8359 lines
349 KiB
Plaintext
8359 lines
349 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.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
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See the home page "http://daltonprogram.org" for further information.
|
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|
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If results obtained with this code are published,
|
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the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
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||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
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||
P. Dahle, E. K. Dalskov, U. Ekstroem,
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||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
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)
|
||
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)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
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)
|
||
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)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
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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||
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Date and time (Linux) : Wed Oct 9 17:26:08 2019
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Host name : nazare072.cluster
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* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
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||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
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||
Host | jaws.cluster
|
||
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
|
||
| 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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||
|
||
**DALTON INPUT
|
||
.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
|
||
.CC
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||
*CC INP
|
||
.CC2
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||
.CCSD
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||
.CC3
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||
.FREEZE
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||
1 0
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||
*CCEXCI
|
||
.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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BASIS
|
||
cc-pVTZ
|
||
CO/Scan
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||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=3.0 Atoms=1
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||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 3.300
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||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
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)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
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||
|
||
|
||
****************************************************************************
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||
*************** Output of molecule and basis set information ***************
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||
****************************************************************************
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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: 3.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
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Basis set file used for this atomic type with Z = 1 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
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SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
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Symmetry class found: C(oo,v)
|
||
|
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Symmetry Independent Centres
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----------------------------
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3 : 0.00000000 0.00000000 -0.41449314 Isotope 1
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||
1 : 0.00000000 0.00000000 2.88550686 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
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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||
-----+--------------------
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||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
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||
Oxz | Oxz Oyz E C2z
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||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
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||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
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||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
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||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
||
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 65 50
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.4144931411
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.8855068589
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.746285 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.746285
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.687345 0.000000 1.000000 0.000000
|
||
IC 2.687345 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 188058.84 MHz ( 6.272968 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 0.909090909091 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 24 11 11 4
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li pz 7
|
||
6 Li pz 10
|
||
7 Li pz 13
|
||
8 Li dxx 14
|
||
9 Li dyy 17
|
||
10 Li dzz 19
|
||
11 Li dxx 20
|
||
12 Li dyy 23
|
||
13 Li dzz 25
|
||
14 Li fxxz 28
|
||
15 Li fyyz 33
|
||
16 Li fzzz 35
|
||
17 H s 36
|
||
18 H s 37
|
||
19 H s 38
|
||
20 H pz 41
|
||
21 H pz 44
|
||
22 H dxx 45
|
||
23 H dyy 48
|
||
24 H dzz 50
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
25 Li px 5
|
||
26 Li px 8
|
||
27 Li px 11
|
||
28 Li dxz 16
|
||
29 Li dxz 22
|
||
30 Li fxxx 26
|
||
31 Li fxyy 29
|
||
32 Li fxzz 31
|
||
33 H px 39
|
||
34 H px 42
|
||
35 H dxz 47
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
36 Li py 6
|
||
37 Li py 9
|
||
38 Li py 12
|
||
39 Li dyz 18
|
||
40 Li dyz 24
|
||
41 Li fxxy 27
|
||
42 Li fyyy 32
|
||
43 Li fyzz 34
|
||
44 H py 40
|
||
45 H py 43
|
||
46 H dyz 49
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
47 Li dxy 15
|
||
48 Li dxy 21
|
||
49 Li fxyz 30
|
||
50 H dxy 46
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 1.64202744 4.17361717 13.92168836
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
||
HERMIT - Megabytes written: 2.185
|
||
|
||
Time used in TWOINT is 0.31 seconds
|
||
Total CPU time used in HERMIT: 0.33 seconds
|
||
Total wall time used in HERMIT: 0.07 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.481103 -0.577372 -0.171678 -0.073847
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:09 2019
|
||
Host name : nazare072.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 50 | 24 11 11 4
|
||
@ Number of basis functions 50 | 24 11 11 4
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.10 seconds
|
||
WALL time used in FORMSUP is 0.01 seconds
|
||
@ 1 -7.92932558126 7.42D-01 -7.93D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.965293
|
||
@ MULPOP Li 0.66; H -0.66;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.98058247778 1.60D-01 -5.13D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.999289
|
||
@ MULPOP Li 0.47; H -0.47;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.98460884438 2.44D-02 -4.03D-03 2 0 0 0
|
||
Virial theorem: -V/T = 2.005731
|
||
@ MULPOP Li 0.37; H -0.37;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.98475782999 4.00D-03 -1.49D-04 2 0 0 0
|
||
Virial theorem: -V/T = 2.006265
|
||
@ MULPOP Li 0.34; H -0.34;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.98476542816 9.70D-04 -7.60D-06 2 0 0 0
|
||
Virial theorem: -V/T = 2.006190
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.98476604787 2.45D-04 -6.20D-07 2 0 0 0
|
||
Virial theorem: -V/T = 2.006173
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.98476608457 3.08D-05 -3.67D-08 2 0 0 0
|
||
Virial theorem: -V/T = 2.006167
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.98476608503 1.87D-06 -4.62D-10 2 0 0 0
|
||
Virial theorem: -V/T = 2.006167
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.98476608503 2.99D-07 -1.05D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.984766085035 2.99D-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 : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.45922714 -0.29302602 -0.00392004 0.07347517 0.10182036
|
||
0.18312040 0.22605342 0.30935838 0.37639583 0.40904815
|
||
0.55561035 0.71620147 0.77338968 0.81016033 0.91422911
|
||
1.03438683 1.36517136 1.56982669 2.46601634 3.66873324
|
||
3.79262413 4.60803532
|
||
|
||
2 B1 0.03315534 0.11911253 0.23151877 0.36557413 0.71709863
|
||
0.74885511 0.75188542 0.93641682 1.27836761 3.75381527
|
||
4.31879256
|
||
|
||
3 B2 0.03315534 0.11911253 0.23151877 0.36557413 0.71709863
|
||
0.74885511 0.75188542 0.93641682 1.27836761 3.75381527
|
||
4.31879256
|
||
|
||
4 A2 0.22605342 0.71620147 0.77338968 3.66873324
|
||
|
||
E(LUMO) : -0.00392004 au (symmetry 1)
|
||
- E(HOMO) : -0.29302602 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.28910598 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.192 0.024
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.984766085035
|
||
@ Nuclear repulsion: 0.909090909091
|
||
@ Electronic energy: -8.893856994126
|
||
|
||
@ Final gradient norm: 0.000000298728
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:09 2019
|
||
Host name : nazare072.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9983 -0.0060 0.0240 0.0006 -0.0746 -0.0400 0.0000
|
||
2 Li :s -0.0057 0.5970 -0.2656 0.2384 -1.0280 -0.6077 0.0000
|
||
3 Li :s -0.0014 -0.0724 0.3818 -0.0362 -1.2472 -0.6052 -0.0000
|
||
4 Li :s 0.0043 -0.1899 -0.9477 0.1877 3.1202 0.9131 -0.0000
|
||
5 Li :pz -0.0754 0.5483 0.3717 -0.1055 0.3435 0.1905 0.0000
|
||
6 Li :pz 0.0358 -0.1996 -0.0570 -1.0708 0.3539 -1.3674 0.0000
|
||
7 Li :pz 0.0297 -0.1885 0.3347 1.4578 -0.2308 0.4568 -0.0000
|
||
8 Li :dxx 0.0012 -0.0095 -0.0207 -0.0131 0.0759 0.0673 0.1172
|
||
9 Li :dyy 0.0012 -0.0095 -0.0207 -0.0131 0.0759 0.0673 -0.1172
|
||
10 Li :dzz -0.0035 0.0110 -0.0162 0.0302 0.0947 -0.0339 -0.0000
|
||
11 Li :dxx -0.0003 -0.0123 0.0627 0.0479 -0.2564 -0.3208 -0.5793
|
||
12 Li :dyy -0.0003 -0.0123 0.0627 0.0479 -0.2564 -0.3208 0.5793
|
||
13 Li :dzz -0.0004 -0.0009 0.0208 -0.0638 -0.3460 0.3100 0.0000
|
||
14 Li :fxxz 0.0025 -0.0042 0.0025 0.0367 -0.0025 0.0518 0.0238
|
||
15 Li :fyyz 0.0025 -0.0042 0.0025 0.0367 -0.0025 0.0518 -0.0238
|
||
16 Li :fzzz 0.0007 0.0008 0.0016 0.0389 0.0005 0.0455 -0.0000
|
||
17 H :s -0.0032 0.6936 0.1198 -0.2210 -0.1162 0.3335 0.0000
|
||
18 H :s 0.0140 -0.0642 -0.0055 0.0582 0.1196 -0.2864 0.0000
|
||
19 H :s 0.0045 0.0647 0.0341 -0.0373 -0.2170 0.4722 -0.0000
|
||
21 H :pz -0.0060 -0.0097 -0.0004 0.0315 0.0353 -0.0162 0.0000
|
||
24 H :dzz -0.0001 0.0010 0.0001 -0.0038 -0.0073 0.0153 0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0155 0.1162 -0.1351 0.0418 0.0000
|
||
2 Li :s 0.2792 0.0863 0.3992 -0.2851 0.0000
|
||
3 Li :s 1.4605 1.7442 0.2572 0.9119 -0.0000
|
||
4 Li :s 0.2902 -1.0527 1.6705 0.1220 -0.0000
|
||
5 Li :pz -1.6314 2.8681 1.6729 -0.6943 0.0000
|
||
6 Li :pz 4.7442 -0.5718 -1.0069 1.6934 0.0000
|
||
7 Li :pz -0.1759 -0.8797 -0.3249 0.1900 -0.0000
|
||
8 Li :dxx 0.0881 -0.0962 0.2152 -0.2807 0.6249
|
||
9 Li :dyy 0.0881 -0.0962 0.2152 -0.2807 -0.6249
|
||
10 Li :dzz -0.0944 -0.2969 0.2720 0.3877 -0.0000
|
||
11 Li :dxx -0.4172 0.1399 -0.6763 0.2310 -0.4042
|
||
12 Li :dyy -0.4172 0.1399 -0.6763 0.2310 0.4042
|
||
13 Li :dzz 1.1575 1.4200 -0.3124 0.1619 0.0000
|
||
14 Li :fxxz -0.1112 0.1298 0.0820 -0.0437 -0.2604
|
||
15 Li :fyyz -0.1112 0.1298 0.0820 -0.0437 0.2604
|
||
16 Li :fzzz -0.0962 0.1370 0.1164 0.0012 -0.0000
|
||
17 H :s -0.3622 -0.3383 -0.1327 -0.0360 -0.0000
|
||
18 H :s 0.4633 0.5086 0.4526 1.4855 0.0000
|
||
19 H :s -3.6922 -3.5373 -1.7490 -2.8621 -0.0000
|
||
20 H :pz -0.0033 -0.0117 -0.0242 -0.0258 -0.0000
|
||
21 H :pz 0.0066 0.0081 0.1121 0.2145 0.0000
|
||
22 H :dxx -0.0149 -0.0244 -0.0240 -0.0599 0.0018
|
||
23 H :dyy -0.0149 -0.0244 -0.0240 -0.0599 -0.0018
|
||
24 H :dzz -0.0149 -0.0142 -0.0237 -0.0703 0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.3698 0.3645 0.3522 -3.6721 -0.2778 0.0000 0.1450
|
||
2 Li :px -0.4214 1.5507 -0.0016 4.1070 0.2798 0.0000 -0.1615
|
||
3 Li :px 0.9545 -1.3088 -0.2053 0.6356 0.0684 -0.0000 -0.0325
|
||
4 Li :dxz 0.0184 0.0052 -0.2239 0.1177 -1.1301 -0.0000 0.8216
|
||
5 Li :dxz -0.1027 -0.1810 1.1348 -0.0207 0.7744 0.0000 -0.5363
