 10
|
||
95 C py 13
|
||
96 C py 16
|
||
97 C dyz 22
|
||
98 C dyz 28
|
||
99 C dyz 34
|
||
100 C fxxy 37
|
||
101 C fyyy 42
|
||
102 C fyzz 44
|
||
103 C fxxy 47
|
||
104 C fyyy 52
|
||
105 C fyzz 54
|
||
106 C g500 60
|
||
107 C g500 67
|
||
108 C g500 69
|
||
109 O py 77
|
||
110 O py 80
|
||
111 O py 83
|
||
112 O py 86
|
||
113 O dyz 92
|
||
114 O dyz 98
|
||
115 O dyz 104
|
||
116 O fxxy 107
|
||
117 O fyyy 112
|
||
118 O fyzz 114
|
||
119 O fxxy 117
|
||
120 O fyyy 122
|
||
121 O fyzz 124
|
||
122 O g500 130
|
||
123 O g500 137
|
||
124 O g500 139
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
125 C dxy 19
|
||
126 C dxy 25
|
||
127 C dxy 31
|
||
128 C fxyz 40
|
||
129 C fxyz 50
|
||
130 C g500 57
|
||
131 C g500 62
|
||
132 C g500 64
|
||
133 O dxy 89
|
||
134 O dxy 95
|
||
135 O dxy 101
|
||
136 O fxyz 110
|
||
137 O fxyz 120
|
||
138 O g500 127
|
||
139 O g500 132
|
||
140 O g500 134
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.00239765 0.00609422 0.02032812
|
||
|
||
|
||
Time used in DERHAM is 0.12 seconds
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 11673137 ( 24.0% )
|
||
HERMIT - Megabytes written: 133.668
|
||
|
||
Time used in TWOINT is 4.36 seconds
|
||
Total CPU time used in HERMIT: 4.67 seconds
|
||
Total wall time used in HERMIT: 1.18 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.685368 -11.347762 -1.563026 -0.798391 -0.462576
|
||
-0.147776
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.710251 -0.312849
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.710251 -0.312849
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:03:02 2020
|
||
Host name : nazare050.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 140 | 60 32 32 16
|
||
@ Number of basis functions 140 | 60 32 32 16
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 1.21 seconds
|
||
WALL time used in FORMSUP is 0.62 seconds
|
||
@ 1 -112.513686913 2.49D+00 -1.13D+02 5 1 1 0
|
||
Virial theorem: -V/T = 2.006137
|
||
@ MULPOP C 0.35; O -0.35;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.767695544 5.15D-01 -2.54D-01 5 1 1 0
|
||
Virial theorem: -V/T = 2.001142
|
||
@ MULPOP C 0.22; O -0.22;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.779789436 1.65D-01 -1.21D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.001828
|
||
@ MULPOP C 0.27; O -0.27;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.781005127 1.06D-01 -1.22D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.003809
|
||
@ MULPOP C 0.19; O -0.19;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.781542697 1.43D-02 -5.38D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.002794
|
||
@ MULPOP C 0.22; O -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.781564571 4.21D-03 -2.19D-05 5 1 1 0
|
||
Virial theorem: -V/T = 2.002863
|
||
@ MULPOP C 0.22; O -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.781566028 6.54D-04 -1.46D-06 5 1 1 0
|
||
Virial theorem: -V/T = 2.002877
|
||
@ MULPOP C 0.22; O -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.781566082 1.46D-04 -5.41D-08 5 1 1 0
|
||
Virial theorem: -V/T = 2.002878
|
||
@ MULPOP C 0.22; O -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.781566084 1.27D-05 -2.20D-09 5 1 1 0
|
||
Virial theorem: -V/T = 2.002878
|
||
@ MULPOP C 0.22; O -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.781566084 1.70D-06 -2.32D-11 5 1 1 0
|
||
Virial theorem: -V/T = 2.002878
|
||
@ MULPOP C 0.22; O -0.22;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -112.781566084 3.61D-07 -3.98D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -112.781566084143 3.61D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.66585929 -11.37607215 -1.49682407 -0.80125474 -0.55847607
|
||
0.19596641 0.22138566 0.41805596 0.56135449 0.64139675
|
||
0.72545159 0.83098095 1.07437965 1.20241643 1.29721792
|
||
1.63674812 1.72379416 1.88587716 2.05472518 2.13153935
|
||
2.13224133 2.53640476 3.13926933 3.53987975 3.76899691
|
||
|
||
2 B1 -0.62472654 0.11439522 0.29183390 0.56846378 0.75721362
|
||
0.98267206 1.59262337 1.86530070 1.87221150 2.08116834
|
||
2.29419890 2.82331586 3.42579849 3.94117269 4.04761497
|
||
4.45674544 5.03513396 5.21887033 6.18859837 6.22087575
|
||
6.41661243
|
||
|
||
3 B2 -0.62472654 0.11439522 0.29183390 0.56846378 0.75721362
|
||
0.98267206 1.59262337 1.86530070 1.87221150 2.08116834
|
||
2.29419890 2.82331586 3.42579849 3.94117269 4.04761497
|
||
4.45674544 5.03513396 5.21887033 6.18859837 6.22087575
|
||
6.41661243
|
||
|
||
4 A2 0.56135449 1.29721792 1.72379416 2.13224133 3.76899691
|
||
3.86307524 4.20276436 5.04918243 6.04462064 6.24095008
|
||
7.41414936 9.27516384 10.35617311 11.82863291 12.13529480
|
||
21.67151539
|
||
|
||
E(LUMO) : 0.11439522 au (symmetry 3)
|
||
- E(HOMO) : -0.55847607 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.67287130 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 2.511 0.945
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.781566084143
|
||
@ Nuclear repulsion: 21.818181818182
|
||
@ Electronic energy: -134.599747902325
|
||
|
||
@ Final gradient norm: 0.000000360789
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:03:03 2020
|
||
Host name : nazare050.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 22Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :s 0.0001 1.0025 -0.0123 -0.0053 0.0002 0.0110 -0.0034
|
||
2 C :s 0.0004 0.0111 0.4215 0.5848 0.5916 -0.1585 0.2844
|
||
3 C :s 0.0002 0.0031 0.0102 0.0177 -0.0329 -1.1151 0.9774
|
||
4 C :s -0.0033 -0.0122 -0.1264 -0.0543 0.1318 1.0967 1.5034
|
||
5 C :s -0.0002 -0.0058 -0.0984 -0.1402 0.2174 6.1754 -2.2179
|
||
6 C :pz 0.0003 0.0159 0.3294 0.1806 -0.7145 0.1523 -0.1240
|
||
7 C :pz -0.0008 -0.0081 -0.0109 -0.0044 0.0019 -0.1221 0.1039
|
||
8 C :pz -0.0001 -0.0103 -0.1241 -0.0589 0.1553 1.5309 0.5892
|
||
9 C :pz -0.0001 -0.0040 -0.0762 -0.0668 0.1144 1.5109 2.2117
|
||
10 C :dxx -0.0001 -0.0009 -0.0036 -0.0015 0.0050 0.0152 -0.0282
|
||
11 C :dyy -0.0001 -0.0009 -0.0036 -0.0015 0.0050 0.0152 -0.0282
|
||
12 C :dzz 0.0002 -0.0013 0.0102 0.0076 -0.0041 0.0189 -0.0096
|
||
13 C :dxx 0.0006 0.0018 0.0001 0.0013 -0.0070 -0.2189 0.2649
|
||
14 C :dyy 0.0006 0.0018 0.0001 0.0013 -0.0070 -0.2189 0.2649
|
||
15 C :dzz -0.0013 0.0046 0.0007 -0.0015 -0.0158 -0.1973 0.2397
|
||
16 C :dxx 0.0001 0.0007 -0.0028 0.0056 -0.0045 -0.7446 0.6606
|
||
17 C :dyy 0.0001 0.0007 -0.0028 0.0056 -0.0045 -0.7446 0.6606
|
||
18 C :dzz -0.0000 0.0005 0.0041 0.0079 -0.0033 -0.3472 1.2095
|
||
21 C :fzzz 0.0000 0.0003 0.0026 0.0016 -0.0013 -0.0008 0.0155
|
||
22 C :fxxz -0.0002 0.0003 0.0011 -0.0007 -0.0058 -0.0905 0.0247
|
||
23 C :fyyz -0.0002 0.0003 0.0011 -0.0007 -0.0058 -0.0905 0.0247
|
||
24 C :fzzz -0.0002 0.0005 0.0040 0.0010 -0.0049 -0.0339 0.0950
|
||
25 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0008 0.0027 -0.0101
|
||
26 C :g500 -0.0001 -0.0004 -0.0008 -0.0002 0.0016 0.0054 -0.0202
|
||
27 C :g500 0.0000 -0.0006 0.0005 0.0005 0.0014 0.0082 -0.0132
|
||
28 C :g500 -0.0000 -0.0002 -0.0004 -0.0001 0.0008 0.0027 -0.0101
|
||
29 C :g500 0.0000 -0.0006 0.0005 0.0005 0.0014 0.0082 -0.0132
|
||
30 C :g500 0.0001 -0.0004 0.0017 0.0014 -0.0000 0.0103 0.0047
|
||
31 O :s 1.0019 -0.0003 -0.0095 0.0008 -0.0004 -0.0311 -0.0205
|
||
32 O :s 0.0079 0.0011 0.8176 -0.4529 -0.0477 -0.3193 -0.2090
|
||
33 O :s 0.0003 -0.0005 0.0096 -0.0013 -0.0004 0.3947 0.3362
|
||
34 O :s -0.0020 -0.0002 -0.0359 -0.0379 0.0114 0.1179 -0.0515
|
||
35 O :s -0.0034 0.0014 -0.0855 -0.0965 -0.0525 -5.3594 -5.3253
|
||
36 O :pz -0.0093 -0.0008 -0.2246 -0.7176 0.4081 -0.0459 0.0556
|
||
37 O :pz 0.0066 0.0003 0.0092 0.0046 -0.0030 -0.0581 -0.1419
|
||
38 O :pz -0.0013 -0.0032 -0.0041 0.0502 -0.0095 0.4918 0.9537
|
||
39 O :pz 0.0021 -0.0003 0.0408 0.0528 0.0141 0.9869 1.2851
|
||
40 O :dxx -0.0007 -0.0000 0.0011 -0.0024 0.0008 0.0124 0.0095
|
||
41 O :dyy -0.0007 -0.0000 0.0011 -0.0024 0.0008 0.0124 0.0095
|
||
43 O :dxx 0.0010 -0.0001 -0.0038 -0.0020 0.0018 0.0255 0.0182
|
||
44 O :dyy 0.0010 -0.0001 -0.0038 -0.0020 0.0018 0.0255 0.0182
|
||
45 O :dzz 0.0017 -0.0001 0.0063 0.0112 -0.0057 0.0393 0.0519
|
||
46 O :dxx 0.0003 -0.0002 0.0038 -0.0063 0.0062 0.3784 0.3027
|
||
47 O :dyy 0.0003 -0.0002 0.0038 -0.0063 0.0062 0.3784 0.3027
|
||
48 O :dzz 0.0010 0.0006 0.0171 0.0072 -0.0067 0.2246 0.1306
|
||
52 O :fxxz 0.0004 0.0005 0.0028 -0.0016 -0.0003 -0.0171 -0.0685
|
||
53 O :fyyz 0.0004 0.0005 0.0028 -0.0016 -0.0003 -0.0171 -0.0685
|
||
54 O :fzzz 0.0003 0.0001 0.0005 -0.0033 0.0019 -0.0095 -0.0459
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s 0.0062 -0.0000 -0.0085 0.0058 0.0544 -0.0096 -0.0046
|
||
2 C :s 0.1069 -0.0000 0.1390 0.1004 0.8845 -0.3851 -0.1155
|
||
3 C :s 0.1328 -0.0000 1.0314 -0.1314 -3.7216 0.8805 0.0461
|
||
4 C :s 5.3479 0.0000 -1.1082 2.9101 1.1973 -3.7134 10.1431
|
||
5 C :s -0.5109 -0.0000 -3.6728 4.2513 6.0297 -1.7828 1.0084
|
||
6 C :pz 0.0831 -0.0000 0.4037 0.0873 -0.3057 -1.0709 -0.7954
|
||
7 C :pz -1.1189 -0.0000 -0.7681 -0.7518 0.2817 0.3948 -5.2602
|
||
8 C :pz 8.6155 0.0000 2.5352 4.6357 -2.6767 -3.4412 28.7844
|
||
9 C :pz -0.1268 0.0000 -1.9893 2.0512 -0.8378 -1.3193 0.9415
|
||
10 C :dxx 0.0060 -0.2033 0.0315 0.0011 0.0658 0.0476 0.0031
|
||
11 C :dyy 0.0060 0.2033 0.0315 0.0011 0.0658 0.0476 0.0031
|
||
12 C :dzz -0.0232 0.0000 -0.0736 0.0158 0.0422 -0.1111 0.0275
|
||
13 C :dxx -0.0764 1.0525 0.0209 -0.0510 -0.7749 -0.2139 -0.0281
|
||
14 C :dyy -0.0764 -1.0525 0.0209 -0.0510 -0.7749 -0.2139 -0.0281
|
||
15 C :dzz 0.4622 -0.0000 0.4179 0.0841 -0.8587 0.8252 0.2647
|
||
16 C :dxx 0.3662 -0.6489 0.9572 0.1678 -2.1192 0.5315 0.6374
|
||
17 C :dyy 0.3662 0.6489 0.9572 0.1678 -2.1192 0.5315 0.6374
|
||
18 C :dzz 1.5677 0.0000 -0.4681 0.4050 -2.8386 -1.8776 3.9263
|
||
19 C :fxxz -0.0236 0.0006 -0.0206 -0.0213 -0.0021 -0.0054 -0.0978
|
||
20 C :fyyz -0.0236 -0.0006 -0.0206 -0.0213 -0.0021 -0.0054 -0.0978
|
||
21 C :fzzz -0.0005 -0.0000 -0.0210 -0.0011 -0.0224 -0.0063 -0.0419
|
||
22 C :fxxz -0.6363 -0.0106 -0.2979 -0.3524 0.1311 0.1698 -2.4548
|
||
23 C :fyyz -0.6363 0.0106 -0.2979 -0.3524 0.1311 0.1698 -2.4548
|
||
24 C :fzzz -0.4624 -0.0000 -0.4573 -0.3188 0.0501 -0.0958 -2.0704
|
||
25 C :g500 0.0037 -0.0978 0.0155 0.0010 0.0171 0.0286 -0.0018
|
||
26 C :g500 0.0074 -0.0000 0.0311 0.0020 0.0341 0.0571 -0.0036
|
||
27 C :g500 -0.0146 -0.0987 -0.0100 0.0014 0.0329 -0.0199 -0.0017
|
||
28 C :g500 0.0037 0.0978 0.0155 0.0010 0.0171 0.0286 -0.0018
|
||
29 C :g500 -0.0146 0.0987 -0.0100 0.0014 0.0329 -0.0199 -0.0017
|
||
30 C :g500 -0.0037 0.0000 -0.0408 0.0040 0.0036 -0.0891 0.0531
|
||
31 O :s 0.0281 -0.0000 0.0095 -0.1325 0.0050 -0.0060 0.0187
|
||
32 O :s 0.0010 -0.0000 -0.2434 -0.1722 -0.0377 0.1930 0.2312
|
||
33 O :s 0.0567 -0.0000 -0.2249 1.7509 -0.2924 -0.0154 0.5371
|
||
34 O :s -1.2784 0.0000 0.5231 2.3150 0.1330 1.5006 -1.7395
|
||
35 O :s -6.0717 -0.0000 3.3978 -17.6916 6.1751 5.8405 -18.9696
|
||
36 O :pz -0.2170 0.0000 0.3144 0.0713 0.1182 -0.7283 0.2928
|
||
37 O :pz -0.0594 0.0000 0.3383 -0.0310 0.2209 0.8938 -0.8035
|
||
38 O :pz 1.1156 -0.0000 -1.8484 0.4727 -1.4359 -4.8452 5.4420
|
||
39 O :pz 4.0856 0.0000 0.5070 3.3963 -1.9488 -0.0208 5.5267
|
||
40 O :dxx -0.0047 -0.0040 -0.0079 0.0544 -0.0076 0.0067 0.0099
|
||
41 O :dyy -0.0047 0.0040 -0.0079 0.0544 -0.0076 0.0067 0.0099
|
||
42 O :dzz -0.0233 0.0000 -0.0001 0.0489 0.0103 0.0037 -0.0378
|
||
43 O :dxx -0.0138 0.0024 -0.0175 0.1148 -0.0157 -0.0042 0.0382
|
||
44 O :dyy -0.0138 -0.0024 -0.0175 0.1148 -0.0157 -0.0042 0.0382
|
||
45 O :dzz 0.0766 -0.0000 -0.0125 0.1661 -0.0611 0.0216 0.0712
|
||
46 O :dxx -0.0149 -0.0200 -0.1610 1.7415 -0.2623 0.1737 0.3932
|
||
47 O :dyy -0.0149 0.0200 -0.1610 1.7415 -0.2623 0.1737 0.3932
|
||
48 O :dzz -0.5882 0.0000 -0.0765 1.5051 0.0018 -0.0834 -0.4565
|
||