|
||
6 Li :fxxx 0.0147 -0.0542 0.0046 -0.1935 -0.1128 -0.2041 -0.1107
|
||
7 Li :fxyy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 0.6124 -0.1107
|
||
8 Li :fxzz 0.0151 -0.0517 -0.0256 -0.2021 0.4011 -0.0000 0.4606
|
||
9 H :px -0.0001 0.0012 0.0106 0.0002 0.0097 0.0000 -0.0044
|
||
10 H :px 0.0088 0.0123 -0.0119 -0.0034 -0.0946 -0.0000 0.1501
|
||
11 H :dxz 0.0005 -0.0011 -0.0053 -0.0009 0.0111 0.0000 0.0278
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.8759 -0.0707 -0.3380
|
||
2 Li :px 1.5875 0.0875 0.2807
|
||
3 Li :px 2.6798 0.0158 0.0994
|
||
4 Li :dxz -0.0080 -0.6117 -0.2773
|
||
5 Li :dxz 0.0119 -0.1062 0.1430
|
||
6 Li :fxxx 0.4340 0.0542 0.0117
|
||
7 Li :fxyy 0.4340 0.0542 0.0117
|
||
8 Li :fxzz 0.4281 -0.5656 -0.1126
|
||
9 H :px 0.0005 -0.1232 0.3484
|
||
10 H :px 0.0083 1.5034 -0.0190
|
||
11 H :dxz 0.0078 0.0002 -0.9842
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.3698 0.3645 0.3522 -3.6721 -0.2778 -0.0000 0.1450
|
||
2 Li :py -0.4214 1.5507 -0.0016 4.1070 0.2798 0.0000 -0.1615
|
||
3 Li :py 0.9545 -1.3088 -0.2053 0.6356 0.0684 0.0000 -0.0325
|
||
4 Li :dyz 0.0184 0.0052 -0.2239 0.1177 -1.1301 0.0000 0.8216
|
||
5 Li :dyz -0.1027 -0.1810 1.1348 -0.0207 0.7744 0.0000 -0.5363
|
||
6 Li :fxxy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 0.6124 -0.1107
|
||
7 Li :fyyy 0.0147 -0.0542 0.0046 -0.1935 -0.1128 -0.2041 -0.1107
|
||
8 Li :fyzz 0.0151 -0.0517 -0.0256 -0.2021 0.4011 0.0000 0.4606
|
||
9 H :py -0.0001 0.0012 0.0106 0.0002 0.0097 0.0000 -0.0044
|
||
10 H :py 0.0088 0.0123 -0.0119 -0.0034 -0.0946 -0.0000 0.1501
|
||
11 H :dyz 0.0005 -0.0011 -0.0053 -0.0009 0.0111 0.0000 0.0278
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.8759 -0.0707 -0.3380
|
||
2 Li :py 1.5875 0.0875 0.2807
|
||
3 Li :py 2.6798 0.0158 0.0994
|
||
4 Li :dyz -0.0080 -0.6117 -0.2773
|
||
5 Li :dyz 0.0119 -0.1062 0.1430
|
||
6 Li :fxxy 0.4340 0.0542 0.0117
|
||
7 Li :fyyy 0.4340 0.0542 0.0117
|
||
8 Li :fyzz 0.4281 -0.5656 -0.1126
|
||
9 H :py 0.0005 -0.1232 0.3484
|
||
10 H :py 0.0083 1.5034 -0.0190
|
||
11 H :dyz 0.0078 0.0002 -0.9842
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2344 -1.2497 -0.7500 -0.0546
|
||
2 Li :dxy 1.1586 0.8084 0.4287 -0.0034
|
||
3 Li :fxyz -0.0477 0.5209 -0.8527 -0.1307
|
||
4 H :dxy 0.0003 -0.0035 0.0014 1.0104
|
||
|
||
Total CPU time used in SIRIUS : 0.26 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:09 2019
|
||
Host name : nazare072.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4592
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0121803698507126
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0121762914430334
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0123035703724970
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0123124188051023
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0123101964085635
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0123110706534639
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0123111838682917
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0123111549188231
|
||
Iter. 8: Coupled cluster CC2 energy : -8.0123111550760395
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.012311155076
|
||
Final 2-norm of the CC vector function: 2.08419863D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9847660850
|
||
|
||
Total MP2 energy: -8.0121803699
|
||
|
||
Total CC2 energy: -8.0123111551
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1343508042 3.6558713512
|
||
2 0.2344238788 6.3789982349
|
||
3 0.2496460580 6.7932148002
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.877960350907378
|
||
@@ 1 2 -7.777887276243776
|
||
@@ 1 3 -7.762665097094976
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5383 %
|
||
|
||
Double Excitation Contribution : 4.4617 %
|
||
|
||
||T1||/||T2|| : 4.6274
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.919294 |
|
||
| 1 1 | 2 1 | 2 | | -0.207885 |
|
||
| 1 1 | 3 1 | 3 | | 0.236565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.100459 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.117818 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.079706 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.076073 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
Printed all single excitations greater than 0.195487
|
||
|
||
Printed all double excitations greater than 0.042245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3790 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3722 %
|
||
|
||
Double Excitation Contribution : 3.6278 %
|
||
|
||
||T1||/||T2|| : 5.1542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.830378 |
|
||
| 1 1 | 3 1 | 3 | | 0.513972 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.057337 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.087694 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.085252 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050020 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.038989 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059969 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.041159 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.196339
|
||
|
||
Printed all double excitations greater than 0.038093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7932 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5897 %
|
||
|
||
Double Excitation Contribution : 4.4103 %
|
||
|
||
||T1||/||T2|| : 4.6555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.321232 |
|
||
| 1 1 | 2 1 | 2 | | -0.457865 |
|
||
| 1 1 | 3 1 | 3 | | 0.785984 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.105779 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.054023 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.077016 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.049170 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068524 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.070783 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.195540
|
||
|
||
Printed all double excitations greater than 0.042002
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1139080087 3.0995945888
|
||
2 0.2080160849 5.6604056068
|
||
3 0.2442168900 6.6454796253
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.898403146394484
|
||
@@ 1 2 -7.804295070224229
|
||
@@ 1 3 -7.768094265042459
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0996 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4803 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5197 %
|
||
|
||
||T1||/||T2|| : 13.8348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.868108 |
|
||
| 1 1 | 2 1 | 2 | | -0.363208 |
|
||
| 1 1 | 4 1 | 4 | | 0.250884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029860 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.015829 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031923 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.017329 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.037496 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
|
||
Printed all single excitations greater than 0.199480
|
||
|
||
|
||
Printed all double excitations greater than 0.014419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6604 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2921 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7079 %
|
||
|
||
||T1||/||T2|| : 11.8430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.296327 |
|
||
| 1 1 | 2 1 | 2 | | 0.743366 |
|
||
| 1 1 | 3 1 | 3 | | 0.513018 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.049810 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.024062 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.022741 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029875 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.020207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
|
||
Printed all single excitations greater than 0.199291
|
||
|
||
|
||
Printed all double excitations greater than 0.016828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6455 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0559 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9441 %
|
||
|
||
||T1||/||T2|| : 10.2430
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.374754 |
|
||
| 1 1 | 2 1 | 2 | | -0.238560 |
|
||
| 1 1 | 3 1 | 3 | | 0.717121 |
|
||
| 1 1 | 4 1 | 4 | | 0.470614 |
|
||
| 1 1 | 8 1 | 8 | | -0.202665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.043827 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.025265 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.035156 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.019722 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039596 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032411 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.029841 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199054
|
||
|
||
|
||
Printed all double excitations greater than 0.019433
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1703710271 4.6360314767
|
||
2 0.2550366915 6.9399014006
|
||
3 0.3344132975 9.0998487244
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.841940127973039
|
||
@@ 2 2 -7.757274463556172
|
||
@@ 2 3 -7.677897857530918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9448 %
|
||
|
||
Double Excitation Contribution : 5.0552 %
|
||
|
||
||T1||/||T2|| : 4.3338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.847540 |
|
||
| 2 1 | 2 1 | 2 | | 0.454952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096478 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097795 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081813 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075666 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.055505 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.046404 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.055356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.194879
|
||
|
||
Printed all double excitations greater than 0.044968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2927 %
|
||
|
||
Double Excitation Contribution : 4.7073 %
|
||
|
||
||T1||/||T2|| : 4.4993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.475356 |
|
||
| 2 1 | 2 1 | 2 | | 0.830673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050553 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064202 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087061 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.089748 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080769 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.195236
|
||
|
||
Printed all double excitations greater than 0.043393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9363 %
|
||
|
||
Double Excitation Contribution : 4.0637 %
|
||
|
||
||T1||/||T2|| : 4.8588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.965812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040439 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.041276 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.072212 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.086578 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.074342 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.057696 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.080840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195894
|
||
|
||
Printed all double excitations greater than 0.040317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1561616614 4.2493749663
|
||
2 0.2495049900 6.7893761452
|
||
3 0.3095126081 8.4222664968
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.856149493709584
|
||
@@ 2 2 -7.762806165074859
|
||
@@ 2 3 -7.702798546976235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6518 %
|
||
|
||
||T1||/||T2|| : 12.3457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.795402 |
|
||
| 2 1 | 2 1 | 2 | | 0.518173 |
|
||
| 2 1 | 3 1 | 3 | | 0.275176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031442 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036480 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027671 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.017489 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032510 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016375 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.016147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0359 %
|
||
|
||
||T1||/||T2|| : 9.7744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.584261 |
|
||
| 2 1 | 2 1 | 2 | | 0.751126 |
|
||
| 2 1 | 3 1 | 3 | | 0.221587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033832 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039344 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026965 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028566 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.033894 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037053 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.026746 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.029837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7835 %
|
||
|
||
||T1||/||T2|| : 11.2529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.334606 |
|
||
| 2 1 | 3 1 | 3 | | 0.920443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.018384 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022221 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020192 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018404 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.038086 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.038021 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029477 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.032936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199215
|
||
|
||
|
||
Printed all double excitations greater than 0.017703
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1703710271 4.6360314767
|
||
2 0.2550366915 6.9399014006
|
||
3 0.3344132975 9.0998487244
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.841940127973041
|
||
@@ 3 2 -7.757274463556172
|
||
@@ 3 3 -7.677897857530918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9448 %
|
||
|
||
Double Excitation Contribution : 5.0552 %
|
||
|
||
||T1||/||T2|| : 4.3338
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.847540 |
|
||
| 3 1 | 2 1 | 2 | | 0.454952 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.096478 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.097795 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.081813 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.075666 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.055505 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.046404 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.055356 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.194879
|
||
|
||
Printed all double excitations greater than 0.044968
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9399 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2927 %
|
||
|
||
Double Excitation Contribution : 4.7073 %
|
||
|
||
||T1||/||T2|| : 4.4993
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.475356 |
|
||
| 3 1 | 2 1 | 2 | | 0.830673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050553 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064202 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.087061 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.089748 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.080769 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.078423 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.195236
|
||
|
||
Printed all double excitations greater than 0.043393
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9363 %
|
||
|
||
Double Excitation Contribution : 4.0637 %
|
||
|
||
||T1||/||T2|| : 4.8588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.965812 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040439 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.041276 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.072212 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.086578 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.074342 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.057696 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.080840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.195894
|
||
|
||
Printed all double excitations greater than 0.040317
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1561616614 4.2493749663
|
||
2 0.2495049900 6.7893761452
|
||
3 0.3095126081 8.4222664968
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.856149493709584
|
||
@@ 3 2 -7.762806165074861
|
||
@@ 3 3 -7.702798546976235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.2494 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3482 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6518 %
|
||
|
||
||T1||/||T2|| : 12.3457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.795402 |
|
||
| 3 1 | 2 1 | 2 | | 0.518173 |
|
||
| 3 1 | 3 1 | 3 | | 0.275176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.031442 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.036480 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027671 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.017489 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.032510 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016375 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018812 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.016147
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7894 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9641 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0359 %
|
||
|
||
||T1||/||T2|| : 9.7744
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.584261 |
|
||
| 3 1 | 2 1 | 2 | | 0.751126 |
|
||
| 3 1 | 3 1 | 3 | | 0.221587 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033832 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039344 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026965 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028566 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.033894 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.037053 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.026746 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.029837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9813
|
||
|
||
|
||
Printed all single excitations greater than 0.198961
|
||
|
||
|
||
Printed all double excitations greater than 0.020355
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2165 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7835 %
|
||
|
||
||T1||/||T2|| : 11.2529
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.334606 |
|
||
| 3 1 | 3 1 | 3 | | 0.920443 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.018384 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022221 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020192 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018404 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.038086 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.038021 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029477 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.032936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199215
|
||
|
||
|
||
Printed all double excitations greater than 0.017703
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 16
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3290835374 8.9548185727
|
||
2 0.6526721486 17.7601125994
|
||
3 0.7377495041 20.0751852057
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.683227617701184
|
||
@@ 4 2 -7.359639006449374
|
||
@@ 4 3 -7.274561651016398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1187 %
|
||
|
||
Double Excitation Contribution : 4.8813 %
|
||
|
||
||T1||/||T2|| : 4.4144
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.972557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.099195 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.101635 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.094405 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.082775 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
Printed all single excitations greater than 0.195058
|
||
|
||
Printed all double excitations greater than 0.044187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0882 %
|
||
|
||
Double Excitation Contribution : 99.9118 %
|
||
|
||
||T1||/||T2|| : 0.0297
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.029527 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.005941
|
||
|
||
Printed all double excitations greater than 0.199912
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0752 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1222 %
|
||
|
||
Double Excitation Contribution : 96.8778 %
|
||
|
||
||T1||/||T2|| : 0.1795
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.048553 |
|
||
| 4 1 | 2 1 | 2 | | 0.130902 |
|
||
| 4 1 | 3 1 | 3 | | 0.108298 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.694688 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.694679 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9982
|
||
|
||
Printed all single excitations greater than 0.035339
|
||
|
||
Printed all double excitations greater than 0.196853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no.214
|
||
Start vector guessed from diagonal
|
||
... selected element no.225
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3301046524 8.9826045259
|
||
2 0.6523627236 17.7516927149
|
||
3 0.7381138704 20.0851001182
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.682206502679710
|
||
@@ 4 2 -7.359948431522974
|
||
@@ 4 3 -7.274197284673381
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9826 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8561 %
|
||
|
||
||T1||/||T2|| : 10.7615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.992308 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.042346 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.046180 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.038431 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.022464 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.041788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.199142
|
||
|
||
|
||
Printed all double excitations greater than 0.018505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7517 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.8377 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 98.1623 %
|
||
|
||
||T1||/||T2|| : 0.1368
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.112520 |
|
||
| 4 1 | 3 1 | 3 | | -0.075544 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.700488 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.700567 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.027112
|
||
|
||
|
||
Printed all double excitations greater than 0.198154
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0123111550760395
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0177774667791475
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0206032875784885
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0207137861224567
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0207821237402079
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0207864662920283
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0207861152205950
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0207873453052763
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0207882986673464
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0207881656880762
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0207881164493813
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0207881101908125
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.020788110191
|
||
Final 2-norm of the CC vector function: 7.93885761D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9847660850
|
||
|
||
Total RSTAR energy: -8.0123111551
|
||
|
||
Total CCSD energy: -8.0207881102
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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 0.1252662981 3.4086693649
|
||
2 0.2262963126 6.1578359067
|
||
3 0.2434285086 6.6240266743
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.895521812136724
|
||
@@ 1 2 -7.794491797618708
|
||
@@ 1 3 -7.777359601622616
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8242 %
|
||
|
||
Double Excitation Contribution : 10.1758 %
|
||
|
||
||T1||/||T2|| : 2.9711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.886408 |
|
||
| 1 1 | 2 1 | 2 | | -0.214834 |
|
||
| 1 1 | 3 1 | 3 | | 0.232215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.189551
|
||
|
||
Printed all double excitations greater than 0.063799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2851 %
|
||
|
||
Double Excitation Contribution : 8.7149 %
|
||
|
||
||T1||/||T2|| : 3.2364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.796057 |
|
||
| 1 1 | 3 1 | 3 | | 0.516468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086128 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.060996 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118469 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106086 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090896 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073573 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.115892 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.079518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.191086
|
||
|
||
Printed all double excitations greater than 0.059042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1524 %
|
||
|
||
Double Excitation Contribution : 8.8476 %
|
||
|
||
||T1||/||T2|| : 3.2098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.331811 |
|
||
| 1 1 | 2 1 | 2 | | -0.457941 |
|
||