49 O :fxxz 0.0033 0.0007 0.0073 -0.0016 0.0070 0.0223 -0.0157
|
||
50 O :fyyz 0.0033 -0.0007 0.0073 -0.0016 0.0070 0.0223 -0.0157
|
||
51 O :fzzz 0.0023 0.0000 0.0027 -0.0033 0.0052 0.0106 -0.0060
|
||
52 O :fxxz -0.0186 0.0001 0.1308 -0.0342 0.1299 0.3873 -0.3848
|
||
53 O :fyyz -0.0186 -0.0001 0.1308 -0.0342 0.1299 0.3873 -0.3848
|
||
54 O :fzzz 0.0546 0.0000 0.1493 0.0003 0.0754 0.4327 -0.2630
|
||
55 O :g500 0.0015 -0.0011 -0.0029 0.0198 -0.0044 -0.0006 0.0088
|
||
56 O :g500 0.0030 -0.0000 -0.0057 0.0397 -0.0088 -0.0012 0.0177
|
||
57 O :g500 -0.0090 -0.0007 -0.0015 0.0349 0.0005 0.0108 -0.0158
|
||
58 O :g500 0.0015 0.0011 -0.0029 0.0198 -0.0044 -0.0006 0.0088
|
||
59 O :g500 -0.0090 0.0007 -0.0015 0.0349 0.0005 0.0108 -0.0158
|
||
60 O :g500 -0.0151 0.0000 0.0010 0.0134 0.0097 0.0061 -0.0252
|
||
|
||
Orbital 15
|
||
10 C :dxx 0.0747
|
||
11 C :dyy -0.0747
|
||
13 C :dxx -0.4349
|
||
14 C :dyy 0.4349
|
||
16 C :dxx 0.3072
|
||
17 C :dyy -0.3072
|
||
22 C :fxxz -0.0640
|
||
23 C :fyyz 0.0640
|
||
25 C :g500 0.0369
|
||
27 C :g500 0.0436
|
||
28 C :g500 -0.0369
|
||
29 C :g500 -0.0436
|
||
40 O :dxx -0.0381
|
||
41 O :dyy 0.0381
|
||
43 O :dxx 0.1136
|
||
44 O :dyy -0.1136
|
||
46 O :dxx -0.5355
|
||
47 O :dyy 0.5355
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px -0.4385 -0.6086 -0.5938 -0.2588 0.1654 -1.1791 -0.2010
|
||
2 C :px 0.0040 -0.1910 1.0344 -0.0116 0.0921 -2.9422 -0.2811
|
||
3 C :px 0.0625 0.8746 -4.7601 0.3831 0.0184 12.6412 -0.6375
|
||
4 C :px 0.0526 -0.8518 1.8047 1.2125 0.7473 -1.1490 -0.6745
|
||
5 C :dxz -0.0105 0.0029 0.0181 0.0056 0.3860 0.0470 -0.2007
|
||
6 C :dxz -0.0288 0.0223 -0.1154 0.0738 -1.9475 -0.2833 1.2091
|
||
7 C :dxz -0.0272 -0.0207 0.0306 0.5350 2.1520 0.4065 -1.8903
|
||
8 C :fxxx -0.0002 -0.0064 0.0260 -0.0016 0.0048 -0.0669 -0.0058
|
||
9 C :fxyy -0.0002 -0.0064 0.0260 -0.0016 0.0048 -0.0669 -0.0058
|
||
10 C :fxzz -0.0044 -0.0050 0.0246 0.0073 0.0029 -0.0647 -0.0228
|
||
11 C :fxxx -0.0023 -0.0976 0.4866 -0.0328 0.0270 -1.3585 -0.0503
|
||
12 C :fxyy -0.0023 -0.0976 0.4866 -0.0328 0.0270 -1.3585 -0.0503
|
||
13 C :fxzz -0.0083 -0.1013 0.4822 0.0957 0.1970 -1.3192 -0.5138
|
||
14 C :g500 0.0003 -0.0007 0.0100 -0.0037 0.1816 0.0246 -0.1088
|
||
15 C :g500 0.0003 -0.0007 0.0100 -0.0037 0.1816 0.0246 -0.1088
|
||
16 C :g500 -0.0012 -0.0018 0.0083 0.0123 0.2040 0.0319 -0.1748
|
||
17 O :px -0.8028 0.4599 0.0972 0.6304 -0.2710 -0.0981 0.1392
|
||
18 O :px 0.0108 0.1195 0.0262 -1.1332 0.4565 0.2137 0.3101
|
||
19 O :px -0.0161 -0.4435 -0.1191 4.2804 -1.8386 -0.8012 -0.8810
|
||
20 O :px 0.0107 0.4546 0.1402 -2.7917 -1.2391 -0.2097 2.0890
|
||
21 O :dxz 0.0044 0.0015 0.0026 0.0056 0.0005 0.0080 -0.0641
|
||
22 O :dxz 0.0107 0.0087 0.0162 -0.0453 -0.0392 -0.0157 0.1463
|
||
23 O :dxz 0.0258 -0.0164 0.0092 0.3025 0.3270 0.1360 -2.0933
|
||
24 O :fxxx -0.0002 0.0024 0.0012 -0.0200 0.0053 0.0025 0.0118
|
||
25 O :fxyy -0.0002 0.0024 0.0012 -0.0200 0.0053 0.0025 0.0118
|
||
26 O :fxzz -0.0013 0.0013 0.0008 -0.0147 0.0066 -0.0009 0.0012
|
||
27 O :fxxx 0.0024 0.0519 0.0167 -0.4781 0.1845 0.0810 0.1543
|
||
28 O :fxyy 0.0024 0.0519 0.0167 -0.4781 0.1845 0.0810 0.1543
|
||
29 O :fxzz -0.0024 0.0560 0.0167 -0.5347 0.1237 0.0535 0.3594
|
||
32 O :g500 0.0011 -0.0002 -0.0006 0.0056 0.0054 0.0055 -0.0257
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px 0.0000 -0.1098 -0.0577 -1.0096
|
||
2 C :px -0.0000 -0.0222 0.1473 2.5704
|
||
3 C :px -0.0000 -0.2601 -0.3465 -11.7361
|
||
4 C :px -0.0000 -0.1432 0.5414 1.2817
|
||
5 C :dxz -0.0000 0.7414 0.5317 -0.1147
|
||
6 C :dxz 0.0000 -4.5786 -3.1573 0.6696
|
||
7 C :dxz 0.0000 0.8786 0.9697 -0.0966
|
||
8 C :fxxx -0.0233 0.0086 0.0099 0.0941
|
||
9 C :fxyy 0.0698 0.0086 0.0099 0.0941
|
||
10 C :fxzz 0.0000 -0.0081 -0.0285 0.1087
|
||
11 C :fxxx 0.2137 0.0566 -0.1103 1.7107
|
||
12 C :fxyy -0.6410 0.0566 -0.1103 1.7107
|
||
13 C :fxzz 0.0000 0.0810 0.7151 1.7053
|
||
14 C :g500 0.0013 0.3809 0.2632 -0.0533
|
||
15 C :g500 -0.0039 0.3809 0.2632 -0.0533
|
||
16 C :g500 -0.0000 0.3897 0.3085 -0.0421
|
||
17 O :px -0.0000 0.6128 -0.2847 -0.1065
|
||
18 O :px 0.0000 3.0435 -2.0527 -0.5581
|
||
19 O :px -0.0000 -11.0818 7.0453 1.8356
|
||
20 O :px 0.0000 0.9824 -1.2258 -0.1579
|
||
21 O :dxz 0.0000 -0.0137 -0.0240 -0.0001
|
||
22 O :dxz -0.0000 0.0909 0.0986 -0.0340
|
||
23 O :dxz 0.0000 -0.4261 -0.1192 0.2121
|
||
24 O :fxxx -0.0009 0.0488 -0.0335 -0.0085
|
||
25 O :fxyy 0.0028 0.0488 -0.0335 -0.0085
|
||
26 O :fxzz -0.0000 0.0369 -0.0274 -0.0007
|
||
27 O :fxxx 0.0100 1.2778 -0.8455 -0.2157
|
||
28 O :fxyy -0.0299 1.2778 -0.8455 -0.2157
|
||
29 O :fxzz 0.0000 1.3042 -1.0307 -0.2822
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py -0.4385 -0.6086 -0.5938 -0.2588 -0.1654 -1.1791 -0.2010
|
||
2 C :py 0.0040 -0.1910 1.0344 -0.0116 -0.0921 -2.9422 -0.2811
|
||
3 C :py 0.0625 0.8746 -4.7601 0.3831 -0.0184 12.6412 -0.6375
|
||
4 C :py 0.0526 -0.8518 1.8047 1.2125 -0.7473 -1.1490 -0.6745
|
||
5 C :dyz -0.0105 0.0029 0.0181 0.0056 -0.3860 0.0470 -0.2007
|
||
6 C :dyz -0.0288 0.0223 -0.1154 0.0738 1.9475 -0.2833 1.2091
|
||
7 C :dyz -0.0272 -0.0207 0.0306 0.5350 -2.1520 0.4065 -1.8903
|
||
8 C :fxxy -0.0002 -0.0064 0.0260 -0.0016 -0.0048 -0.0669 -0.0058
|
||
9 C :fyyy -0.0002 -0.0064 0.0260 -0.0016 -0.0048 -0.0669 -0.0058
|
||
10 C :fyzz -0.0044 -0.0050 0.0246 0.0073 -0.0029 -0.0647 -0.0228
|
||
11 C :fxxy -0.0023 -0.0976 0.4866 -0.0328 -0.0270 -1.3585 -0.0503
|
||
12 C :fyyy -0.0023 -0.0976 0.4866 -0.0328 -0.0270 -1.3585 -0.0503
|
||
13 C :fyzz -0.0083 -0.1013 0.4822 0.0957 -0.1970 -1.3192 -0.5138
|
||
14 C :g500 0.0003 -0.0007 0.0100 -0.0037 -0.1816 0.0246 -0.1088
|
||
15 C :g500 0.0003 -0.0007 0.0100 -0.0037 -0.1816 0.0246 -0.1088
|
||
16 C :g500 -0.0012 -0.0018 0.0083 0.0123 -0.2040 0.0319 -0.1748
|
||
17 O :py -0.8028 0.4599 0.0972 0.6304 0.2710 -0.0981 0.1392
|
||
18 O :py 0.0108 0.1195 0.0262 -1.1332 -0.4565 0.2137 0.3101
|
||
19 O :py -0.0161 -0.4435 -0.1191 4.2804 1.8386 -0.8012 -0.8810
|
||
20 O :py 0.0107 0.4546 0.1402 -2.7917 1.2391 -0.2097 2.0890
|
||
21 O :dyz 0.0044 0.0015 0.0026 0.0056 -0.0005 0.0080 -0.0641
|
||
22 O :dyz 0.0107 0.0087 0.0162 -0.0453 0.0392 -0.0157 0.1463
|
||
23 O :dyz 0.0258 -0.0164 0.0092 0.3025 -0.3270 0.1360 -2.0933
|
||
24 O :fxxy -0.0002 0.0024 0.0012 -0.0200 -0.0053 0.0025 0.0118
|
||
25 O :fyyy -0.0002 0.0024 0.0012 -0.0200 -0.0053 0.0025 0.0118
|
||
26 O :fyzz -0.0013 0.0013 0.0008 -0.0147 -0.0066 -0.0009 0.0012
|
||
27 O :fxxy 0.0024 0.0519 0.0167 -0.4781 -0.1845 0.0810 0.1543
|
||
28 O :fyyy 0.0024 0.0519 0.0167 -0.4781 -0.1845 0.0810 0.1543
|
||
29 O :fyzz -0.0024 0.0560 0.0167 -0.5347 -0.1237 0.0535 0.3594
|
||
32 O :g500 0.0011 -0.0002 -0.0006 0.0056 -0.0054 0.0055 -0.0257
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py 0.0000 -0.1098 -0.0577 -1.0096
|
||
2 C :py 0.0000 -0.0222 0.1473 2.5704
|
||
3 C :py -0.0000 -0.2601 -0.3465 -11.7361
|
||
4 C :py -0.0000 -0.1432 0.5414 1.2817
|
||
5 C :dyz -0.0000 0.7414 0.5317 -0.1147
|
||
6 C :dyz 0.0000 -4.5786 -3.1573 0.6696
|
||
7 C :dyz 0.0000 0.8786 0.9697 -0.0966
|
||
8 C :fxxy 0.0698 0.0086 0.0099 0.0941
|
||
9 C :fyyy -0.0233 0.0086 0.0099 0.0941
|
||
10 C :fyzz 0.0000 -0.0081 -0.0285 0.1087
|
||
11 C :fxxy -0.6410 0.0566 -0.1103 1.7107
|
||
12 C :fyyy 0.2137 0.0566 -0.1103 1.7107
|
||
13 C :fyzz 0.0000 0.0810 0.7151 1.7053
|
||
14 C :g500 -0.0039 0.3809 0.2632 -0.0533
|
||
15 C :g500 0.0013 0.3809 0.2632 -0.0533
|
||
16 C :g500 -0.0000 0.3897 0.3085 -0.0421
|
||
17 O :py -0.0000 0.6128 -0.2847 -0.1065
|
||
18 O :py 0.0000 3.0435 -2.0527 -0.5581
|
||
19 O :py -0.0000 -11.0818 7.0453 1.8356
|
||
20 O :py 0.0000 0.9824 -1.2258 -0.1579
|
||
21 O :dyz 0.0000 -0.0137 -0.0240 -0.0001
|
||
22 O :dyz -0.0000 0.0909 0.0986 -0.0340
|
||
23 O :dyz 0.0000 -0.4261 -0.1192 0.2121
|
||
24 O :fxxy 0.0028 0.0488 -0.0335 -0.0085
|
||
25 O :fyyy -0.0009 0.0488 -0.0335 -0.0085
|
||
26 O :fyzz 0.0000 0.0369 -0.0274 -0.0007
|
||
27 O :fxxy -0.0299 1.2778 -0.8455 -0.2157
|
||
28 O :fyyy 0.0100 1.2778 -0.8455 -0.2157
|
||
29 O :fyzz 0.0000 1.3042 -1.0307 -0.2822
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :dxy 0.4065 -0.1493 -1.1588 0.0023 -2.2751 -1.4404 0.0971
|
||
2 C :dxy -2.1051 0.8698 6.9697 -0.0124 10.1971 6.8860 -0.6051
|
||
3 C :dxy 1.2979 -0.6144 -1.1607 0.3209 -0.8954 -0.6120 -0.2371
|
||
4 C :fxyz -0.0012 -0.0157 0.0080 -0.1146 0.0277 -0.0982 -0.0185
|
||
5 C :fxyz 0.0212 0.1280 -0.0222 1.2663 -0.1868 0.4636 -0.4866
|
||
6 C :g500 0.1957 -0.0738 -0.5965 0.0006 -1.1002 -0.6720 0.0478
|
||
7 C :g500 0.1957 -0.0738 -0.5965 0.0006 -1.1002 -0.6720 0.0478
|
||
8 C :g500 0.1973 -0.0872 -0.6004 0.0264 -1.0662 -0.7927 -0.0164
|
||
9 O :dxy 0.0080 0.0763 -0.0139 -0.0128 -0.0110 0.0004 -0.0261
|
||
10 O :dxy -0.0049 -0.2272 0.0758 0.0433 0.2874 -0.4684 -0.7805
|
||
11 O :dxy 0.0400 1.0710 -0.1486 -0.8697 -0.0741 0.0487 1.0634
|
||
12 O :fxyz -0.0013 -0.0009 0.0001 -0.0095 0.0314 -0.0582 0.0620
|
||
13 O :fxyz -0.0002 -0.0055 -0.0386 0.0506 -0.3946 0.8328 -0.8060
|
||
14 O :g500 0.0022 0.0130 -0.0044 0.0049 0.0010 -0.0131 -0.0386
|
||
15 O :g500 0.0022 0.0130 -0.0044 0.0049 0.0010 -0.0131 -0.0386
|
||
16 O :g500 0.0014 0.0160 -0.0000 -0.0111 -0.0015 -0.0049 -0.0371
|
||
|
||
Orbital 8 9 10
|
||
1 C :dxy -0.0000 0.3908 0.0610
|
||
2 C :dxy 0.0000 -2.1454 -0.3903
|
||
3 C :dxy -0.0000 -0.0117 0.1100
|
||
4 C :fxyz 0.0000 0.0328 -1.1609
|
||
5 C :fxyz -0.0000 -0.6604 0.6236
|
||
6 C :g500 -0.2884 0.3235 0.0344
|
||
7 C :g500 0.2884 0.3235 0.0344
|
||
8 C :g500 0.0000 -0.6055 0.1013
|
||
9 O :dxy -0.0000 0.0735 0.0484
|
||
10 O :dxy -0.0000 -0.0315 -0.0497
|
||
11 O :dxy -0.0000 0.5286 -0.2479
|
||
12 O :fxyz -0.0000 0.0589 0.0294
|
||
13 O :fxyz 0.0000 -0.8833 -0.0563
|
||
14 O :g500 -0.0059 0.0408 0.0322
|
||
15 O :g500 0.0059 0.0408 0.0322
|
||
16 O :g500 0.0000 0.0194 -0.0727
|
||
|
||
Total CPU time used in SIRIUS : 2.61 seconds
|
||
Total wall time used in SIRIUS : 0.97 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 14:03:03 2020
|
||
Host name : nazare050.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 : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -113.2414711391111268
|
||
Iter. 1: Coupled cluster CC2 energy : -113.2407887298616203
|
||
Iter. 2: Coupled cluster CC2 energy : -113.2488539818493649
|
||
Iter. 3: Coupled cluster CC2 energy : -113.2517633997934183
|
||
Iter. 4: Coupled cluster CC2 energy : -113.2515629969546893
|
||
Iter. 5: Coupled cluster CC2 energy : -113.2515124454605768
|
||
Iter. 6: Coupled cluster CC2 energy : -113.2515244607069604
|
||
Iter. 7: Coupled cluster CC2 energy : -113.2515252678004458
|
||
Iter. 8: Coupled cluster CC2 energy : -113.2515247061426464
|
||
Iter. 9: Coupled cluster CC2 energy : -113.2515246613807705
|
||
Iter. 10: Coupled cluster CC2 energy : -113.2515246429530293
|
||
Iter. 11: Coupled cluster CC2 energy : -113.2515246347824842
|
||
|
||
CC2 energy converged to within 0.10D-07 is -113.251524634782
|
||
Final 2-norm of the CC vector function: 3.81726323D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7815660841
|
||
|
||
Total MP2 energy: -113.2414711391
|
||
|
||
Total CC2 energy: -113.2515246348
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
Start vector guessed from diagonal
|
||
... selected element no.276
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3695018485 10.0546567660
|
||
2 0.4599008206 12.5145379278
|
||
3 0.4991204643 13.5817587202
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.882022786275158
|
||
@@ 1 2 -112.791623814181619
|
||
@@ 1 3 -112.752404170515291
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0549 %
|
||
|
||
Double Excitation Contribution : 3.9451 %
|
||
|
||
||T1||/||T2|| : 4.9343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.649163 |
|
||
| 2 2 | 2 1 | 277 | | 0.224974 |
|
||
| 3 3 | 1 1 | 307 | | -0.649163 |