| 1 1 | 3 1 | 3 | | 0.751656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.114232 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068529 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.100497 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.080526 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.076495 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102700 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.064305 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.123066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.190948
|
||
|
||
Printed all double excitations greater than 0.059490
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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 0.1109701455 3.0196512645
|
||
2 0.2048976188 5.5755478299
|
||
3 0.2390260147 6.5042287235
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.909817964710966
|
||
@@ 1 2 -7.815890491352610
|
||
@@ 1 3 -7.781762095442928
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
|
||
|
||
||T1||/||T2|| : 8.4943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.876357 |
|
||
| 1 1 | 2 1 | 2 | | -0.342393 |
|
||
| 1 1 | 4 1 | 4 | | 0.229600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6811 %
|
||
|
||
||T1||/||T2|| : 7.6475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.234777 |
|
||
| 1 1 | 2 1 | 2 | | 0.755657 |
|
||
| 1 1 | 3 1 | 3 | | 0.520514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065086 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036174 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028726 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026753 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030692 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049598 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029202 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
|
||
Printed all single excitations greater than 0.198312
|
||
|
||
|
||
Printed all double excitations greater than 0.025932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2025 %
|
||
|
||
||T1||/||T2|| : 6.6636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.374483 |
|
||
| 1 1 | 2 1 | 2 | | -0.287115 |
|
||
| 1 1 | 3 1 | 3 | | 0.726254 |
|
||
| 1 1 | 4 1 | 4 | | 0.426726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050244 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039061 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.050042 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.036472 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056612 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052737 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030414 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197785
|
||
|
||
|
||
Printed all double excitations greater than 0.029681
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1615008915 4.3946628090
|
||
2 0.2479720249 6.7476620440
|
||
3 0.3251970357 8.8490614815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.859287218685156
|
||
@@ 2 2 -7.772816085248558
|
||
@@ 2 3 -7.695591074521619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4898 %
|
||
|
||
Double Excitation Contribution : 10.5102 %
|
||
|
||
||T1||/||T2|| : 2.9180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.811338 |
|
||
| 2 1 | 2 1 | 2 | | 0.457558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.189198
|
||
|
||
Printed all double excitations greater than 0.064839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3846 %
|
||
|
||
Double Excitation Contribution : 9.6154 %
|
||
|
||
||T1||/||T2|| : 3.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.488094 |
|
||
| 2 1 | 2 1 | 2 | | 0.792460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.190142
|
||
|
||
Printed all double excitations greater than 0.062017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3321 %
|
||
|
||
Double Excitation Contribution : 9.6679 %
|
||
|
||
||T1||/||T2|| : 3.0567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.933159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190086
|
||
|
||
Printed all double excitations greater than 0.062186
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1498386840 4.0773180007
|
||
2 0.2435598367 6.6276002952
|
||
3 0.3033340997 8.2541407305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.870949426157617
|
||
@@ 2 2 -7.777228273467728
|
||
@@ 2 3 -7.717454010507877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
|
||
|
||
||T1||/||T2|| : 7.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.791521 |
|
||
| 2 1 | 2 1 | 2 | | 0.519023 |
|
||
| 2 1 | 3 1 | 3 | | 0.260960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.197991
|
||
|
||
|
||
Printed all double excitations greater than 0.028280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
|
||
|
||
||T1||/||T2|| : 6.4783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.578673 |
|
||
| 2 1 | 2 1 | 2 | | 0.751933 |
|
||
| 2 1 | 3 1 | 3 | | 0.200690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
|
||
Printed all double excitations greater than 0.030511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0901 %
|
||
|
||
||T1||/||T2|| : 6.8444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.298672 |
|
||
| 2 1 | 3 1 | 3 | | 0.926455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028914
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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 0.1615008915 4.3946628090
|
||
2 0.2479720249 6.7476620440
|
||
3 0.3251970357 8.8490614815
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.859287218685156
|
||
@@ 3 2 -7.772816085248557
|
||
@@ 3 3 -7.695591074521619
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4898 %
|
||
|
||
Double Excitation Contribution : 10.5102 %
|
||
|
||
||T1||/||T2|| : 2.9180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.811338 |
|
||
| 3 1 | 2 1 | 2 | | 0.457558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.189198
|
||
|
||
Printed all double excitations greater than 0.064839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3846 %
|
||
|
||
Double Excitation Contribution : 9.6154 %
|
||
|
||
||T1||/||T2|| : 3.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.488094 |
|
||
| 3 1 | 2 1 | 2 | | 0.792460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.190142
|
||
|
||
Printed all double excitations greater than 0.062017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3321 %
|
||
|
||
Double Excitation Contribution : 9.6679 %
|
||
|
||
||T1||/||T2|| : 3.0567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.933159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190086
|
||
|
||
Printed all double excitations greater than 0.062186
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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 0.1498386840 4.0773180007
|
||
2 0.2435598367 6.6276002952
|
||
3 0.3033340997 8.2541407305
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.870949426157616
|
||
@@ 3 2 -7.777228273467730
|
||
@@ 3 3 -7.717454010507876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
|
||
|
||
||T1||/||T2|| : 7.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.791521 |
|
||
| 3 1 | 2 1 | 2 | | 0.519023 |
|
||
| 3 1 | 3 1 | 3 | | 0.260960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.197991
|
||
|
||
|
||
Printed all double excitations greater than 0.028280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
|
||
|
||
||T1||/||T2|| : 6.4783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.578673 |
|
||
| 3 1 | 2 1 | 2 | | 0.751933 |
|
||
| 3 1 | 3 1 | 3 | | 0.200690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
|
||
Printed all double excitations greater than 0.030511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0901 %
|
||
|
||
||T1||/||T2|| : 6.8444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.298672 |
|
||
| 3 1 | 3 1 | 3 | | 0.926455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028914
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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 0.3210155894 8.7352785411
|
||
2 0.5556346041 15.1195866937
|
||
3 0.6728426786 18.3089806398
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.699772520769776
|
||
@@ 4 2 -7.465153506047447
|
||
@@ 4 3 -7.347945431607960
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0298 %
|
||
|
||
Double Excitation Contribution : 9.9702 %
|
||
|
||
||T1||/||T2|| : 3.0050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.945902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.189768
|
||
|
||
Printed all double excitations greater than 0.063151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9061 %
|
||
|
||
Double Excitation Contribution : 99.0939 %
|
||
|
||
||T1||/||T2|| : 0.0956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 3 1 | 3 | | -0.093082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.436299 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.370507 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.308943 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.370506 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.256963 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.232191 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.308943 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.232191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9156
|
||
|
||
Printed all single excitations greater than 0.019038
|
||
|
||
Printed all double excitations greater than 0.199092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3270 %
|
||
|
||
Double Excitation Contribution : 97.6730 %
|
||
|
||
||T1||/||T2|| : 0.1544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.044106 |
|
||
| 4 1 | 3 1 | 3 | | -0.145487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.529510 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.529831 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.320711 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.320714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8888
|
||
|
||
Printed all single excitations greater than 0.030509
|
||
|
||
Printed all double excitations greater than 0.197659
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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 0.3209008633 8.7321566852
|
||
2 0.5491794471 14.9439329348
|
||
3 0.6536192779 17.7858852987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.699887246868413
|
||
@@ 4 2 -7.471608663106490
|
||
@@ 4 3 -7.367168832264471
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4383 %
|
||
|
||
||T1||/||T2|| : 6.3255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.441407 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375180 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.324083 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375180 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.267584 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.249291 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.324083 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.249291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.5393 %
|
||
|
||
||T1||/||T2|| : 0.0680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.047568 |
|
||
| 4 1 | 3 1 | 3 | | -0.046835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.522363 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.375549 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.522363 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.375549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9123
|
||
|
||
|
||
Printed all single excitations greater than 0.013575
|
||
|
||
|
||
Printed all double excitations greater than 0.199539
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0207881101908125
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0207881192506463
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.020788119251
|
||
Final 2-norm of the CC vector function: 2.90392930D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9847660850
|
||
|
||
Total RSTAR energy: -8.0207881102
|
||
|
||
Total CC3 energy: -8.0207881193
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 417
|
||
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= 0.243429
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1252663206 3.4086699779
|
||
2 0.2262963136 6.1578359333
|
||
3 0.2434285145 6.6240268362
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.895521798669758
|
||
@@ 1 2 -7.794491805699412
|
||
@@ 1 3 -7.777359604731707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8242 %
|
||
|
||
Double Excitation Contribution : 10.1758 %
|
||
|
||
||T1||/||T2|| : 2.9711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.886408 |
|
||
| 1 1 | 2 1 | 2 | | -0.214834 |
|
||
| 1 1 | 3 1 | 3 | | 0.232215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.189551
|
||
|
||
Printed all double excitations greater than 0.063799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2851 %
|
||
|
||
Double Excitation Contribution : 8.7149 %
|
||
|
||
||T1||/||T2|| : 3.2364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.796057 |
|
||