|
||
| 3 3 | 2 1 | 308 | | -0.224974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.065701 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.045483 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.065701 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.045483 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
Printed all single excitations greater than 0.196015
|
||
|
||
Printed all double excitations greater than 0.039725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5145 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5494 %
|
||
|
||
Double Excitation Contribution : 5.4506 %
|
||
|
||
||T1||/||T2|| : 4.1649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.724743 |
|
||
| 2 2 | 1 1 | 276 | | 0.418341 |
|
||
| 3 3 | 1 1 | 307 | | 0.418341 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.046910 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.047465 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.047465 |
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.050247 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.082945 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | -0.050247 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9455
|
||
|
||
Printed all single excitations greater than 0.194473
|
||
|
||
Printed all double excitations greater than 0.046693
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5818 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2627 %
|
||
|
||
Double Excitation Contribution : 4.7373 %
|
||
|
||
||T1||/||T2|| : 4.4843
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.392484 |
|
||
| 1 1 | 2 5 | 222 | | 0.732585 |
|
||
| 2 2 | 1 1 | 276 | | -0.316770 |
|
||
| 3 3 | 1 1 | 307 | | -0.316770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.045100 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | 0.065309 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9475
|
||
|
||
Printed all single excitations greater than 0.195205
|
||
|
||
Printed all double excitations greater than 0.043531
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.307
|
||
Start vector guessed from diagonal
|
||
... selected element no.276
|
||
Start vector guessed from diagonal
|
||
... selected element no.221
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3014919415 8.2040130566
|
||
2 0.3316265387 9.0240171587
|
||
3 0.4468869934 12.1604136754
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.950032693272760
|
||
@@ 1 2 -112.919898096086925
|
||
@@ 1 3 -112.804637641397804
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0020 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4962 % / 0.5017 %
|
||
|
||
||T1||/||T2|| : 9.9601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.646458 |
|
||
| 2 2 | 2 1 | 277 | | 0.235876 |
|
||
| 3 3 | 1 1 | 307 | | 0.646458 |
|
||
| 3 3 | 2 1 | 308 | | 0.235876 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.043490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9742
|
||
|
||
|
||
Printed all single excitations greater than 0.199000
|
||
|
||
|
||
Printed all double excitations greater than 0.019980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8598 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2450 % / 0.8953 %
|
||
|
||
||T1||/||T2|| : 9.3114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.651817 |
|
||
| 2 2 | 2 1 | 277 | | -0.231890 |
|
||
| 3 3 | 1 1 | 307 | | 0.651817 |
|
||
| 3 3 | 2 1 | 308 | | 0.231890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.051284 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
|
||
Printed all single excitations greater than 0.198857
|
||
|
||
|
||
Printed all double excitations greater than 0.021356
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7335 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3987 % / 0.8678 %
|
||
|
||
||T1||/||T2|| : 8.8293
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.949111 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 276 166 | (-) 38116 | 0.027280 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.024299 |
|
||
| 3 1 3 1 | 1 1 1 4 | 307 166 | (-) 47137 | 0.027280 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.024299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9505
|
||
|
||
|
||
Printed all single excitations greater than 0.198729
|
||
|
||
|
||
Printed all double excitations greater than 0.022508
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
Start vector guessed from diagonal
|
||
... selected element no.157
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3073967356 8.3646906773
|
||
2 0.5002481125 13.6124435895
|
||
3 0.5371038632 14.6153395817
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.944127899182561
|
||
@@ 2 2 -112.751276522282765
|
||
@@ 2 3 -112.714420771600203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8499 %
|
||
|
||
Double Excitation Contribution : 4.1501 %
|
||
|
||
||T1||/||T2|| : 4.8058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.911543 |
|
||
| 2 1 | 2 5 | 126 | | 0.269166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.060561 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.041109 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.073783 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.041829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.195806
|
||
|
||
Printed all double excitations greater than 0.040743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3056 %
|
||
|
||
Double Excitation Contribution : 7.6944 %
|
||
|
||
||T1||/||T2|| : 3.4636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.872235 |
|
||
| 2 1 | 2 4 | 95 | | 0.255189 |
|
||
| 2 1 | 1 5 | 125 | | 0.228947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.072368 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.105859 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.082752 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | -0.082294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.192152
|
||
|
||
Printed all double excitations greater than 0.055478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8848 %
|
||
|
||
Double Excitation Contribution : 4.1152 %
|
||
|
||
||T1||/||T2|| : 4.8270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.332530 |
|
||
| 2 1 | 1 5 | 125 | | 0.223528 |
|
||
| 2 1 | 2 5 | 126 | | -0.865404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 32 3 3 | 88 142 | 31954 | -0.044645 |
|
||
| 2 1 1 1 | 26 32 4 3 | 119 142 | 31985 | -0.046331 |
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.049362 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | 42009 | -0.041398 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.048467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.195842
|
||
|
||
Printed all double excitations greater than 0.040572
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.156
|
||
Start vector guessed from diagonal
|
||
... selected element no.157
|
||
3 5.42978394D-01 4.86480383D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.22866541
|
||
2 0.51745233
|
||
3 0.54297839
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00486480
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2287125530 6.2235851530
|
||
2 0.4403114497 11.9814840296
|
||
3 0.5226037042 14.2207701846
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -113.022812081792850
|
||
@@ 2 2 -112.811213185089414
|
||
@@ 2 3 -112.728920930580117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2129 % / 0.5619 %
|
||
|
||
||T1||/||T2|| : 11.3164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.919447 |
|
||
| 2 1 | 2 5 | 126 | | 0.349897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.021350 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.018797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199224
|
||
|
||
|
||
Printed all double excitations greater than 0.017605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5930 % / 1.4563 %
|
||
|
||
||T1||/||T2|| : 6.9135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.914191 |
|
||
| 2 1 | 2 4 | 95 | | -0.334113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (+) 31648 | 0.037109 |
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.043088 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.031860 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.039587 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197940
|
||
|
||
|
||
Printed all double excitations greater than 0.028631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4128 % / 0.9578 %
|
||
|
||
||T1||/||T2|| : 8.4830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.469586 |
|
||
| 2 1 | 1 5 | 125 | | 0.302652 |
|
||
| 2 1 | 2 5 | 126 | | -0.804361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.024436 |
|
||
| 2 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.023541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198625
|
||
|
||
|
||
Printed all double excitations greater than 0.023414
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3073967356 8.3646906773
|
||
2 0.5002481125 13.6124435895
|
||
3 0.5371038632 14.6153395817
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.944127899182547
|
||
@@ 3 2 -112.751276522282751
|
||
@@ 3 3 -112.714420771600203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3647 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8499 %
|
||
|
||
Double Excitation Contribution : 4.1501 %
|
||
|
||
||T1||/||T2|| : 4.8058
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.911543 |
|
||
| 3 1 | 2 5 | 126 | | 0.269166 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.073783 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.041109 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.060561 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.041829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9570
|
||
|
||
Printed all single excitations greater than 0.195806
|
||
|
||
Printed all double excitations greater than 0.040743
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6124 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3056 %
|
||
|
||
Double Excitation Contribution : 7.6944 %
|
||
|
||
||T1||/||T2|| : 3.4636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.872235 |
|
||
| 3 1 | 2 4 | 95 | | 0.255189 |
|
||
| 3 1 | 1 5 | 125 | | 0.228947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | -0.082294 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.082752 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.105859 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | -0.072368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.192152
|
||
|
||
Printed all double excitations greater than 0.055478
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6153 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8848 %
|
||
|
||
Double Excitation Contribution : 4.1152 %
|
||
|
||
||T1||/||T2|| : 4.8270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.332530 |
|
||
| 3 1 | 1 5 | 125 | | 0.223528 |
|
||
| 3 1 | 2 5 | 126 | | -0.865404 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 32 3 3 | 88 142 | 31954 | -0.046331 |
|
||
| 3 1 1 1 | 26 32 4 3 | 119 142 | 31985 | -0.044645 |
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.049362 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | 42009 | -0.041398 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.048467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9592
|
||
|
||
Printed all single excitations greater than 0.195842
|
||
|
||
Printed all double excitations greater than 0.040572
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.125
|
||
Start vector guessed from diagonal
|
||
... selected element no.172
|
||
Start vector guessed from diagonal
|
||
... selected element no.173
|
||
3 5.42978394D-01 4.86480383D-03 *** CCRED WARNING **** COMPLEX VALUE.
|
||
|
||
|
||
REDUCED EIGENVALUES real part:
|
||
|
||
Column 1
|
||
1 0.22866541
|
||
2 0.51745233
|
||
3 0.54297839
|
||
==== End of matrix output ====
|
||
|
||
REDUCED EIGENVALUES imaginary part:
|
||
|
||
Column 1
|
||
3 0.00486480
|
||
==== End of matrix output ====
|
||
**WARNING CCRED: COMPLEX EIGENVALUES.
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2287125530 6.2235851541
|
||
2 0.4403114516 11.9814840808
|
||
3 0.5226037043 14.2207701860
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -113.022812081755433
|
||
@@ 3 2 -112.811213183208679
|
||
@@ 3 3 -112.728920930526840
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2236 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2129 % / 0.5619 %
|
||
|
||
||T1||/||T2|| : 11.3164
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.919447 |
|
||
| 3 1 | 2 5 | 126 | | 0.349897 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.018797 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.021350 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
|
||
Printed all single excitations greater than 0.199224
|
||
|
||
|
||
Printed all double excitations greater than 0.017605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9507 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5930 % / 1.4563 %
|
||
|
||
||T1||/||T2|| : 6.9135
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.914191 |
|
||
| 3 1 | 2 4 | 95 | | -0.334113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.039587 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.031860 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.043088 |
|
||
| 2 2 3 1 | 29 4 1 5 | 140 128 | (+) 94336 | -0.037109 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9763
|
||
|
||
|
||
Printed all single excitations greater than 0.197940
|
||
|
||
|
||
Printed all double excitations greater than 0.028631
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2208 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6294 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4128 % / 0.9578 %
|
||
|
||
||T1||/||T2|| : 8.4830
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.469586 |
|
||
| 3 1 | 1 5 | 125 | | 0.302652 |
|
||
| 3 1 | 2 5 | 126 | | -0.804361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 26 32 3 3 | 88 142 | (-) 31954 | 0.023541 |
|
||
| 3 1 1 1 | 26 32 4 3 | 119 142 | (-) 31985 | 0.024436 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
|
||
Printed all single excitations greater than 0.198625
|
||
|
||
|
||
Printed all double excitations greater than 0.023414
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3580060226 9.7418394297
|
||
2 0.3695015831 10.0546495426
|
||
3 0.6243635373 16.9897961002
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.893518612211153
|
||
@@ 4 2 -112.882023051731821
|
||
@@ 4 3 -112.627161097482869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7418 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7861 %
|
||
|
||
Double Excitation Contribution : 4.2139 %
|
||
|
||
||T1||/||T2|| : 4.7677
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.646017 |
|
||
| 2 3 | 2 1 | 113 | | -0.226091 |
|
||
| 3 2 | 1 1 | 81 | | 0.646030 |
|
||
| 3 2 | 2 1 | 82 | | 0.226096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.058427 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.058428 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.058428 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.058427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.195741
|
||
|
||
Printed all double excitations greater than 0.041056
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0797 %
|
||
|
||
Double Excitation Contribution : 4.9203 %
|
||
|
||
||T1||/||T2|| : 4.3959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.645867 |
|
||
| 2 3 | 2 1 | 113 | | 0.223831 |
|
||
| 3 2 | 1 1 | 81 | | 0.645853 |
|
||
| 3 2 | 2 1 | 82 | | 0.223826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.062297 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.062300 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.068440 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.068437 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
Printed all single excitations greater than 0.195018
|
||
|
||
Printed all double excitations greater than 0.044364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9898 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.0737 %
|
||
|
||
Double Excitation Contribution : 5.9263 %
|
||
|
||
||T1||/||T2|| : 3.9842
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.223902 |
|
||
| 2 3 | 2 1 | 113 | | 0.641423 |
|
||
| 3 2 | 1 1 | 81 | | -0.223924 |
|
||
| 3 2 | 2 1 | 82 | | 0.641490 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.078507 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.072925 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.072919 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.078499 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
Printed all single excitations greater than 0.193983
|
||
|
||
Printed all double excitations greater than 0.048688
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.112
|
||
Start vector guessed from diagonal
|
||
... selected element no. 81
|
||
Start vector guessed from diagonal
|
||
... selected element no.113
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3316258781 9.0239991820
|
||
2 0.3570479989 9.7157702791
|
||
3 0.6227569399 16.9460783602
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.919898756718283
|
||
@@ 4 2 -112.894476635894321
|
||
@@ 4 3 -112.628767694913606
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8597 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2450 % / 0.8953 %
|
||
|
||
||T1||/||T2|| : 9.3110
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.651811 |
|
||
| 2 3 | 2 1 | 113 | | 0.231883 |
|
||
| 3 2 | 1 1 | 81 | | 0.651824 |
|
||
| 3 2 | 2 1 | 82 | | 0.231890 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.024109 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.024110 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.027176 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.027176 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9798
|
||
|
||
|
||
Printed all single excitations greater than 0.198856
|
||
|
||
|
||
Printed all double excitations greater than 0.021357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2789 % / 1.1328 %
|
||
|
||
||T1||/||T2|| : 8.3569
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.655732 |
|
||
| 2 3 | 2 1 | 113 | | 0.228115 |
|
||
| 3 2 | 1 1 | 81 | | -0.655717 |
|
||
| 3 2 | 2 1 | 82 | | -0.228113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.026507 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.026507 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.032719 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.032719 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9837
|
||
|
||
|
||
Printed all single excitations greater than 0.198583
|
||
|
||
|
||
Printed all double excitations greater than 0.023763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0906 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5101 % / 1.3993 %
|
||
|
||
||T1||/||T2|| : 7.1675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.228575 |
|
||
| 2 3 | 2 1 | 113 | | 0.654311 |
|
||
| 3 2 | 1 1 | 81 | | -0.228507 |
|
||
| 3 2 | 2 1 | 82 | | 0.654124 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.038616 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.035750 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.035763 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.038629 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198081
|
||
|
||
|
||
Printed all double excitations greater than 0.027636
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.2515246347824842
|
||
Iter. 1: Coupled cluster CCSD energy : -113.2283944436989600
|
||
Iter. 2: Coupled cluster CCSD energy : -113.2382390495535560
|
||
Iter. 3: Coupled cluster CCSD energy : -113.2409894075819921
|
||
Iter. 4: Coupled cluster CCSD energy : -113.2410771027130352
|
||
Iter. 5: Coupled cluster CCSD energy : -113.2410997132125203
|
||
Iter. 6: Coupled cluster CCSD energy : -113.2410694170655034
|
||
Iter. 7: Coupled cluster CCSD energy : -113.2410597867572477
|
||
Iter. 8: Coupled cluster CCSD energy : -113.2410579148171905
|
||
Iter. 9: Coupled cluster CCSD energy : -113.2410570382413368
|
||
Iter. 10: Coupled cluster CCSD energy : -113.2410570569553414
|
||
Iter. 11: Coupled cluster CCSD energy : -113.2410569199241195
|
||
Iter. 12: Coupled cluster CCSD energy : -113.2410569126096931
|
||
|
||
CCSD energy converged to within 0.10D-07 is -113.241056912610
|
||
Final 2-norm of the CC vector function: 2.50082946D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7815660841
|
||
|
||
Total RSTAR energy: -113.2515246348
|
||
|
||
Total CCSD energy: -113.2410569126
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3505962434 9.5402090815
|
||
2 0.4659903971 12.6802437349
|
||
3 0.5034703430 13.7001249408
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.890460669216694
|
||
@@ 1 2 -112.775066515461688
|
||
@@ 1 3 -112.737586569641749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.9189 %
|
||
|
||
Double Excitation Contribution : 6.0811 %
|
||
|
||
||T1||/||T2|| : 3.9299
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.638956 |
|
||
| 2 2 | 2 1 | 277 | | 0.228764 |
|
||
| 3 3 | 1 1 | 307 | | -0.638956 |
|
||
| 3 3 | 2 1 | 308 | | -0.228764 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.082173 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.063960 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.082173 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.063960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9710
|
||
|
||
Printed all single excitations greater than 0.193824
|
||
|
||
Printed all double excitations greater than 0.049320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.6802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1718 %
|
||
|
||
Double Excitation Contribution : 6.8282 %
|
||
|
||
||T1||/||T2|| : 3.6939
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.772575 |
|
||
| 2 2 | 1 1 | 276 | | 0.367856 |
|
||
| 3 3 | 1 1 | 307 | | 0.367856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.054163 |
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.055404 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.060123 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.055404 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.060123 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.052918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9416
|
||
|
||
Printed all single excitations greater than 0.193051
|
||
|
||
Printed all double excitations greater than 0.052262
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7001 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7926 %
|
||
|
||
Double Excitation Contribution : 6.2074 %
|
||
|
||
||T1||/||T2|| : 3.8871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.240041 |
|
||
| 1 1 | 2 5 | 222 | | 0.833941 |
|
||
| 2 2 | 1 1 | 276 | | -0.251193 |
|
||
| 3 3 | 1 1 | 307 | | -0.251193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.059313 |
|
||
| 1 1 1 1 | 7 2 5 5 | 227 222 | 25873 | 0.050498 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.050621 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.050621 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
Printed all single excitations greater than 0.193693
|
||
|
||
Printed all double excitations greater than 0.049829
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2861669571 7.7869990173
|
||
2 0.3180522856 8.6546429436
|
||
3 0.4497583937 12.2385484534
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.954889955530618
|
||
@@ 1 2 -112.923004626963177
|
||
@@ 1 3 -112.791298518882456
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7870 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9286 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4701 % / 0.6013 %
|
||
|
||
||T1||/||T2|| : 9.6093
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.645097 |
|
||
| 2 2 | 2 1 | 277 | | 0.235154 |
|
||
| 3 3 | 1 1 | 307 | | 0.645097 |
|
||
| 3 3 | 2 1 | 308 | | 0.235154 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.041783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
|
||
Printed all single excitations greater than 0.198926
|
||
|
||
|
||
Printed all double excitations greater than 0.020701
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6546 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1799 % / 1.1096 %
|
||
|
||
||T1||/||T2|| : 8.7489
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.649873 |
|
||
| 2 2 | 2 1 | 277 | | -0.232957 |
|
||
| 3 3 | 1 1 | 307 | | 0.649873 |
|
||
| 3 3 | 2 1 | 308 | | 0.232957 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.055837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
|
||
Printed all double excitations greater than 0.022712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2385 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4499 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2995 % / 1.2506 %
|
||
|
||
||T1||/||T2|| : 7.9694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.948707 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.029150 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.031235 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.029150 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.031235 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9506
|
||
|
||
|
||
Printed all single excitations greater than 0.198444
|
||
|
||
|
||
Printed all double excitations greater than 0.024901
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3056428969 8.3169662987
|
||
2 0.4971480191 13.5280857560
|
||
3 0.5395204106 14.6810971819
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.935414015704382
|
||
@@ 2 2 -112.743908893545594
|
||
@@ 2 3 -112.701536502011479
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7050 %
|
||
|
||
Double Excitation Contribution : 5.2950 %
|
||
|
||
||T1||/||T2|| : 4.2291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.908112 |
|
||
| 2 1 | 2 5 | 126 | | 0.272634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.052720 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.065286 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.078202 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.054993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.194633
|
||
|
||
Printed all double excitations greater than 0.046022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7199 %
|
||
|
||
Double Excitation Contribution : 13.2801 %
|
||
|
||
||T1||/||T2|| : 2.5554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.844561 |
|
||
| 2 1 | 2 4 | 95 | | 0.247112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.207879 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.108740 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.102517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9165
|
||
|
||
Printed all single excitations greater than 0.186247
|
||
|
||
Printed all double excitations greater than 0.072884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8201 %
|
||
|
||
Double Excitation Contribution : 5.1799 %
|
||
|
||
||T1||/||T2|| : 4.2785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.496786 |
|
||
| 2 1 | 1 5 | 125 | | 0.205815 |
|
||
| 2 1 | 2 5 | 126 | | -0.780030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058859 |
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.045938 |
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | 52511 | -0.057507 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.064222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
Printed all single excitations greater than 0.194751
|
||
|
||
Printed all double excitations greater than 0.045519
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2254670708 6.1352710891
|
||
2 0.4420359423 12.0284098595
|
||
3 0.5230117192 14.2318728388
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -113.015589841850982
|
||
@@ 2 2 -112.799020970347627
|
||
@@ 2 3 -112.718045193360169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1737 % / 0.8157 %
|
||
|
||
||T1||/||T2|| : 10.0036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.915738 |
|
||
| 2 1 | 2 5 | 126 | | 0.355074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.022365 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.026690 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.020253 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.022942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3641 % / 1.7305 %
|
||
|
||
||T1||/||T2|| : 6.8368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.910302 |
|
||
| 2 1 | 2 4 | 95 | | -0.334115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.034901 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.047642 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.036961 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.031360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.197894
|
||
|
||
|
||
Printed all double excitations greater than 0.028945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2948 % / 1.3722 %
|
||
|
||
||T1||/||T2|| : 7.6804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.523833 |
|
||
| 2 1 | 1 5 | 125 | | 0.291574 |
|
||
| 2 1 | 2 5 | 126 | | -0.771870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.037906 |
|
||
| 2 1 1 1 | 17 13 3 5 | 79 233 | (-) 52511 | 0.026623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198326
|
||
|
||
|
||
Printed all double excitations greater than 0.025822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3056428969 8.3169662987
|
||
2 0.4971480191 13.5280857560
|
||
3 0.5395204106 14.6810971819
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.935414015704367
|
||
@@ 3 2 -112.743908893545594
|
||
@@ 3 3 -112.701536502011564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.7050 %
|
||
|
||
Double Excitation Contribution : 5.2950 %
|
||
|
||
||T1||/||T2|| : 4.2291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.908112 |
|
||
| 3 1 | 2 5 | 126 | | 0.272634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.078202 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.065286 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.052720 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.054993 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9566
|
||
|
||
Printed all single excitations greater than 0.194633
|
||
|
||
Printed all double excitations greater than 0.046022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.5281 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.7199 %
|
||
|
||
Double Excitation Contribution : 13.2801 %
|
||
|
||
||T1||/||T2|| : 2.5554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.844561 |
|
||
| 3 1 | 2 4 | 95 | | 0.247112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.108740 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.207879 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.102517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9165
|
||
|
||
Printed all single excitations greater than 0.186247
|
||
|
||
Printed all double excitations greater than 0.072884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6811 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8201 %
|
||
|
||
Double Excitation Contribution : 5.1799 %
|
||
|
||
||T1||/||T2|| : 4.2785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.496786 |
|
||