| 1 1 | 3 1 | 3 | | 0.516468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086128 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.060996 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118469 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106086 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090896 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073573 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.115892 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.079518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.191086
|
||
|
||
Printed all double excitations greater than 0.059042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1524 %
|
||
|
||
Double Excitation Contribution : 8.8476 %
|
||
|
||
||T1||/||T2|| : 3.2098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.331811 |
|
||
| 1 1 | 2 1 | 2 | | -0.457941 |
|
||
| 1 1 | 3 1 | 3 | | 0.751656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.114232 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068529 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.100497 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.080526 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.076495 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102700 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.064305 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.123066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.190948
|
||
|
||
Printed all double excitations greater than 0.059490
|
||
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= 0.243429
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125266 3.408670
|
||
2 0.226296 6.157836
|
||
3 0.243429 6.624027
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.777359604731707
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8242 %
|
||
|
||
Double Excitation Contribution : 10.1758 %
|
||
|
||
||T1||/||T2|| : 2.9711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.886408 |
|
||
| 1 1 | 2 1 | 2 | | -0.214834 |
|
||
| 1 1 | 3 1 | 3 | | 0.232215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.189551
|
||
|
||
Printed all double excitations greater than 0.063799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2851 %
|
||
|
||
Double Excitation Contribution : 8.7149 %
|
||
|
||
||T1||/||T2|| : 3.2364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.796057 |
|
||
| 1 1 | 3 1 | 3 | | 0.516468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086128 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.060996 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118469 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106086 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090896 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073573 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.115892 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.079518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.191086
|
||
|
||
Printed all double excitations greater than 0.059042
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6240 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1524 %
|
||
|
||
Double Excitation Contribution : 8.8476 %
|
||
|
||
||T1||/||T2|| : 3.2098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.331811 |
|
||
| 1 1 | 2 1 | 2 | | -0.457941 |
|
||
| 1 1 | 3 1 | 3 | | 0.751656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.114232 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.068529 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.100497 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.080526 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.076495 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102700 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.064305 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.123066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9771
|
||
|
||
Printed all single excitations greater than 0.190948
|
||
|
||
Printed all double excitations greater than 0.059490
|
||
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= 0.226296
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125266 3.408670
|
||
2 0.226296 6.157836
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.794491805699412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8242 %
|
||
|
||
Double Excitation Contribution : 10.1758 %
|
||
|
||
||T1||/||T2|| : 2.9711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.886408 |
|
||
| 1 1 | 2 1 | 2 | | -0.214834 |
|
||
| 1 1 | 3 1 | 3 | | 0.232215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.189551
|
||
|
||
Printed all double excitations greater than 0.063799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2851 %
|
||
|
||
Double Excitation Contribution : 8.7149 %
|
||
|
||
||T1||/||T2|| : 3.2364
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.796057 |
|
||
| 1 1 | 3 1 | 3 | | 0.516468 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086128 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.060996 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118469 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.106086 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090896 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073573 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.115892 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.079518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9850
|
||
|
||
Printed all single excitations greater than 0.191086
|
||
|
||
Printed all double excitations greater than 0.059042
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125266
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125266 3.408670
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.895521798669758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8242 %
|
||
|
||
Double Excitation Contribution : 10.1758 %
|
||
|
||
||T1||/||T2|| : 2.9711
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.886408 |
|
||
| 1 1 | 2 1 | 2 | | -0.214834 |
|
||
| 1 1 | 3 1 | 3 | | 0.232215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.118328 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.161428 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.137368 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.076652 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.141463 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.189551
|
||
|
||
Printed all double excitations greater than 0.063799
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
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= 0.239026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1109701393 3.0196510954
|
||
2 0.2048976372 5.5755483302
|
||
3 0.2390260241 6.5042289792
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.909817979984650
|
||
@@ 1 2 -7.815890482027363
|
||
@@ 1 3 -7.781762095104090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
|
||
|
||
||T1||/||T2|| : 8.4943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.876357 |
|
||
| 1 1 | 2 1 | 2 | | -0.342393 |
|
||
| 1 1 | 4 1 | 4 | | 0.229600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6811 %
|
||
|
||
||T1||/||T2|| : 7.6475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.234777 |
|
||
| 1 1 | 2 1 | 2 | | 0.755657 |
|
||
| 1 1 | 3 1 | 3 | | 0.520514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065086 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036174 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028726 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026753 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030692 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049598 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029202 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
|
||
Printed all single excitations greater than 0.198312
|
||
|
||
|
||
Printed all double excitations greater than 0.025932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2025 %
|
||
|
||
||T1||/||T2|| : 6.6636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.374483 |
|
||
| 1 1 | 2 1 | 2 | | -0.287115 |
|
||
| 1 1 | 3 1 | 3 | | 0.726254 |
|
||
| 1 1 | 4 1 | 4 | | 0.426726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050244 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039061 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.050042 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.036472 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056612 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052737 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030414 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197785
|
||
|
||
|
||
Printed all double excitations greater than 0.029681
|
||
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= 0.239026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.110970 3.019651
|
||
2 0.204898 5.575548
|
||
3 0.239026 6.504229
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.781762095104090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
|
||
|
||
||T1||/||T2|| : 8.4943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.876357 |
|
||
| 1 1 | 2 1 | 2 | | -0.342393 |
|
||
| 1 1 | 4 1 | 4 | | 0.229600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6811 %
|
||
|
||
||T1||/||T2|| : 7.6475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.234777 |
|
||
| 1 1 | 2 1 | 2 | | 0.755657 |
|
||
| 1 1 | 3 1 | 3 | | 0.520514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065086 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036174 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028726 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026753 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030692 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049598 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029202 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
|
||
Printed all single excitations greater than 0.198312
|
||
|
||
|
||
Printed all double excitations greater than 0.025932
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5042 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7975 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2025 %
|
||
|
||
||T1||/||T2|| : 6.6636
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.374483 |
|
||
| 1 1 | 2 1 | 2 | | -0.287115 |
|
||
| 1 1 | 3 1 | 3 | | 0.726254 |
|
||
| 1 1 | 4 1 | 4 | | 0.426726 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050244 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.039061 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.050042 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.036472 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.056612 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052737 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030414 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.056548 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9748
|
||
|
||
|
||
Printed all single excitations greater than 0.197785
|
||
|
||
|
||
Printed all double excitations greater than 0.029681
|
||
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= 0.204898
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.110970 3.019651
|
||
2 0.204898 5.575548
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.815890482027363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
|
||
|
||
||T1||/||T2|| : 8.4943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.876357 |
|
||
| 1 1 | 2 1 | 2 | | -0.342393 |
|
||
| 1 1 | 4 1 | 4 | | 0.229600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5755 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3189 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6811 %
|
||
|
||
||T1||/||T2|| : 7.6475
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.234777 |
|
||
| 1 1 | 2 1 | 2 | | 0.755657 |
|
||
| 1 1 | 3 1 | 3 | | 0.520514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.065086 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.036174 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.028726 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.026753 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.030692 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049598 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.029202 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.037908 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9539
|
||
|
||
|
||
Printed all single excitations greater than 0.198312
|
||
|
||
|
||
Printed all double excitations greater than 0.025932
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.110970
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.110970 3.019651
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.909817979984650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6330 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3670 %
|
||
|
||
||T1||/||T2|| : 8.4943
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.876357 |
|
||
| 1 1 | 2 1 | 2 | | -0.342393 |
|
||
| 1 1 | 4 1 | 4 | | 0.229600 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042374 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048166 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.030934 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.065278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9733