| 3 1 | 1 5 | 125 | | 0.205815 |
|
||
| 3 1 | 2 5 | 126 | | -0.780030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.058859 |
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.045938 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | 57934 | -0.057507 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.064222 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
Printed all single excitations greater than 0.194751
|
||
|
||
Printed all double excitations greater than 0.045519
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2254670708 6.1352710891
|
||
2 0.4420359423 12.0284098595
|
||
3 0.5230117193 14.2318728388
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -113.015589841850868
|
||
@@ 3 2 -112.799020970347470
|
||
@@ 3 3 -112.718045193359529
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1737 % / 0.8157 %
|
||
|
||
||T1||/||T2|| : 10.0036
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.915738 |
|
||
| 3 1 | 2 5 | 126 | | 0.355074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.026690 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.022365 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.020253 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.022942 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
|
||
Printed all single excitations greater than 0.199008
|
||
|
||
|
||
Printed all double excitations greater than 0.019894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0284 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3641 % / 1.7305 %
|
||
|
||
||T1||/||T2|| : 6.8368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.910302 |
|
||
| 3 1 | 2 4 | 95 | | -0.334115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.036961 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.047642 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.034901 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.031360 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9727
|
||
|
||
|
||
Printed all single excitations greater than 0.197894
|
||
|
||
|
||
Printed all double excitations greater than 0.028945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.2319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2948 % / 1.3722 %
|
||
|
||
||T1||/||T2|| : 7.6804
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.523833 |
|
||
| 3 1 | 1 5 | 125 | | 0.291574 |
|
||
| 3 1 | 2 5 | 126 | | -0.771870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.037906 |
|
||
| 3 1 1 1 | 16 37 3 5 | 78 257 | (-) 57934 | 0.026623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
|
||
Printed all single excitations greater than 0.198326
|
||
|
||
|
||
Printed all double excitations greater than 0.025822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3453516647 9.3974968352
|
||
2 0.3505957705 9.5401962141
|
||
3 0.6223352458 16.9346034814
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.895705247926614
|
||
@@ 4 2 -112.890461142087673
|
||
@@ 4 3 -112.618721666791387
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3975 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6177 %
|
||
|
||
Double Excitation Contribution : 5.3823 %
|
||
|
||
||T1||/||T2|| : 4.1928
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.640103 |
|
||
| 2 3 | 2 1 | 113 | | -0.228204 |
|
||
| 3 2 | 1 1 | 81 | | 0.640103 |
|
||
| 3 2 | 2 1 | 82 | | 0.228204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.068034 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.068034 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.068034 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.068034 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9706
|
||
|
||
Printed all single excitations greater than 0.194543
|
||
|
||
Printed all double excitations greater than 0.046400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5402 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2972 %
|
||
|
||
Double Excitation Contribution : 7.7028 %
|
||
|
||
||T1||/||T2|| : 3.4616
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.633419 |
|
||
| 2 3 | 2 1 | 113 | | 0.226770 |
|
||
| 3 2 | 1 1 | 81 | | 0.633419 |
|
||
| 3 2 | 2 1 | 82 | | 0.226770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.073575 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.076419 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.076419 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.086511 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.086511 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9682
|
||
|
||
Printed all single excitations greater than 0.192143
|
||
|
||
Printed all double excitations greater than 0.055508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2761 %
|
||
|
||
Double Excitation Contribution : 6.7239 %
|
||
|
||
||T1||/||T2|| : 3.7246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.229870 |
|
||
| 2 3 | 2 1 | 113 | | 0.635027 |
|
||
| 3 2 | 1 1 | 81 | | -0.229880 |
|
||
| 3 2 | 2 1 | 82 | | 0.635055 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | 78649 | -0.076986 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | 78680 | -0.061036 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | 89096 | -0.061033 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | 89127 | -0.076983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.193159
|
||
|
||
Printed all double excitations greater than 0.051861
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3180536790 8.6546808597
|
||
2 0.3391845894 9.2296821814
|
||
3 0.6200748625 16.8730953214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.923003233570299
|
||
@@ 4 2 -112.901872323169499
|
||
@@ 4 3 -112.620982050146594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6547 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7104 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1799 % / 1.1097 %
|
||
|
||
||T1||/||T2|| : 8.7490
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.649859 |
|
||
| 2 3 | 2 1 | 113 | | 0.232999 |
|
||
| 3 2 | 1 1 | 81 | | 0.649859 |
|
||
| 3 2 | 2 1 | 82 | | 0.232999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.024012 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.024012 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.031829 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.031829 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9780
|
||
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
|
||
Printed all double excitations greater than 0.022712
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0467 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1958 % / 1.7575 %
|
||
|
||
||T1||/||T2|| : 7.0849
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.651829 |
|
||
| 2 3 | 2 1 | 113 | | 0.230716 |
|
||
| 3 2 | 1 1 | 81 | | -0.651828 |
|
||
| 3 2 | 2 1 | 82 | | -0.230716 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.037875 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.041157 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.041156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198037
|
||
|
||
|
||
Printed all double excitations greater than 0.027952
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3028 % / 1.6794 %
|
||
|
||
||T1||/||T2|| : 7.0320
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.229999 |
|
||
| 2 3 | 2 1 | 113 | | 0.652240 |
|
||
| 3 2 | 1 1 | 81 | | -0.229947 |
|
||
| 3 2 | 2 1 | 82 | | 0.652091 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 9 30 2 4 | 25 195 | (-) 78649 | 0.038401 |
|
||
| 4 1 1 1 | 8 30 4 4 | 56 195 | (-) 78680 | 0.032578 |
|
||
| 3 1 2 1 | 26 48 1 5 | 106 268 | (-) 89096 | 0.032586 |
|
||
| 2 1 3 1 | 26 48 1 5 | 137 268 | (-) 89127 | 0.038410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9806
|
||
|
||
|
||
Printed all single excitations greater than 0.198008
|
||
|
||
|
||
Printed all double excitations greater than 0.028158
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 337
|
||
Number of t2 amplitudes : 118408
|
||
Total number of amplitudes in ccsd : 118745
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.2410569126096931
|
||
Iter. 1: Coupled cluster CC3 energy : -113.2648901572471374
|
||
Iter. 2: Coupled cluster CC3 energy : -113.2630836341210880
|
||
Iter. 3: Coupled cluster CC3 energy : -113.2637622110822946
|
||
Iter. 4: Coupled cluster CC3 energy : -113.2640416327234334
|
||
Iter. 5: Coupled cluster CC3 energy : -113.2640208621858733
|
||
Iter. 6: Coupled cluster CC3 energy : -113.2640276593792237
|
||
Iter. 7: Coupled cluster CC3 energy : -113.2640296990925322
|
||
Iter. 8: Coupled cluster CC3 energy : -113.2640296376329587
|
||
Iter. 9: Coupled cluster CC3 energy : -113.2640296018690407
|
||
Iter. 10: Coupled cluster CC3 energy : -113.2640296079713949
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.264029607971
|
||
Final 2-norm of the CC vector function: 7.64427880D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7815660841
|
||
|
||
Total RSTAR energy: -113.2410569126
|
||
|
||
Total CC3 energy: -113.2640296080
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 118745
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.503470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3501541001 9.5281777515
|
||
2 0.4562755639 12.4158896742
|
||
3 0.4937137677 13.4346350214
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.913875507836181
|
||
@@ 1 2 -112.807754044095788
|
||
@@ 1 3 -112.770315840316641
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5282 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2364 %
|
||
|
||
Double Excitation Contribution : 7.7636 %
|
||
|
||
||T1||/||T2|| : 3.4468
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.634137 |
|
||
| 2 2 | 2 1 | 277 | | 0.223114 |
|
||
| 3 3 | 1 1 | 307 | | -0.634137 |
|
||
| 3 3 | 2 1 | 308 | | -0.223114 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.096143 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.075717 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.096143 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.075717 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.192080
|
||
|
||
Printed all double excitations greater than 0.055727
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4159 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8194 %
|
||
|
||
Double Excitation Contribution : 9.1806 %
|
||
|
||
||T1||/||T2|| : 3.1452
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.808289 |
|
||
| 2 2 | 1 1 | 276 | | 0.316612 |
|
||
| 3 3 | 1 1 | 307 | | 0.316612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.066687 |
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067983 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.074800 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067983 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.074800 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.062387 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9395
|
||
|
||
Printed all single excitations greater than 0.190598
|
||
|
||
Printed all double excitations greater than 0.060599
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7030 %
|
||
|
||
Double Excitation Contribution : 8.2970 %
|
||
|
||
||T1||/||T2|| : 3.3245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.854460 |
|
||
| 2 2 | 1 1 | 276 | | -0.224180 |
|
||
| 3 3 | 1 1 | 307 | | -0.224180 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.066795 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.061820 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.061820 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9180
|
||
|
||
Printed all single excitations greater than 0.191523
|
||
|
||
Printed all double excitations greater than 0.057609
|
||
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= 0.493714
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350183 9.528951
|
||
2 0.456327 12.417302
|
||
3 0.493759 13.435862
|
||
|
||
Converged root to diff. -0.000045 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.770270766047588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5290 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2426 %
|
||
|
||
Double Excitation Contribution : 7.7574 %
|
||
|
||
||T1||/||T2|| : 3.4483
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.634158 |
|
||
| 2 2 | 2 1 | 277 | | 0.223130 |
|
||
| 3 3 | 1 1 | 307 | | -0.634158 |
|
||
| 3 3 | 2 1 | 308 | | -0.223130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.096091 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.075674 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.096091 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.075674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
Printed all single excitations greater than 0.192086
|
||
|
||
Printed all double excitations greater than 0.055704
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4173 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8299 %
|
||
|
||
Double Excitation Contribution : 9.1701 %
|
||
|
||
||T1||/||T2|| : 3.1472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.808141 |
|
||
| 2 2 | 1 1 | 276 | | 0.316867 |
|
||
| 3 3 | 1 1 | 307 | | 0.316867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.066620 |
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067938 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.074734 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067938 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.074734 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.062292 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9395
|
||
|
||
Printed all single excitations greater than 0.190609
|
||
|
||
Printed all double excitations greater than 0.060564
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.4359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7130 %
|
||
|
||
Double Excitation Contribution : 8.2870 %
|
||
|
||
||T1||/||T2|| : 3.3267
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 222 | | 0.854452 |
|
||
| 2 2 | 1 1 | 276 | | -0.224135 |
|
||
| 3 3 | 1 1 | 307 | | -0.224135 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 5 | 222 222 | 24753 | 0.066766 |
|
||
| 2 1 2 1 | 2 2 1 5 | 277 222 | 38448 | 0.061774 |
|
||
| 3 1 3 1 | 2 2 1 5 | 308 222 | 47500 | 0.061774 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9180
|
||
|
||
Printed all single excitations greater than 0.191534
|
||
|
||
Printed all double excitations greater than 0.057574
|
||
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= 0.456327
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350285 9.531736
|
||
2 0.456517 12.422467
|
||
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= 0.456517
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350285 9.531728
|
||
2 0.456517 12.422448
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.807513029538896
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.2762 %
|
||
|
||
Double Excitation Contribution : 7.7238 %
|
||
|
||
||T1||/||T2|| : 3.4565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.634266 |
|
||
| 2 2 | 2 1 | 277 | | 0.223222 |
|
||
| 3 3 | 1 1 | 307 | | -0.634266 |
|
||
| 3 3 | 2 1 | 308 | | -0.223222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.095777 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.075415 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.095777 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.075415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9664
|
||
|
||
Printed all single excitations greater than 0.192121
|
||
|
||
Printed all double excitations greater than 0.055583
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.4224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8713 %
|
||
|
||
Double Excitation Contribution : 9.1287 %
|
||
|
||
||T1||/||T2|| : 3.1551
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.806727 |
|
||
| 2 2 | 1 1 | 276 | | 0.318776 |
|
||
| 3 3 | 1 1 | 307 | | 0.318776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 221 221 | 24531 | -0.066323 |
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | 38171 | 0.067672 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | 38447 | 0.074435 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | 47192 | 0.067672 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | 47499 | 0.074435 |
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | 47247 | -0.062184 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9394
|
||
|
||
Printed all single excitations greater than 0.190653
|
||
|
||
Printed all double excitations greater than 0.060427
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350285
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350572 9.539544
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.350572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.350571 9.539533
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.913458197936322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.3616 %
|
||
|
||
Double Excitation Contribution : 7.6384 %
|
||
|
||
||T1||/||T2|| : 3.4773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.634543 |
|
||
| 2 2 | 2 1 | 277 | | 0.223446 |
|
||
| 3 3 | 1 1 | 307 | | -0.634543 |
|
||
| 3 3 | 2 1 | 308 | | -0.223446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 276 276 | 38226 | -0.094995 |
|
||
| 2 2 2 2 | 2 1 1 1 | 277 276 | 38502 | -0.074795 |
|
||
| 3 3 3 3 | 1 1 1 1 | 307 307 | 47278 | 0.094995 |
|
||
| 3 3 3 3 | 2 1 1 1 | 308 307 | 47585 | 0.074795 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9666
|
||
|
||
Printed all single excitations greater than 0.192210
|
||
|
||
Printed all double excitations greater than 0.055275
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 237153
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.449758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2908352340 7.9140292942
|
||
2 0.3208824038 8.7316543768
|
||
3 0.4389871298 11.9454474521
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.973194373970458
|
||
@@ 1 2 -112.943147204142264
|
||
@@ 1 3 -112.825042478175462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9140 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6121 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6806 % / 0.7074 %
|
||
|
||
||T1||/||T2|| : 8.4291
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.645312 |
|
||
| 2 2 | 2 1 | 277 | | 0.231097 |
|
||
| 3 3 | 1 1 | 307 | | 0.645312 |
|
||
| 3 3 | 2 1 | 308 | | 0.231097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.053652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9708
|
||
|
||
|
||
Printed all single excitations greater than 0.198607
|
||
|
||
|
||
Printed all double excitations greater than 0.023562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7317 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3016 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2094 % / 1.4889 %
|
||
|
||
||T1||/||T2|| : 7.6079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.649592 |
|
||
| 2 2 | 2 1 | 277 | | -0.228796 |
|
||
| 3 3 | 1 1 | 307 | | 0.649592 |
|
||
| 3 3 | 2 1 | 308 | | 0.228796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.069838 |
|
||
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.027550 |
|
||
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.027550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198294
|
||
|
||
|
||
Printed all double excitations greater than 0.026064
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9571 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3823 % / 1.6607 %
|
||
|
||
||T1||/||T2|| : 6.9245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.951274 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.034327 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.037324 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.034327 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.037324 |
|
||
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.031550 |
|
||
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.031550 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.197947
|
||
|
||
|
||
Printed all double excitations greater than 0.028586
|
||
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= 0.438987
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290837 7.914072
|
||
2 0.320893 8.731938
|
||
3 0.439053 11.947242
|
||
|
||
Converged root to diff. -0.000066 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.824976520509097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6136 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6794 % / 0.7070 %
|
||
|
||
||T1||/||T2|| : 8.4339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.645316 |
|
||
| 2 2 | 2 1 | 277 | | 0.231112 |
|
||
| 3 3 | 1 1 | 307 | | 0.645316 |
|
||
| 3 3 | 2 1 | 308 | | 0.231112 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.053592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.198609
|
||
|
||
|
||
Printed all double excitations greater than 0.023549
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7319 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3035 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2093 % / 1.4872 %
|
||
|
||
||T1||/||T2|| : 7.6122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.649596 |
|
||
| 2 2 | 2 1 | 277 | | -0.228816 |
|
||
| 3 3 | 1 1 | 307 | | 0.649596 |
|
||
| 3 3 | 2 1 | 308 | | 0.228816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.069773 |
|
||
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.027527 |
|
||
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.027527 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198296
|
||
|
||
|
||
Printed all double excitations greater than 0.026050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9585 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3819 % / 1.6595 %
|
||
|
||
||T1||/||T2|| : 6.9271
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 221 | | 0.951281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 276 221 | (-) 38171 | 0.034322 |
|
||
| 2 1 2 1 | 2 1 1 5 | 277 221 | (-) 38447 | 0.037308 |
|
||
| 3 1 3 1 | 1 1 1 5 | 307 221 | (-) 47192 | 0.034322 |
|
||
| 3 1 3 1 | 2 1 1 5 | 308 221 | (-) 47499 | 0.037308 |
|
||
| 1 2 2 1 | 1 1 1 5 | 156 125 | (-) 69168 | -0.031538 |
|
||
| 1 3 3 1 | 1 1 1 5 | 172 125 | (-) 97435 | -0.031538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9550
|
||
|
||
|
||
Printed all single excitations greater than 0.197948
|
||
|
||
|
||
Printed all double excitations greater than 0.028576
|
||
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= 0.320893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290825 7.913759
|
||
2 0.320997 8.734774
|
||
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= 0.320997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290825 7.913764
|
||
2 0.320997 8.734778
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.943032411015039
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6327 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6637 % / 0.7036 %
|
||
|
||
||T1||/||T2|| : 8.4934
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.645343 |
|
||
| 2 2 | 2 1 | 277 | | 0.231292 |
|
||
| 3 3 | 1 1 | 307 | | 0.645343 |
|
||
| 3 3 | 2 1 | 308 | | 0.231292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.052681 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023386
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2082 % / 1.4639 %
|
||
|
||
||T1||/||T2|| : 7.6685
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | -0.649647 |
|
||
| 2 2 | 2 1 | 277 | | -0.229005 |
|
||
| 3 3 | 1 1 | 307 | | 0.649647 |
|
||
| 3 3 | 2 1 | 308 | | 0.229005 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (-) 47247 | 0.068828 |
|
||
| 3 2 3 2 | 2 1 1 1 | 308 276 | (-) 47554 | 0.027131 |
|
||
| 3 2 3 2 | 1 2 1 1 | 307 277 | (-) 47248 | 0.027131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025862
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.290825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290827 7.913802
|
||
|
||
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 -112.973202718624094
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9138 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6372 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6602 % / 0.7027 %
|
||
|
||
||T1||/||T2|| : 8.5075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 276 | | 0.645352 |
|
||
| 2 2 | 2 1 | 277 | | 0.231322 |
|
||
| 3 3 | 1 1 | 307 | | 0.645352 |
|
||
| 3 3 | 2 1 | 308 | | 0.231322 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 307 276 | (+) 47247 | -0.052474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.198633
|
||
|
||
|
||
Printed all double excitations greater than 0.023348
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.539520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3009578609 8.1894799848
|
||
2 0.4814933609 13.1021008389
|
||
3 0.5316526031 14.4670032493
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.963071747040203
|
||
@@ 2 2 -112.782536247039388
|
||
@@ 2 3 -112.732377004866393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0032 %
|
||
|
||
Double Excitation Contribution : 6.9968 %
|
||
|
||
||T1||/||T2|| : 3.6458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.906040 |
|
||
| 2 1 | 2 5 | 126 | | 0.257227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066513 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.082034 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.094840 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.192876
|
||
|
||
Printed all double excitations greater than 0.052903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.6762 %
|
||
|
||
Double Excitation Contribution : 24.3238 %
|
||
|
||
||T1||/||T2|| : 1.7639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.783326 |
|
||
| 2 1 | 2 4 | 95 | | 0.235776 |
|
||
| 2 1 | 2 5 | 126 | | -0.204361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.294611 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.103350 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.155203 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.158134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9260
|
||
|
||
Printed all single excitations greater than 0.173984
|
||
|
||
Printed all double excitations greater than 0.098638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9761 %
|
||
|
||
Double Excitation Contribution : 7.0239 %
|
||
|
||
||T1||/||T2|| : 3.6383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.242786 |
|
||
| 2 1 | 1 4 | 94 | | -0.218298 |
|
||
| 2 1 | 1 5 | 125 | | 0.213233 |
|
||
| 2 1 | 2 5 | 126 | | -0.866619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.062810 |
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.054217 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.066357 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.087926 |
|
||
| 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | -0.056049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.192848
|
||
|
||
Printed all double excitations greater than 0.053005
|
||
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= 0.531653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.300997 8.190537
|
||
2 0.481557 13.103819
|
||
3 0.531694 14.468139
|
||
|
||
Converged root to diff. -0.000042 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.732335266297667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0074 %
|
||
|
||
Double Excitation Contribution : 6.9926 %
|
||
|
||
||T1||/||T2|| : 3.6470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.906033 |
|
||
| 2 1 | 2 5 | 126 | | 0.257272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066467 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.082016 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.094791 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.192881
|
||
|
||
Printed all double excitations greater than 0.052887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.7136 %
|
||
|
||
Double Excitation Contribution : 24.2864 %
|
||
|
||
||T1||/||T2|| : 1.7657
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.783530 |
|
||
| 2 1 | 2 4 | 95 | | 0.235816 |
|
||
| 2 1 | 2 5 | 126 | | -0.204277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.294391 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.103275 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.155046 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.158039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9261
|
||
|
||
Printed all single excitations greater than 0.174027
|
||
|
||
Printed all double excitations greater than 0.098562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9819 %
|
||
|
||
Double Excitation Contribution : 7.0181 %
|
||
|
||
||T1||/||T2|| : 3.6399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.242814 |
|
||
| 2 1 | 1 4 | 94 | | -0.218279 |
|
||
| 2 1 | 1 5 | 125 | | 0.213238 |
|
||
| 2 1 | 2 5 | 126 | | -0.866652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.062780 |
|
||
| 2 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.054208 |
|
||
| 2 1 1 1 | 16 23 5 4 | 140 188 | 42402 | -0.066330 |
|
||
| 1 1 2 1 | 45 21 1 4 | 200 186 | 42010 | 0.087893 |
|
||
| 1 1 2 1 | 15 23 1 4 | 170 188 | 42432 | -0.056026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.192854
|
||
|
||
Printed all double excitations greater than 0.052984
|
||
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= 0.481557
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.301234 8.196993
|
||
2 0.481954 13.114626
|
||
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= 0.481954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.301232 8.196949
|
||
2 0.481951 13.114553
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.782078655110709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0412 %
|
||
|
||
Double Excitation Contribution : 6.9588 %
|
||
|
||
||T1||/||T2|| : 3.6565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.906048 |
|
||
| 2 1 | 2 5 | 126 | | 0.257539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.066109 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.081777 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.094421 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.192916
|
||
|
||
Printed all double excitations greater than 0.052759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.9727 %
|
||
|
||
Double Excitation Contribution : 24.0273 %
|
||
|
||
||T1||/||T2|| : 1.7782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | 0.784944 |
|
||
| 2 1 | 2 4 | 95 | | 0.236049 |
|
||
| 2 1 | 2 5 | 126 | | -0.203775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.292819 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | 42065 | 0.102740 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.153952 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | 101373 | 0.157198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
Printed all single excitations greater than 0.174325
|
||
|
||
Printed all double excitations greater than 0.098035
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.301232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.302020 8.218384
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.302020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.302017 8.218308
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.962012332746980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1495 %
|
||
|
||
Double Excitation Contribution : 6.8505 %
|
||
|
||
||T1||/||T2|| : 3.6875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.906065 |
|
||
| 2 1 | 2 5 | 126 | | 0.258536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.065000 |
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.081046 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | 31617 | 0.093241 |
|
||
| 1 1 2 1 | 48 21 1 4 | 203 186 | 42013 | -0.060076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.193028
|
||
|
||
Printed all double excitations greater than 0.052347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2221290735 6.0444395633
|
||
2 0.4377112692 11.9107295187
|
||
3 0.5137929758 13.9810180677
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -113.041900534468681
|
||
@@ 2 2 -112.826318338790728
|
||
@@ 2 3 -112.750236632213415
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2297 % / 1.0946 %
|
||
|
||
||T1||/||T2|| : 8.6321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.918188 |
|
||
| 2 1 | 2 5 | 126 | | 0.345337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027556 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.035285 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023849 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.031258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6800 % / 3.2422 %
|
||
|
||
||T1||/||T2|| : 4.9493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.901118 |
|
||
| 2 1 | 2 4 | 95 | | -0.330445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.051862 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.076559 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.053156 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.057062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.196039
|
||
|
||
|
||
Printed all double excitations greater than 0.039609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4158 % / 2.7016 %
|
||
|
||
||T1||/||T2|| : 5.5747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.302844 |
|
||
| 2 1 | 1 5 | 125 | | 0.325255 |
|
||
| 2 1 | 2 5 | 126 | | -0.863818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.062008 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.068151 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.035545 |
|
||
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | 0.043310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196858
|
||
|
||
|
||
Printed all double excitations greater than 0.035313
|
||
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= 0.513793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222164 6.045396
|
||
2 0.437732 11.911291
|
||
3 0.513845 13.982425
|
||
|
||
Converged root to diff. -0.000052 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.750184927155061
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2296 % / 1.0946 %
|
||
|
||
||T1||/||T2|| : 8.6324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.918181 |
|
||
| 2 1 | 2 5 | 126 | | 0.345364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027547 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.035288 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023849 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.031260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6781 % / 3.2349 %
|
||
|
||
||T1||/||T2|| : 4.9554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.901171 |
|
||
| 2 1 | 2 4 | 95 | | -0.330468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.051740 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.076462 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.053053 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.057020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.196048
|
||
|
||
|
||
Printed all double excitations greater than 0.039563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4155 % / 2.6999 %
|
||
|
||
||T1||/||T2|| : 5.5767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 156 | | 0.302885 |
|
||
| 2 1 | 1 5 | 125 | | 0.325285 |
|
||
| 2 1 | 2 5 | 126 | | -0.863803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.061992 |
|
||
| 2 1 1 1 | 29 22 1 4 | 29 187 | (-) 42065 | -0.068127 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.035534 |
|
||
| 4 1 1 3 | 3 9 2 1 | 19 180 | (-) 101599 | 0.043294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
|
||
Printed all double excitations greater than 0.035301
|
||
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= 0.437732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222534 6.055461
|
||
2 0.437936 11.916842
|
||
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= 0.437936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222533 6.055442
|
||
2 0.437937 11.916874
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.826092534104333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2282 % / 1.0867 %
|
||
|
||
||T1||/||T2|| : 8.6633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.918117 |
|
||
| 2 1 | 2 5 | 126 | | 0.345670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027387 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.035087 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023747 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.031029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198681
|
||
|
||
|
||
Printed all double excitations greater than 0.022934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6603 % / 3.1632 %
|
||
|
||
||T1||/||T2|| : 5.0154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 94 | | -0.901709 |
|
||
| 2 1 | 2 4 | 95 | | -0.330566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.050869 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | 0.075277 |
|
||
| 1 1 2 1 | 48 30 1 3 | 203 140 | (-) 31617 | -0.052236 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | 0.056167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.196139
|
||
|
||
|
||
Printed all double excitations greater than 0.039107
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223440 6.080100
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223437 6.080033
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -113.040592504165318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2249 % / 1.0686 %
|
||
|
||
||T1||/||T2|| : 8.7357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 125 | | 0.917956 |
|
||
| 2 1 | 2 5 | 126 | | 0.346412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.027005 |
|
||
| 2 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.034656 |
|
||
| 1 1 2 1 | 44 21 1 4 | 199 186 | (-) 42009 | 0.023516 |
|
||
| 4 1 1 3 | 13 7 5 1 | 77 178 | (-) 101373 | -0.030495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022746
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 108480
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.539520
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3009578609 8.1894799848
|
||
2 0.4814933609 13.1021008389
|
||
3 0.5316526031 14.4670032493
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.963071747040203
|
||
@@ 3 2 -112.782536247039388
|
||
@@ 3 3 -112.732377004866265
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1895 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0032 %
|
||
|
||
Double Excitation Contribution : 6.9968 %
|
||
|
||
||T1||/||T2|| : 3.6458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.906040 |
|
||
| 3 1 | 2 5 | 126 | | 0.257227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094840 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.082034 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.066513 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.192876
|
||
|
||
Printed all double excitations greater than 0.052903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1021 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.6762 %
|
||
|
||
Double Excitation Contribution : 24.3238 %
|
||
|
||
||T1||/||T2|| : 1.7639
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.783326 |