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023384
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.325197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1615008970 4.3946629589
|
||
2 0.2479720302 6.7476621874
|
||
3 0.3251970400 8.8490615987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.859287222236203
|
||
@@ 2 2 -7.772816089037892
|
||
@@ 2 3 -7.695591079274992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4898 %
|
||
|
||
Double Excitation Contribution : 10.5102 %
|
||
|
||
||T1||/||T2|| : 2.9180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.811338 |
|
||
| 2 1 | 2 1 | 2 | | 0.457558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.189198
|
||
|
||
Printed all double excitations greater than 0.064839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3846 %
|
||
|
||
Double Excitation Contribution : 9.6154 %
|
||
|
||
||T1||/||T2|| : 3.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.488094 |
|
||
| 2 1 | 2 1 | 2 | | 0.792460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.190142
|
||
|
||
Printed all double excitations greater than 0.062017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3321 %
|
||
|
||
Double Excitation Contribution : 9.6679 %
|
||
|
||
||T1||/||T2|| : 3.0567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.933159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190086
|
||
|
||
Printed all double excitations greater than 0.062186
|
||
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= 0.325197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161501 4.394663
|
||
2 0.247972 6.747662
|
||
3 0.325197 8.849062
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.695591079274992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4898 %
|
||
|
||
Double Excitation Contribution : 10.5102 %
|
||
|
||
||T1||/||T2|| : 2.9180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.811338 |
|
||
| 2 1 | 2 1 | 2 | | 0.457558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.189198
|
||
|
||
Printed all double excitations greater than 0.064839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3846 %
|
||
|
||
Double Excitation Contribution : 9.6154 %
|
||
|
||
||T1||/||T2|| : 3.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.488094 |
|
||
| 2 1 | 2 1 | 2 | | 0.792460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.190142
|
||
|
||
Printed all double excitations greater than 0.062017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3321 %
|
||
|
||
Double Excitation Contribution : 9.6679 %
|
||
|
||
||T1||/||T2|| : 3.0567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.933159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190086
|
||
|
||
Printed all double excitations greater than 0.062186
|
||
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= 0.247972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161501 4.394663
|
||
2 0.247972 6.747662
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.772816089037893
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4898 %
|
||
|
||
Double Excitation Contribution : 10.5102 %
|
||
|
||
||T1||/||T2|| : 2.9180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.811338 |
|
||
| 2 1 | 2 1 | 2 | | 0.457558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.189198
|
||
|
||
Printed all double excitations greater than 0.064839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3846 %
|
||
|
||
Double Excitation Contribution : 9.6154 %
|
||
|
||
||T1||/||T2|| : 3.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.488094 |
|
||
| 2 1 | 2 1 | 2 | | 0.792460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.190142
|
||
|
||
Printed all double excitations greater than 0.062017
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161501 4.394663
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.859287222236202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4898 %
|
||
|
||
Double Excitation Contribution : 10.5102 %
|
||
|
||
||T1||/||T2|| : 2.9180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.811338 |
|
||
| 2 1 | 2 1 | 2 | | 0.457558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.189198
|
||
|
||
Printed all double excitations greater than 0.064839
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.303334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1498386938 4.0773182654
|
||
2 0.2435598464 6.6276005584
|
||
3 0.3033341121 8.2541410672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.870949425490958
|
||
@@ 2 2 -7.777228272855244
|
||
@@ 2 3 -7.717454007191918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
|
||
|
||
||T1||/||T2|| : 7.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.791521 |
|
||
| 2 1 | 2 1 | 2 | | 0.519023 |
|
||
| 2 1 | 3 1 | 3 | | 0.260960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.197991
|
||
|
||
|
||
Printed all double excitations greater than 0.028280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
|
||
|
||
||T1||/||T2|| : 6.4783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.578673 |
|
||
| 2 1 | 2 1 | 2 | | 0.751933 |
|
||
| 2 1 | 3 1 | 3 | | 0.200690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
|
||
Printed all double excitations greater than 0.030511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0901 %
|
||
|
||
||T1||/||T2|| : 6.8444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.298672 |
|
||
| 2 1 | 3 1 | 3 | | 0.926455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028914
|
||
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= 0.303334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149839 4.077318
|
||
2 0.243560 6.627601
|
||
3 0.303334 8.254141
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.717454007191917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
|
||
|
||
||T1||/||T2|| : 7.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.791521 |
|
||
| 2 1 | 2 1 | 2 | | 0.519023 |
|
||
| 2 1 | 3 1 | 3 | | 0.260960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.197991
|
||
|
||
|
||
Printed all double excitations greater than 0.028280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
|
||
|
||
||T1||/||T2|| : 6.4783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.578673 |
|
||
| 2 1 | 2 1 | 2 | | 0.751933 |
|
||
| 2 1 | 3 1 | 3 | | 0.200690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
|
||
Printed all double excitations greater than 0.030511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0901 %
|
||
|
||
||T1||/||T2|| : 6.8444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | -0.298672 |
|
||
| 2 1 | 3 1 | 3 | | 0.926455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028914
|
||
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= 0.243560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149839 4.077318
|
||
2 0.243560 6.627601
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.777228272855244
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
|
||
|
||
||T1||/||T2|| : 7.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.791521 |
|
||
| 2 1 | 2 1 | 2 | | 0.519023 |
|
||
| 2 1 | 3 1 | 3 | | 0.260960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.197991
|
||
|
||
|
||
Printed all double excitations greater than 0.028280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
|
||
|
||
||T1||/||T2|| : 6.4783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.578673 |
|
||
| 2 1 | 2 1 | 2 | | 0.751933 |
|
||
| 2 1 | 3 1 | 3 | | 0.200690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
|
||
Printed all double excitations greater than 0.030511
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.149839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149839 4.077318
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.870949425490958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
|
||
|
||
||T1||/||T2|| : 7.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.791521 |
|
||
| 2 1 | 2 1 | 2 | | 0.519023 |
|
||
| 2 1 | 3 1 | 3 | | 0.260960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.197991
|
||
|
||
|
||
Printed all double excitations greater than 0.028280
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
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= 0.325197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1615008970 4.3946629589
|
||
2 0.2479720302 6.7476621874
|
||
3 0.3251970400 8.8490615987
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.859287222236203
|
||
@@ 3 2 -7.772816089037894
|
||
@@ 3 3 -7.695591079274992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4898 %
|
||
|
||
Double Excitation Contribution : 10.5102 %
|
||
|
||
||T1||/||T2|| : 2.9180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.811338 |
|
||
| 3 1 | 2 1 | 2 | | 0.457558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.189198
|
||
|
||
Printed all double excitations greater than 0.064839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3846 %
|
||
|
||
Double Excitation Contribution : 9.6154 %
|
||
|
||
||T1||/||T2|| : 3.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.488094 |
|
||
| 3 1 | 2 1 | 2 | | 0.792460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.190142
|
||
|
||
Printed all double excitations greater than 0.062017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3321 %
|
||
|
||
Double Excitation Contribution : 9.6679 %
|
||
|
||
||T1||/||T2|| : 3.0567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.933159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190086
|
||
|
||
Printed all double excitations greater than 0.062186
|
||
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= 0.325197
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161501 4.394663
|
||
2 0.247972 6.747662
|
||
3 0.325197 8.849062
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.695591079274992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4898 %
|
||
|
||
Double Excitation Contribution : 10.5102 %
|
||
|
||
||T1||/||T2|| : 2.9180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.811338 |
|
||
| 3 1 | 2 1 | 2 | | 0.457558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.189198
|
||
|
||
Printed all double excitations greater than 0.064839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3846 %
|
||
|
||
Double Excitation Contribution : 9.6154 %
|
||
|
||
||T1||/||T2|| : 3.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.488094 |
|
||
| 3 1 | 2 1 | 2 | | 0.792460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.190142
|
||
|
||
Printed all double excitations greater than 0.062017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3321 %
|
||
|
||
Double Excitation Contribution : 9.6679 %
|
||
|
||
||T1||/||T2|| : 3.0567
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.933159 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.112821 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.139220 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.127486 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.094715 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.149960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9750
|
||
|
||
Printed all single excitations greater than 0.190086
|
||
|
||
Printed all double excitations greater than 0.062186
|
||
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= 0.247972
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161501 4.394663
|
||
2 0.247972 6.747662
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.772816089037894
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4898 %
|
||
|
||
Double Excitation Contribution : 10.5102 %
|
||
|
||
||T1||/||T2|| : 2.9180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.811338 |
|
||
| 3 1 | 2 1 | 2 | | 0.457558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.189198
|
||
|
||
Printed all double excitations greater than 0.064839
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7477 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3846 %
|
||
|
||
Double Excitation Contribution : 9.6154 %
|
||
|
||
||T1||/||T2|| : 3.0659
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.488094 |
|
||
| 3 1 | 2 1 | 2 | | 0.792460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.075298 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.108730 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.117627 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.118890 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.066613 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.130708 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9690
|
||
|
||
Printed all single excitations greater than 0.190142
|
||
|
||
Printed all double excitations greater than 0.062017
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.161501
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.161501 4.394663
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.859287222236203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.4898 %
|
||
|
||
Double Excitation Contribution : 10.5102 %
|
||
|
||
||T1||/||T2|| : 2.9180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.811338 |
|
||
| 3 1 | 2 1 | 2 | | 0.457558 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.113165 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.125974 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.117584 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.071274 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.132939 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.070917 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.072148 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079792 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9775
|
||
|
||
Printed all single excitations greater than 0.189198
|
||
|
||
Printed all double excitations greater than 0.064839
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
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= 0.303334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1498386938 4.0773182654
|
||
2 0.2435598464 6.6276005584
|
||
3 0.3033341121 8.2541410672
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.870949425490958
|
||
@@ 3 2 -7.777228272855245
|
||
@@ 3 3 -7.717454007191917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
|
||
|
||
||T1||/||T2|| : 7.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.791521 |
|
||
| 3 1 | 2 1 | 2 | | 0.519023 |
|
||
| 3 1 | 3 1 | 3 | | 0.260960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.197991
|
||
|
||
|
||
Printed all double excitations greater than 0.028280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
|
||
|
||
||T1||/||T2|| : 6.4783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.578673 |
|
||
| 3 1 | 2 1 | 2 | | 0.751933 |
|
||
| 3 1 | 3 1 | 3 | | 0.200690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
|
||
Printed all double excitations greater than 0.030511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0901 %
|
||
|
||
||T1||/||T2|| : 6.8444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.298672 |
|
||
| 3 1 | 3 1 | 3 | | 0.926455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028914
|
||
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= 0.303334
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149839 4.077318
|
||
2 0.243560 6.627601
|
||
3 0.303334 8.254141
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.717454007191917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
|
||
|
||
||T1||/||T2|| : 7.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.791521 |
|
||
| 3 1 | 2 1 | 2 | | 0.519023 |
|
||
| 3 1 | 3 1 | 3 | | 0.260960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.197991
|
||
|
||
|
||
Printed all double excitations greater than 0.028280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
|
||
|
||
||T1||/||T2|| : 6.4783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.578673 |
|
||
| 3 1 | 2 1 | 2 | | 0.751933 |
|
||
| 3 1 | 3 1 | 3 | | 0.200690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
|
||
Printed all double excitations greater than 0.030511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2541 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9099 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0901 %
|
||
|
||
||T1||/||T2|| : 6.8444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | -0.298672 |
|
||
| 3 1 | 3 1 | 3 | | 0.926455 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031562 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.059395 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.061468 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.052540 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.062280 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
|
||
Printed all single excitations greater than 0.197899
|
||
|
||
|
||
Printed all double excitations greater than 0.028914
|
||
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= 0.243560
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149839 4.077318
|
||
2 0.243560 6.627601
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.777228272855246
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
|
||
|
||
||T1||/||T2|| : 7.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.791521 |
|
||
| 3 1 | 2 1 | 2 | | 0.519023 |
|
||
| 3 1 | 3 1 | 3 | | 0.260960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.197991
|
||
|
||
|
||
Printed all double excitations greater than 0.028280
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6727 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3273 %
|
||
|
||
||T1||/||T2|| : 6.4783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.578673 |
|
||
| 3 1 | 2 1 | 2 | | 0.751933 |
|
||
| 3 1 | 3 1 | 3 | | 0.200690 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038472 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046169 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038130 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048976 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.047530 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.054003 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.047695 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.056299 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
|
||
Printed all single excitations greater than 0.197659
|
||
|
||
|
||
Printed all double excitations greater than 0.030511
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.149839
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149839 4.077318
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.870949425490958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9993 %
|
||
|
||
||T1||/||T2|| : 7.0012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.791521 |
|
||
| 3 1 | 2 1 | 2 | | 0.519023 |
|
||
| 3 1 | 3 1 | 3 | | 0.260960 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.048122 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.055389 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.049591 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.031604 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.060196 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.029589 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032644 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.032681 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.037228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
|
||
Printed all single excitations greater than 0.197991
|
||
|
||
|
||
Printed all double excitations greater than 0.028280
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
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= 0.672843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3210155946 8.7352786827
|
||
2 0.5556346132 15.1195869388
|
||
3 0.6728426874 18.3089808809
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.699772524628129
|
||
@@ 4 2 -7.465153506100357
|
||
@@ 4 3 -7.347945431807874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0298 %
|
||
|
||
Double Excitation Contribution : 9.9702 %
|
||
|
||
||T1||/||T2|| : 3.0050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.945902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.189768
|
||
|
||
Printed all double excitations greater than 0.063151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9061 %
|
||
|
||
Double Excitation Contribution : 99.0939 %
|
||
|
||
||T1||/||T2|| : 0.0956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 3 1 | 3 | | -0.093082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.436299 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.370507 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.308943 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.370506 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.256963 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.232191 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.308943 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.232191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9156
|
||
|
||
Printed all single excitations greater than 0.019038
|
||
|
||
Printed all double excitations greater than 0.199092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3270 %
|
||
|
||
Double Excitation Contribution : 97.6730 %
|
||
|
||
||T1||/||T2|| : 0.1544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.044106 |
|
||
| 4 1 | 3 1 | 3 | | -0.145487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.529510 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.529831 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.320711 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.320714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8888
|
||
|
||
Printed all single excitations greater than 0.030509
|
||
|
||
Printed all double excitations greater than 0.197659
|
||
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= 0.672843
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321016 8.735279
|
||
2 0.555635 15.119587
|
||
3 0.672843 18.308981
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.347945431807874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0298 %
|
||
|
||
Double Excitation Contribution : 9.9702 %
|
||
|
||
||T1||/||T2|| : 3.0050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.945902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.189768
|
||
|
||
Printed all double excitations greater than 0.063151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9061 %
|
||
|
||
Double Excitation Contribution : 99.0939 %
|
||
|
||
||T1||/||T2|| : 0.0956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 3 1 | 3 | | -0.093082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.436299 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.370507 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.308943 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.370506 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.256963 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.232191 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.308943 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.232191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9156
|
||
|
||
Printed all single excitations greater than 0.019038
|
||
|
||
Printed all double excitations greater than 0.199092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3090 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3270 %
|
||
|
||
Double Excitation Contribution : 97.6730 %
|
||
|
||
||T1||/||T2|| : 0.1544
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.044106 |
|
||
| 4 1 | 3 1 | 3 | | -0.145487 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.529510 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.529831 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.320711 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.320714 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8888
|
||
|
||
Printed all single excitations greater than 0.030509
|
||
|
||
Printed all double excitations greater than 0.197659
|
||
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= 0.555635
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321016 8.735279
|
||
2 0.555635 15.119587
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.465153506100357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0298 %
|
||
|
||
Double Excitation Contribution : 9.9702 %
|
||
|
||
||T1||/||T2|| : 3.0050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.945902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.189768
|
||
|
||
Printed all double excitations greater than 0.063151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9061 %
|
||
|
||
Double Excitation Contribution : 99.0939 %
|
||
|
||
||T1||/||T2|| : 0.0956
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 3 1 | 3 | | -0.093082 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.436299 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.370507 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.308943 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.370506 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.256963 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.232191 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.308943 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.232191 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9156
|
||
|
||
Printed all single excitations greater than 0.019038
|
||
|
||
Printed all double excitations greater than 0.199092
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321016 8.735279
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.699772524628129
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7353 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0298 %
|
||
|
||
Double Excitation Contribution : 9.9702 %
|
||
|
||
||T1||/||T2|| : 3.0050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.945902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.125282 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.140816 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.132313 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.080371 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.151031 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.189768