|
||
| 3 1 | 2 4 | 95 | | 0.235776 |
|
||
| 3 1 | 2 5 | 126 | | -0.204361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.155203 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.294611 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.103350 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.158134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9260
|
||
|
||
Printed all single excitations greater than 0.173984
|
||
|
||
Printed all double excitations greater than 0.098638
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4670 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9761 %
|
||
|
||
Double Excitation Contribution : 7.0239 %
|
||
|
||
||T1||/||T2|| : 3.6383
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.242786 |
|
||
| 3 1 | 1 4 | 94 | | -0.218298 |
|
||
| 3 1 | 1 5 | 125 | | 0.213233 |
|
||
| 3 1 | 2 5 | 126 | | -0.866619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.062810 |
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.054217 |
|
||
| 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | -0.056049 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.066357 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.087926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.192848
|
||
|
||
Printed all double excitations greater than 0.053005
|
||
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= 0.531653
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.300997 8.190537
|
||
2 0.481557 13.103819
|
||
3 0.531694 14.468139
|
||
|
||
Converged root to diff. -0.000042 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.732335266297525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1905 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0074 %
|
||
|
||
Double Excitation Contribution : 6.9926 %
|
||
|
||
||T1||/||T2|| : 3.6470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.906033 |
|
||
| 3 1 | 2 5 | 126 | | 0.257272 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094791 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.082016 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.066467 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060448 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.192881
|
||
|
||
Printed all double excitations greater than 0.052887
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.7136 %
|
||
|
||
Double Excitation Contribution : 24.2864 %
|
||
|
||
||T1||/||T2|| : 1.7657
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.783530 |
|
||
| 3 1 | 2 4 | 95 | | 0.235816 |
|
||
| 3 1 | 2 5 | 126 | | -0.204277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.155046 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.294391 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.103275 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.158039 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9261
|
||
|
||
Printed all single excitations greater than 0.174027
|
||
|
||
Printed all double excitations greater than 0.098562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4681 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9819 %
|
||
|
||
Double Excitation Contribution : 7.0181 %
|
||
|
||
||T1||/||T2|| : 3.6399
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.242814 |
|
||
| 3 1 | 1 4 | 94 | | -0.218279 |
|
||
| 3 1 | 1 5 | 125 | | 0.213238 |
|
||
| 3 1 | 2 5 | 126 | | -0.866652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 22 23 3 4 | 84 188 | 42346 | 0.062780 |
|
||
| 3 1 1 1 | 26 23 3 4 | 88 188 | 42350 | 0.054208 |
|
||
| 3 1 1 1 | 15 23 5 4 | 139 188 | 42401 | -0.056026 |
|
||
| 4 1 2 1 | 16 23 1 4 | 171 188 | 42433 | -0.066330 |
|
||
| 1 1 3 1 | 29 21 1 4 | 200 186 | 42010 | 0.087893 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9619
|
||
|
||
Printed all single excitations greater than 0.192854
|
||
|
||
Printed all double excitations greater than 0.052984
|
||
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= 0.481557
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.301234 8.196993
|
||
2 0.481954 13.114626
|
||
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= 0.481954
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.301232 8.196949
|
||
2 0.481951 13.114553
|
||
|
||
Converged root to diff. 0.000003 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.782078655110709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0412 %
|
||
|
||
Double Excitation Contribution : 6.9588 %
|
||
|
||
||T1||/||T2|| : 3.6565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.906048 |
|
||
| 3 1 | 2 5 | 126 | | 0.257539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.094421 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.081777 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.066109 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060362 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.192916
|
||
|
||
Printed all double excitations greater than 0.052759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1146 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.9727 %
|
||
|
||
Double Excitation Contribution : 24.0273 %
|
||
|
||
||T1||/||T2|| : 1.7782
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | 0.784944 |
|
||
| 3 1 | 2 4 | 95 | | 0.236049 |
|
||
| 3 1 | 2 5 | 126 | | -0.203775 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | 42064 | 0.153952 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.292819 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | 42096 | 0.102740 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | 94367 | 0.157198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9263
|
||
|
||
Printed all single excitations greater than 0.174325
|
||
|
||
Printed all double excitations greater than 0.098035
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.301232
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.302020 8.218384
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.302020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.302017 8.218308
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.962012332746994
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1495 %
|
||
|
||
Double Excitation Contribution : 6.8505 %
|
||
|
||
||T1||/||T2|| : 3.6875
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.906065 |
|
||
| 3 1 | 2 5 | 126 | | 0.258536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | 31648 | 0.093241 |
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | 42095 | 0.081046 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | 31617 | 0.065000 |
|
||
| 1 1 3 1 | 32 21 1 4 | 203 186 | 42013 | -0.060076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
Printed all single excitations greater than 0.193028
|
||
|
||
Printed all double excitations greater than 0.052347
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 216734
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.523012
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2221290735 6.0444395633
|
||
2 0.4377112692 11.9107295187
|
||
3 0.5137929758 13.9810180677
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -113.041900534468695
|
||
@@ 3 2 -112.826318338790742
|
||
@@ 3 3 -112.750236632213301
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6757 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2297 % / 1.0946 %
|
||
|
||
||T1||/||T2|| : 8.6321
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.918188 |
|
||
| 3 1 | 2 5 | 126 | | 0.345337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.035285 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.027556 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023849 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.031258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0778 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6800 % / 3.2422 %
|
||
|
||
||T1||/||T2|| : 4.9493
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.901118 |
|
||
| 3 1 | 2 4 | 95 | | -0.330445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.053156 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.076559 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.051862 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.057062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.196039
|
||
|
||
|
||
Printed all double excitations greater than 0.039609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9810 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8826 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4158 % / 2.7016 %
|
||
|
||
||T1||/||T2|| : 5.5747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.302844 |
|
||
| 3 1 | 1 5 | 125 | | 0.325255 |
|
||
| 3 1 | 2 5 | 126 | | -0.863818 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.062008 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.068151 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.035545 |
|
||
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | 0.043310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196858
|
||
|
||
|
||
Printed all double excitations greater than 0.035313
|
||
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= 0.513793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222164 6.045396
|
||
2 0.437732 11.911291
|
||
3 0.513845 13.982425
|
||
|
||
Converged root to diff. -0.000052 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.750184927154933
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2296 % / 1.0946 %
|
||
|
||
||T1||/||T2|| : 8.6324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.918181 |
|
||
| 3 1 | 2 5 | 126 | | 0.345364 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.035288 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.027547 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023849 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.031260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9113 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0870 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6781 % / 3.2349 %
|
||
|
||
||T1||/||T2|| : 4.9554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.901171 |
|
||
| 3 1 | 2 4 | 95 | | -0.330468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.053053 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.076462 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.051740 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.057020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.196048
|
||
|
||
|
||
Printed all double excitations greater than 0.039563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.9824 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8847 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4155 % / 2.6999 %
|
||
|
||
||T1||/||T2|| : 5.5767
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 172 | | 0.302885 |
|
||
| 3 1 | 1 5 | 125 | | 0.325285 |
|
||
| 3 1 | 2 5 | 126 | | -0.863803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 2 4 | 59 187 | (-) 42095 | -0.061992 |
|
||
| 3 1 1 1 | 29 22 2 4 | 60 187 | (-) 42096 | -0.068127 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.035534 |
|
||
| 2 2 3 1 | 2 6 1 5 | 113 130 | (-) 94593 | 0.043294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9774
|
||
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
|
||
Printed all double excitations greater than 0.035301
|
||
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= 0.437732
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222534 6.055461
|
||
2 0.437936 11.916842
|
||
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= 0.437936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.222533 6.055442
|
||
2 0.437937 11.916874
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.826092534104333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0554 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6851 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2282 % / 1.0867 %
|
||
|
||
||T1||/||T2|| : 8.6633
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.918117 |
|
||
| 3 1 | 2 5 | 126 | | 0.345670 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.035087 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.027387 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023747 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.031029 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.198681
|
||
|
||
|
||
Printed all double excitations greater than 0.022934
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6603 % / 3.1632 %
|
||
|
||
||T1||/||T2|| : 5.0154
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 94 | | -0.901709 |
|
||
| 3 1 | 2 4 | 95 | | -0.330566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 8 31 1 3 | 8 141 | (-) 31648 | -0.052236 |
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | 0.075277 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.050869 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | 0.056167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9677
|
||
|
||
|
||
Printed all single excitations greater than 0.196139
|
||
|
||
|
||
Printed all double excitations greater than 0.039107
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.222533
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223440 6.080100
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223440
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223437 6.080033
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -113.040592504165318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2249 % / 1.0686 %
|
||
|
||
||T1||/||T2|| : 8.7357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 125 | | 0.917956 |
|
||
| 3 1 | 2 5 | 126 | | 0.346412 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 28 22 1 4 | 28 187 | (-) 42064 | -0.034656 |
|
||
| 1 1 3 1 | 32 30 1 3 | 203 140 | (-) 31617 | -0.027005 |
|
||
| 1 1 3 1 | 28 21 1 4 | 199 186 | (-) 42009 | 0.023516 |
|
||
| 4 2 1 1 | 13 5 2 5 | 29 129 | (-) 94367 | -0.030495 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198702
|
||
|
||
|
||
Printed all double excitations greater than 0.022746
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 99072
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.622335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3452067609 9.3935538024
|
||
2 0.3498038297 9.5186464075
|
||
3 0.6101315499 16.6025240234
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.918822847082780
|
||
@@ 4 2 -112.914225778292504
|
||
@@ 4 3 -112.653898058054068
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6740 %
|
||
|
||
Double Excitation Contribution : 7.3260 %
|
||
|
||
||T1||/||T2|| : 3.5567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.634251 |
|
||
| 2 3 | 2 1 | 113 | | -0.222892 |
|
||
| 3 2 | 1 1 | 81 | | 0.634251 |
|
||
| 3 2 | 2 1 | 82 | | 0.222892 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085139 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.085139 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.085139 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.085139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.192535
|
||
|
||
Printed all double excitations greater than 0.054133
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5186 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8612 %
|
||
|
||
Double Excitation Contribution : 10.1388 %
|
||
|
||
||T1||/||T2|| : 2.9771
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.625944 |
|
||
| 2 3 | 2 1 | 113 | | 0.220056 |
|
||
| 3 2 | 1 1 | 81 | | 0.625944 |
|
||
| 3 2 | 2 1 | 82 | | 0.220056 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.094316 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.090015 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.090015 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.101926 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.101926 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.189590
|
||
|
||
Printed all double excitations greater than 0.063683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6025 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.3670 %
|
||
|
||
Double Excitation Contribution : 93.6330 %
|
||
|
||
||T1||/||T2|| : 0.2608
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.080149 |
|
||
| 3 2 | 1 1 | 81 | | 0.080148 |
|
||
| 4 1 | 1 5 | 65 | | 0.208761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.199079 |
|
||
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.199079 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.777171 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.285906 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.285905 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9504
|
||
|
||
Printed all single excitations greater than 0.050466
|
||
|
||
Printed all double excitations greater than 0.193528
|
||
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= 0.610132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.345233 9.394264
|
||
2 0.349841 9.519668
|
||
3 0.610524 16.613209
|
||
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= 0.610524
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.345232 9.394240
|
||
2 0.349840 9.519636
|
||
3 0.610512 16.612867
|
||
|
||
Converged root to diff. 0.000013 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.653517968730441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6870 %
|
||
|
||
Double Excitation Contribution : 7.3130 %
|
||
|
||
||T1||/||T2|| : 3.5601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.634285 |
|
||
| 2 3 | 2 1 | 113 | | -0.222949 |
|
||
| 3 2 | 1 1 | 81 | | 0.634285 |
|
||
| 3 2 | 2 1 | 82 | | 0.222949 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.085020 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.085020 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.085020 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.085020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
Printed all single excitations greater than 0.192548
|
||
|
||
Printed all double excitations greater than 0.054085
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8772 %
|
||
|
||
Double Excitation Contribution : 10.1228 %
|
||
|
||
||T1||/||T2|| : 2.9797
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.625998 |
|
||
| 2 3 | 2 1 | 113 | | 0.220093 |
|
||
| 3 2 | 1 1 | 81 | | 0.625998 |
|
||
| 3 2 | 2 1 | 82 | | 0.220093 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.094183 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.089925 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.089925 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.101817 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.101817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9625
|
||
|
||
Printed all single excitations greater than 0.189607
|
||
|
||
Printed all double excitations greater than 0.063633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6129 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 6.4614 %
|
||
|
||
Double Excitation Contribution : 93.5386 %
|
||
|
||
||T1||/||T2|| : 0.2628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.081002 |
|
||
| 3 2 | 1 1 | 81 | | 0.081003 |
|
||
| 4 1 | 1 5 | 65 | | 0.209383 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 125 94 | 21143 | 0.198822 |
|
||
| 3 2 1 1 | 1 1 4 5 | 94 125 | 28118 | 0.198822 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | -0.776638 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | 28150 | -0.286009 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | 28375 | -0.286009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
Printed all single excitations greater than 0.050838
|
||
|
||
Printed all double excitations greater than 0.193431
|
||