|
||
|
||
Printed all double excitations greater than 0.063151
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
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= 0.653619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3209008743 8.7321569848
|
||
2 0.5491794561 14.9439331814
|
||
3 0.6536192870 17.7858855460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.699887244916657
|
||
@@ 4 2 -7.471608663106499
|
||
@@ 4 3 -7.367168832234453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4383 %
|
||
|
||
||T1||/||T2|| : 6.3255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.441407 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375180 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.324083 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375180 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.267584 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.249291 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.324083 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.249291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.5393 %
|
||
|
||
||T1||/||T2|| : 0.0680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.047568 |
|
||
| 4 1 | 3 1 | 3 | | -0.046835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.522363 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.375549 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.522363 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.375549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9123
|
||
|
||
|
||
Printed all single excitations greater than 0.013575
|
||
|
||
|
||
Printed all double excitations greater than 0.199539
|
||
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= 0.653619
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320901 8.732157
|
||
2 0.549179 14.943933
|
||
3 0.653619 17.785886
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.367168832234453
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4383 %
|
||
|
||
||T1||/||T2|| : 6.3255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.441407 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375180 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.324083 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375180 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.267584 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.249291 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.324083 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.249291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.7859 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4607 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.5393 %
|
||
|
||
||T1||/||T2|| : 0.0680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | -0.047568 |
|
||
| 4 1 | 3 1 | 3 | | -0.046835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.522363 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.375549 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.522363 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.375549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9123
|
||
|
||
|
||
Printed all single excitations greater than 0.013575
|
||
|
||
|
||
Printed all double excitations greater than 0.199539
|
||
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= 0.549179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320901 8.732157
|
||
2 0.549179 14.943933
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.471608663106498
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4383 %
|
||
|
||
||T1||/||T2|| : 6.3255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031230
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9439 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.441407 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.375180 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.324083 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.375180 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.267584 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.249291 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.324083 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.249291 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9393
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320901
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.320901 8.732157
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.699887244916657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7322 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5617 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4383 %
|
||
|
||
||T1||/||T2|| : 6.3255
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.984361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.064237 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.072425 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.067223 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041510 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.078401 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9954
|
||
|
||
|
||
Printed all single excitations greater than 0.197547
|
||
|
||
|
||
Printed all double excitations greater than 0.031230
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9847660850
|
||
Total MP2 energy: -8.0121803699
|
||
Total CC2 energy: -8.0123111551
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1343508 | 3.65587 | 29486.593 | 95.54 |
|
||
| ^1A1 | 2 | 0.2344239 | 6.37900 | 51450.094 | 96.37 |
|
||
| ^1A1 | 3 | 0.2496461 | 6.79321 | 54790.976 | 95.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1139080 | 3.09959 | 24999.918 | 99.48 |
|
||
| ^3A1 | 2 | 0.2080161 | 5.66041 | 45654.253 | 99.29 |
|
||
| ^3A1 | 3 | 0.2442169 | 6.64548 | 53599.411 | 99.06 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1703710 | 4.63603 | 37392.118 | 94.94 |
|
||
| ^1B1 | 2 | 0.2550367 | 6.93990 | 55974.083 | 95.29 |
|
||
| ^1B1 | 3 | 0.3344133 | 9.09985 | 73395.235 | 95.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1561617 | 4.24937 | 34273.523 | 99.35 |
|
||
| ^3B1 | 2 | 0.2495050 | 6.78938 | 54760.015 | 98.96 |
|
||
| ^3B1 | 3 | 0.3095126 | 8.42227 | 67930.165 | 99.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1703710 | 4.63603 | 37392.118 | 94.94 |
|
||
| ^1B2 | 2 | 0.2550367 | 6.93990 | 55974.083 | 95.29 |
|
||
| ^1B2 | 3 | 0.3344133 | 9.09985 | 73395.235 | 95.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1561617 | 4.24937 | 34273.523 | 99.35 |
|
||
| ^3B2 | 2 | 0.2495050 | 6.78938 | 54760.015 | 98.96 |
|
||
| ^3B2 | 3 | 0.3095126 | 8.42227 | 67930.165 | 99.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3290835 | 8.95482 | 72225.487 | 95.12 |
|
||
| ^1A2 | 2 | 0.6526721 | 17.76011 | 143244.978 | 0.09 |
|
||
| ^1A2 | 3 | 0.7377495 | 20.07519 | 161917.299 | 3.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3301047 | 8.98260 | 72449.596 | 99.14 |
|
||
| ^3A2 | 2 | 0.6523627 | 17.75169 | 143177.067 | 0.00 |
|
||
| ^3A2 | 3 | 0.7381139 | 20.08510 | 161997.268 | 1.84 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8779603509
|
||
2 ^1A1 -7.7778872762
|
||
3 ^1A1 -7.7626650971
|
||
1 ^3A1 -7.8984031464
|
||
2 ^3A1 -7.8042950702
|
||
3 ^3A1 -7.7680942650
|
||
1 ^1B1 -7.8419401280
|
||
2 ^1B1 -7.7572744636
|
||
3 ^1B1 -7.6778978575
|
||
1 ^3B1 -7.8561494937
|
||
2 ^3B1 -7.7628061651
|
||
3 ^3B1 -7.7027985470
|
||
1 ^1B2 -7.8419401280
|
||
2 ^1B2 -7.7572744636
|
||
3 ^1B2 -7.6778978575
|
||
1 ^3B2 -7.8561494937
|
||
2 ^3B2 -7.7628061651
|
||
3 ^3B2 -7.7027985470
|
||
1 ^1A2 -7.6832276177
|
||
2 ^1A2 -7.3596390064
|
||
3 ^1A2 -7.2745616510
|
||
1 ^3A2 -7.6822065027
|
||
2 ^3A2 -7.3599484315
|
||
3 ^3A2 -7.2741972847
|
||
|
||
|
||
Total SCF energy: -7.9847660850
|
||
Total RSTAR energy: -8.0123111551
|
||
Total CCSD energy: -8.0207881102
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1252663 | 3.40867 | 27492.774 | 89.82 |
|
||
| ^1A1 | 2 | 0.2262963 | 6.15784 | 49666.299 | 91.29 |
|
||
| ^1A1 | 3 | 0.2434285 | 6.62403 | 53426.382 | 91.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1109701 | 3.01965 | 24355.132 | 98.63 |
|
||
| ^3A1 | 2 | 0.2048976 | 5.57555 | 44969.829 | 98.32 |
|
||
| ^3A1 | 3 | 0.2390260 | 6.50423 | 52460.146 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1615009 | 4.39466 | 35445.348 | 89.49 |
|
||
| ^1B1 | 2 | 0.2479720 | 6.74766 | 54423.568 | 90.38 |
|
||
| ^1B1 | 3 | 0.3251970 | 8.84906 | 71372.499 | 90.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1498387 | 4.07732 | 32885.790 | 98.00 |
|
||
| ^3B1 | 2 | 0.2435598 | 6.62760 | 53455.205 | 97.67 |
|
||
| ^3B1 | 3 | 0.3033341 | 8.25414 | 66574.139 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1615009 | 4.39466 | 35445.348 | 89.49 |
|
||
| ^1B2 | 2 | 0.2479720 | 6.74766 | 54423.568 | 90.38 |
|
||
| ^1B2 | 3 | 0.3251970 | 8.84906 | 71372.499 | 90.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1498387 | 4.07732 | 32885.790 | 98.00 |
|
||
| ^3B2 | 2 | 0.2435598 | 6.62760 | 53455.205 | 97.67 |
|
||
| ^3B2 | 3 | 0.3033341 | 8.25414 | 66574.139 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3210156 | 8.73528 | 70454.778 | 90.03 |
|
||
| ^1A2 | 2 | 0.5556346 | 15.11959 | 121947.699 | 0.91 |
|
||
| ^1A2 | 3 | 0.6728427 | 18.30898 | 147671.897 | 2.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3209009 | 8.73216 | 70429.598 | 97.56 |
|
||
| ^3A2 | 2 | 0.5491794 | 14.94393 | 120530.956 | 0.00 |
|
||
| ^3A2 | 3 | 0.6536193 | 17.78589 | 143452.849 | 0.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8955218121
|
||
2 ^1A1 -7.7944917976
|
||
3 ^1A1 -7.7773596016
|
||
1 ^3A1 -7.9098179647
|
||
2 ^3A1 -7.8158904914
|
||
3 ^3A1 -7.7817620954
|
||
1 ^1B1 -7.8592872187
|
||
2 ^1B1 -7.7728160852
|
||
3 ^1B1 -7.6955910745
|
||
1 ^3B1 -7.8709494262
|
||
2 ^3B1 -7.7772282735
|
||
3 ^3B1 -7.7174540105
|
||
1 ^1B2 -7.8592872187
|
||
2 ^1B2 -7.7728160852
|
||
3 ^1B2 -7.6955910745
|
||
1 ^3B2 -7.8709494262
|
||
2 ^3B2 -7.7772282735
|
||
3 ^3B2 -7.7174540105
|
||
1 ^1A2 -7.6997725208
|
||
2 ^1A2 -7.4651535060
|
||
3 ^1A2 -7.3479454316
|
||
1 ^3A2 -7.6998872469
|
||
2 ^3A2 -7.4716086631
|
||
3 ^3A2 -7.3671688323
|
||
|
||
|
||
Total SCF energy: -7.9847660850
|
||
Total RSTAR energy: -8.0207881102
|
||
Total CC3 energy: -8.0207881193
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1252663 | 3.40867 | 27492.779 | 89.82 |
|
||
| ^1A1 | 2 | 0.2262963 | 6.15784 | 49666.300 | 91.29 |
|
||
| ^1A1 | 3 | 0.2434285 | 6.62403 | 53426.383 | 91.15 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1109701 | 3.01965 | 24355.130 | 98.63 |
|
||
| ^3A1 | 2 | 0.2048976 | 5.57555 | 44969.833 | 98.32 |
|
||
| ^3A1 | 3 | 0.2390260 | 6.50423 | 52460.148 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1615009 | 4.39466 | 35445.350 | 89.49 |
|
||
| ^1B1 | 2 | 0.2479720 | 6.74766 | 54423.569 | 90.38 |
|
||
| ^1B1 | 3 | 0.3251970 | 8.84906 | 71372.500 | 90.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1498387 | 4.07732 | 32885.792 | 98.00 |
|
||
| ^3B1 | 2 | 0.2435598 | 6.62760 | 53455.207 | 97.67 |
|
||
| ^3B1 | 3 | 0.3033341 | 8.25414 | 66574.142 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1615009 | 4.39466 | 35445.350 | 89.49 |
|
||
| ^1B2 | 2 | 0.2479720 | 6.74766 | 54423.569 | 90.38 |
|
||
| ^1B2 | 3 | 0.3251970 | 8.84906 | 71372.500 | 90.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1498387 | 4.07732 | 32885.792 | 98.00 |
|
||
| ^3B2 | 2 | 0.2435598 | 6.62760 | 53455.207 | 97.67 |
|
||
| ^3B2 | 3 | 0.3033341 | 8.25414 | 66574.142 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3210156 | 8.73528 | 70454.779 | 90.03 |
|
||
| ^1A2 | 2 | 0.5556346 | 15.11959 | 121947.701 | 0.91 |
|
||
| ^1A2 | 3 | 0.6728427 | 18.30898 | 147671.899 | 2.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3209009 | 8.73216 | 70429.600 | 97.56 |
|
||
| ^3A2 | 2 | 0.5491795 | 14.94393 | 120530.958 | 0.00 |
|
||
| ^3A2 | 3 | 0.6536193 | 17.78589 | 143452.851 | 0.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8955217987
|
||
2 ^1A1 -7.7944918057
|
||
3 ^1A1 -7.7773596047
|
||
1 ^3A1 -7.9098179800
|
||
2 ^3A1 -7.8158904820
|
||
3 ^3A1 -7.7817620951
|
||
1 ^1B1 -7.8592872222
|
||
2 ^1B1 -7.7728160890
|
||
3 ^1B1 -7.6955910793
|
||
1 ^3B1 -7.8709494255
|
||
2 ^3B1 -7.7772282729
|
||
3 ^3B1 -7.7174540072
|
||
1 ^1B2 -7.8592872222
|
||
2 ^1B2 -7.7728160890
|
||
3 ^1B2 -7.6955910793
|
||
1 ^3B2 -7.8709494255
|
||
2 ^3B2 -7.7772282729
|
||
3 ^3B2 -7.7174540072
|
||
1 ^1A2 -7.6997725246
|
||
2 ^1A2 -7.4651535061
|
||
3 ^1A2 -7.3479454318
|
||
1 ^3A2 -7.6998872449
|
||
2 ^3A2 -7.4716086631
|
||
3 ^3A2 -7.3671688322
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 278.477 44.991
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:54 2019
|
||
Host name : nazare072.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 39 seconds
|
||
Total wall time used in DALTON: 45.11 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:54 2019
|
||
Host name : nazare072.cluster
|