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= 0.349840
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.345772 9.408939
|
||
2 0.350572 9.539548
|
||
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= 0.350572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.345771 9.408901
|
||
2 0.350570 9.539499
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.913459454753749
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9368 %
|
||
|
||
Double Excitation Contribution : 7.0632 %
|
||
|
||
||T1||/||T2|| : 3.6274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.635113 |
|
||
| 2 3 | 2 1 | 113 | | -0.223501 |
|
||
| 3 2 | 1 1 | 81 | | 0.635113 |
|
||
| 3 2 | 2 1 | 82 | | 0.223501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.082756 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.082756 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.082756 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.082756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.192807
|
||
|
||
Printed all double excitations greater than 0.053153
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1940 %
|
||
|
||
Double Excitation Contribution : 9.8060 %
|
||
|
||
||T1||/||T2|| : 3.0328
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.627054 |
|
||
| 2 3 | 2 1 | 113 | | 0.220802 |
|
||
| 3 2 | 1 1 | 81 | | 0.627054 |
|
||
| 3 2 | 2 1 | 82 | | 0.220802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | 28149 | 0.091609 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.088086 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | -0.088086 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | -0.099678 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.099678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9632
|
||
|
||
Printed all single excitations greater than 0.189941
|
||
|
||
Printed all double excitations greater than 0.062629
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.345771
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.345780 9.409150
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.918249708523959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4091 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.9368 %
|
||
|
||
Double Excitation Contribution : 7.0632 %
|
||
|
||
||T1||/||T2|| : 3.6274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | -0.635113 |
|
||
| 2 3 | 2 1 | 113 | | -0.223501 |
|
||
| 3 2 | 1 1 | 81 | | 0.635113 |
|
||
| 3 2 | 2 1 | 82 | | 0.223501 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | 78343 | -0.082756 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | 88759 | 0.082756 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | 88790 | 0.082756 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | 78312 | -0.082756 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9665
|
||
|
||
Printed all single excitations greater than 0.192807
|
||
|
||
Printed all double excitations greater than 0.053153
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 198002
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.620075
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3207375198 8.7277118830
|
||
2 0.3387705369 9.2184152392
|
||
3 0.5714132100 15.5489443995
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.943292088127066
|
||
@@ 4 2 -112.925259071048487
|
||
@@ 4 3 -112.692616397988431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7277 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2112 % / 1.5285 %
|
||
|
||
||T1||/||T2|| : 7.5156
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.649484 |
|
||
| 2 3 | 2 1 | 113 | | 0.228540 |
|
||
| 3 2 | 1 1 | 81 | | 0.649484 |
|
||
| 3 2 | 2 1 | 82 | | 0.228540 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.030675 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030675 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040745 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198253
|
||
|
||
|
||
Printed all double excitations greater than 0.026379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2184 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3472 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2395 % / 2.4133 %
|
||
|
||
||T1||/||T2|| : 6.0578
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.650533 |
|
||
| 2 3 | 2 1 | 113 | | 0.225646 |
|
||
| 3 2 | 1 1 | 81 | | -0.650533 |
|
||
| 3 2 | 2 1 | 82 | | -0.225646 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050339 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.033462 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.033462 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.050004 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.050004 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197329
|
||
|
||
|
||
Printed all double excitations greater than 0.032575
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.2190 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7923 % / 88.9887 %
|
||
|
||
||T1||/||T2|| : 0.1824
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.116054 |
|
||
| 2 3 | 2 1 | 113 | | 0.042652 |
|
||
| 3 2 | 1 1 | 81 | | -0.116054 |
|
||
| 3 2 | 2 1 | 82 | | -0.042652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.209321 |
|
||
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.223766 |
|
||
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.209322 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.729759 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.286524 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.286524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
|
||
Printed all single excitations greater than 0.035883
|
||
|
||
|
||
Printed all double excitations greater than 0.196755
|
||
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= 0.571413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320776 8.728761
|
||
2 0.338899 9.221900
|
||
3 0.573130 15.595656
|
||
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= 0.573130
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320779 8.728849
|
||
2 0.338900 9.221949
|
||
3 0.573070 15.594037
|
||
|
||
Converged root to diff. 0.000060 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.690959275545353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2729 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2106 % / 1.5164 %
|
||
|
||
||T1||/||T2|| : 7.5433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.649513 |
|
||
| 2 3 | 2 1 | 113 | | 0.228631 |
|
||
| 3 2 | 1 1 | 81 | | 0.649513 |
|
||
| 3 2 | 2 1 | 82 | | 0.228631 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.030448 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.030448 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.040490 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.040490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9764
|
||
|
||
|
||
Printed all single excitations greater than 0.198265
|
||
|
||
|
||
Printed all double excitations greater than 0.026284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3669 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2386 % / 2.3945 %
|
||
|
||
||T1||/||T2|| : 6.0810
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.650588 |
|
||
| 2 3 | 2 1 | 113 | | 0.225748 |
|
||
| 3 2 | 1 1 | 81 | | -0.650588 |
|
||
| 3 2 | 2 1 | 82 | | -0.225748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.050009 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.033260 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.033260 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.049745 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.049745 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197349
|
||
|
||
|
||
Printed all double excitations greater than 0.032454
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5940 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1742 %
|
||
|
||
Double Excitation Contribution (+/-): 7.7748 % / 89.0510 %
|
||
|
||
||T1||/||T2|| : 0.1811
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.115436 |
|
||
| 2 3 | 2 1 | 113 | | 0.041694 |
|
||
| 3 2 | 1 1 | 81 | | -0.115436 |
|
||
| 3 2 | 2 1 | 82 | | -0.041694 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 125 94 | (-) 21143 | 0.208675 |
|
||
| 3 2 1 1 | 1 1 4 5 | 94 125 | (+) 28118 | -0.223492 |
|
||
| 3 2 1 1 | 1 1 4 5 | 94 125 | (-) 28118 | 0.208675 |
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | -0.730102 |
|
||
| 3 2 1 1 | 2 1 5 5 | 126 125 | (-) 28150 | -0.287037 |
|
||
| 3 2 1 1 | 1 2 5 5 | 125 126 | (-) 28375 | -0.287037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9301
|
||
|
||
|
||
Printed all single excitations greater than 0.035632
|
||
|
||
|
||
Printed all double excitations greater than 0.196800
|
||
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= 0.338900
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320982 8.734377
|
||
2 0.339471 9.237482
|
||
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= 0.339471
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320983 8.734399
|
||
2 0.339472 9.237497
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.924557834497662
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3245 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2084 % / 1.4671 %
|
||
|
||
||T1||/||T2|| : 7.6606
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.649639 |
|
||
| 2 3 | 2 1 | 113 | | 0.228982 |
|
||
| 3 2 | 1 1 | 81 | | 0.649639 |
|
||
| 3 2 | 2 1 | 82 | | 0.228982 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.029523 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.029523 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.039433 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.039433 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198317
|
||
|
||
|
||
Printed all double excitations greater than 0.025888
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4486 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2353 % / 2.3161 %
|
||
|
||
||T1||/||T2|| : 6.1801
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.650811 |
|
||
| 2 3 | 2 1 | 113 | | 0.226171 |
|
||
| 3 2 | 1 1 | 81 | | -0.650811 |
|
||
| 3 2 | 2 1 | 82 | | -0.226171 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 125 125 | (-) 28149 | 0.048641 |
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | -0.032434 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.032434 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.048639 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | -0.048639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.197432
|
||
|
||
|
||
Printed all double excitations greater than 0.031946
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320983
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321001 8.734874
|
||
|
||
Converged root to diff. -0.000017 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.943028896426796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3273 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2081 % / 1.4645 %
|
||
|
||
||T1||/||T2|| : 7.6671
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 112 | | 0.649648 |
|
||
| 2 3 | 2 1 | 113 | | 0.228997 |
|
||
| 3 2 | 1 1 | 81 | | 0.649648 |
|
||
| 3 2 | 2 1 | 82 | | 0.228997 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 3 28 1 4 | 3 193 | (-) 78343 | 0.029478 |
|
||
| 4 1 1 1 | 5 46 4 5 | 53 266 | (-) 88759 | 0.029478 |
|
||
| 3 1 2 1 | 4 46 1 5 | 84 266 | (-) 88790 | 0.039384 |
|
||
| 2 1 3 1 | 3 27 1 4 | 114 192 | (-) 78312 | 0.039384 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
|
||
Printed all single excitations greater than 0.198320
|
||
|
||
|
||
Printed all double excitations greater than 0.025866
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.7815660841
|
||
Total MP2 energy: -113.2414711391
|
||
Total CC2 energy: -113.2515246348
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3695018 | 10.05466 | 81096.281 | 96.05 |
|
||
| ^1A1 | 2 | 0.4599008 | 12.51454 | 100936.562 | 94.55 |
|
||
| ^1A1 | 3 | 0.4991205 | 13.58176 | 109544.279 | 95.26 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3014919 | 8.20401 | 66169.832 | 99.00 |
|
||
| ^3A1 | 2 | 0.3316265 | 9.02402 | 72783.612 | 98.86 |
|
||
| ^3A1 | 3 | 0.4468870 | 12.16041 | 98080.357 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3073967 | 8.36469 | 67465.785 | 95.85 |
|
||
| ^1B1 | 2 | 0.5002481 | 13.61244 | 109791.769 | 92.31 |
|
||
| ^1B1 | 3 | 0.5371039 | 14.61534 | 117880.671 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2287126 | 6.22359 | 50196.603 | 99.23 |
|
||
| ^3B1 | 2 | 0.4403114 | 11.98148 | 96637.192 | 97.95 |
|
||
| ^3B1 | 3 | 0.5226037 | 14.22077 | 114698.254 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3073967 | 8.36469 | 67465.785 | 95.85 |
|
||
| ^1B2 | 2 | 0.5002481 | 13.61244 | 109791.769 | 92.31 |
|
||
| ^1B2 | 3 | 0.5371039 | 14.61534 | 117880.671 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2287126 | 6.22359 | 50196.603 | 99.23 |
|
||
| ^3B2 | 2 | 0.4403115 | 11.98148 | 96637.193 | 97.95 |
|
||
| ^3B2 | 3 | 0.5226037 | 14.22077 | 114698.254 | 98.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3580060 | 9.74184 | 78573.239 | 95.79 |
|
||
| ^1A2 | 2 | 0.3695016 | 10.05465 | 81096.223 | 95.08 |
|
||
| ^1A2 | 3 | 0.6243635 | 16.98980 | 137031.956 | 94.07 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3316259 | 9.02400 | 72783.467 | 98.86 |
|
||
| ^3A2 | 2 | 0.3570480 | 9.71577 | 78362.977 | 98.59 |
|
||
| ^3A2 | 3 | 0.6227569 | 16.94608 | 136679.349 | 98.09 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.8820227863
|
||
2 ^1A1 -112.7916238142
|
||
3 ^1A1 -112.7524041705
|
||
1 ^3A1 -112.9500326933
|
||
2 ^3A1 -112.9198980961
|
||
3 ^3A1 -112.8046376414
|
||
1 ^1B1 -112.9441278992
|
||
2 ^1B1 -112.7512765223
|
||
3 ^1B1 -112.7144207716
|
||
1 ^3B1 -113.0228120818
|
||
2 ^3B1 -112.8112131851
|
||
3 ^3B1 -112.7289209306
|
||
1 ^1B2 -112.9441278992
|
||
2 ^1B2 -112.7512765223
|
||
3 ^1B2 -112.7144207716
|
||
1 ^3B2 -113.0228120818
|
||
2 ^3B2 -112.8112131832
|
||
3 ^3B2 -112.7289209305
|
||
1 ^1A2 -112.8935186122
|
||
2 ^1A2 -112.8820230517
|
||
3 ^1A2 -112.6271610975
|
||
1 ^3A2 -112.9198987567
|
||
2 ^3A2 -112.8944766359
|
||
3 ^3A2 -112.6287676949
|
||
|
||
|
||
Total SCF energy: -112.7815660841
|
||
Total RSTAR energy: -113.2515246348
|
||
Total CCSD energy: -113.2410569126
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3505962 | 9.54021 | 76946.981 | 93.92 |
|
||
| ^1A1 | 2 | 0.4659904 | 12.68024 | 102273.070 | 93.17 |
|
||
| ^1A1 | 3 | 0.5034703 | 13.70012 | 110498.967 | 93.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2861670 | 7.78700 | 62806.387 | 98.93 |
|
||
| ^3A1 | 2 | 0.3180523 | 8.65464 | 69804.408 | 98.71 |
|
||
| ^3A1 | 3 | 0.4497584 | 12.23855 | 98710.557 | 98.45 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3056429 | 8.31697 | 67080.862 | 94.70 |
|
||
| ^1B1 | 2 | 0.4971480 | 13.52809 | 109111.377 | 86.72 |
|
||
| ^1B1 | 3 | 0.5395204 | 14.68110 | 118411.042 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2254671 | 6.13527 | 49484.302 | 99.01 |
|
||
| ^3B1 | 2 | 0.4420359 | 12.02841 | 97015.675 | 97.91 |
|
||
| ^3B1 | 3 | 0.5230117 | 14.23187 | 114787.803 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3056429 | 8.31697 | 67080.862 | 94.70 |
|
||
| ^1B2 | 2 | 0.4971480 | 13.52809 | 109111.377 | 86.72 |
|
||
| ^1B2 | 3 | 0.5395204 | 14.68110 | 118411.042 | 94.82 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2254671 | 6.13527 | 49484.302 | 99.01 |
|
||
| ^3B2 | 2 | 0.4420359 | 12.02841 | 97015.675 | 97.91 |
|
||
| ^3B2 | 3 | 0.5230117 | 14.23187 | 114787.803 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3453517 | 9.39750 | 75795.929 | 94.62 |
|
||
| ^1A2 | 2 | 0.3505958 | 9.54020 | 76946.877 | 92.30 |
|
||
| ^1A2 | 3 | 0.6223352 | 16.93460 | 136586.797 | 93.28 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3180537 | 8.65468 | 69804.713 | 98.71 |
|
||
| ^3A2 | 2 | 0.3391846 | 9.22968 | 74442.412 | 98.05 |
|
||
| ^3A2 | 3 | 0.6200749 | 16.87310 | 136090.701 | 98.02 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.8904606692
|
||
2 ^1A1 -112.7750665155
|
||
3 ^1A1 -112.7375865696
|
||
1 ^3A1 -112.9548899555
|
||
2 ^3A1 -112.9230046270
|
||
3 ^3A1 -112.7912985189
|
||
1 ^1B1 -112.9354140157
|
||
2 ^1B1 -112.7439088935
|
||
3 ^1B1 -112.7015365020
|
||
1 ^3B1 -113.0155898419
|
||
2 ^3B1 -112.7990209703
|
||
3 ^3B1 -112.7180451934
|
||
1 ^1B2 -112.9354140157
|
||
2 ^1B2 -112.7439088935
|
||
3 ^1B2 -112.7015365020
|
||
1 ^3B2 -113.0155898419
|
||
2 ^3B2 -112.7990209703
|
||
3 ^3B2 -112.7180451934
|
||
1 ^1A2 -112.8957052479
|
||
2 ^1A2 -112.8904611421
|
||
3 ^1A2 -112.6187216668
|
||
1 ^3A2 -112.9230032336
|
||
2 ^3A2 -112.9018723232
|
||
3 ^3A2 -112.6209820501
|
||
|
||
|
||
Total SCF energy: -112.7815660841
|
||
Total RSTAR energy: -113.2410569126
|
||
Total CC3 energy: -113.2640296080
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3505714 | 9.53953 | 76941.530 | 92.36 |
|
||
| ^1A1 | 2 | 0.4565166 | 12.42245 | 100193.807 | 90.87 |
|
||
| ^1A1 | 3 | 0.4937588 | 13.43586 | 108367.539 | 91.71 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2908269 | 7.91380 | 63829.124 | 98.64 |
|
||
| ^3A1 | 2 | 0.3209972 | 8.73478 | 70450.741 | 98.33 |
|
||
| ^3A1 | 3 | 0.4390531 | 11.94724 | 96361.014 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3020173 | 8.21831 | 66285.130 | 93.15 |
|
||
| ^1B1 | 2 | 0.4819510 | 13.11455 | 105776.007 | 75.97 |
|
||
| ^1B1 | 3 | 0.5316943 | 14.46814 | 116693.419 | 92.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2234371 | 6.08003 | 49038.776 | 98.71 |
|
||
| ^3B1 | 2 | 0.4379371 | 11.91687 | 96116.077 | 96.18 |
|
||
| ^3B1 | 3 | 0.5138447 | 13.98243 | 112775.871 | 96.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3020173 | 8.21831 | 66285.130 | 93.15 |
|
||
| ^1B2 | 2 | 0.4819510 | 13.11455 | 105776.007 | 75.97 |
|
||
| ^1B2 | 3 | 0.5316943 | 14.46814 | 116693.419 | 92.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2234371 | 6.08003 | 49038.776 | 98.71 |
|
||
| ^3B2 | 2 | 0.4379371 | 11.91687 | 96116.077 | 96.18 |
|
||
| ^3B2 | 3 | 0.5138447 | 13.98243 | 112775.871 | 96.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3457799 | 9.40915 | 75889.915 | 92.94 |
|
||
| ^1A2 | 2 | 0.3505702 | 9.53950 | 76941.254 | 90.19 |
|
||
| ^1A2 | 3 | 0.6105116 | 16.61287 | 133991.816 | 6.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3210007 | 8.73487 | 70451.512 | 98.33 |
|
||
| ^3A2 | 2 | 0.3394718 | 9.23750 | 74505.442 | 97.45 |
|
||
| ^3A2 | 3 | 0.5730703 | 15.59404 | 125774.399 | 3.17 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.9134581979
|
||
2 ^1A1 -112.8075130295
|
||
3 ^1A1 -112.7702707660
|
||
1 ^3A1 -112.9732027186
|
||
2 ^3A1 -112.9430324110
|
||
3 ^3A1 -112.8249765205
|
||
1 ^1B1 -112.9620123327
|
||
2 ^1B1 -112.7820786551
|
||
3 ^1B1 -112.7323352663
|
||
1 ^3B1 -113.0405925042
|
||
2 ^3B1 -112.8260925341
|
||
3 ^3B1 -112.7501849272
|
||
1 ^1B2 -112.9620123327
|
||
2 ^1B2 -112.7820786551
|
||
3 ^1B2 -112.7323352663
|
||
1 ^3B2 -113.0405925042
|
||
2 ^3B2 -112.8260925341
|
||
3 ^3B2 -112.7501849272
|
||
1 ^1A2 -112.9182497085
|
||
2 ^1A2 -112.9134594548
|
||
3 ^1A2 -112.6535179687
|
||
1 ^3A2 -112.9430288964
|
||
2 ^3A2 -112.9245578345
|
||
3 ^3A2 -112.6909592755
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 90238.149 22986.874
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:26:10 2020
|
||
Host name : nazare050.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 25 hours 4 minutes 6 seconds
|
||
Total wall time used in DALTON: 6 hours 23 minutes 9 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Jan 22 20:26:10 2020
|
||
Host name : nazare050.cluster
|