8408 lines
339 KiB
Plaintext
8408 lines
339 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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|
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----------------------------------------------------------------------------
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|
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NOTE:
|
||
|
||
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.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
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,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
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,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
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,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
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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|
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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)
|
||
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)
|
||
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)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
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)
|
||
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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Date and time (Linux) : Wed Oct 9 14:41:57 2019
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Host name : nazare078.cluster
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|
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* Work memory size : 6400000000 = 47.684 gigabytes.
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||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
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||
|
||
Who compiled | blondel-a
|
||
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
|
||
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
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
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||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
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||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVTZ
|
||
CO/Scan
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||
Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=6.0 Atoms=1
|
||
C 0.0000000 0.0000000000 0.000
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||
Charge=8.0 Atoms=1
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||
O 0.00000000 0.0000000000 2.200
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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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||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
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|
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The two title cards from your ".mol" input:
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------------------------------------------------------------------------
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1: CO/Scan
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2: Dalton Run w/o symmetry
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------------------------------------------------------------------------
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||
|
||
Atomic type no. 1
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||
--------------------
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||
Nuclear charge: 6.00000
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||
Number of symmetry independent centers: 1
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||
Number of basis sets to read; 2
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||
Basis set file used for this atomic type with Z = 6 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
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Atomic type no. 2
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--------------------
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Nuclear charge: 8.00000
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Number of symmetry independent centers: 1
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Number of basis sets to read; 2
|
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Basis set file used for this atomic type with Z = 8 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
||
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.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
|
||
8 : 0.00000000 0.00000000 0.94302840 Isotope 1
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||
6 : 0.00000000 0.00000000 -1.25697160 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ 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
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
C 12.000000
|
||
O 15.994915
|
||
|
||
Total mass: 27.994915 amu
|
||
Natural abundance: 98.663 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 14.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2569715964
|
||
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9430284036
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C z 3
|
||
2 O z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 C x 1
|
||
4 O x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 C y 2
|
||
6 O y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
C O
|
||
------ ------
|
||
C : 0.000000
|
||
O : 1.164190 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
between atoms 2 and 1, "O " and "C ".
|
||
|
||
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: O C 1.164190
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 9.292480 0.000000 1.000000 0.000000
|
||
IC 9.292480 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 54385.80 MHz ( 1.814115 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 21.818181818182 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 32 16 16 6
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 C s 1
|
||
2 C s 2
|
||
3 C s 3
|
||
4 C s 4
|
||
5 C pz 7
|
||
6 C pz 10
|
||
7 C pz 13
|
||
8 C dxx 14
|
||
9 C dyy 17
|
||
10 C dzz 19
|
||
11 C dxx 20
|
||
12 C dyy 23
|
||
13 C dzz 25
|
||
14 C fxxz 28
|
||
15 C fyyz 33
|
||
16 C fzzz 35
|
||
17 O s 36
|
||
18 O s 37
|
||
19 O s 38
|
||
20 O s 39
|
||
21 O pz 42
|
||
22 O pz 45
|
||
23 O pz 48
|
||
24 O dxx 49
|
||
25 O dyy 52
|
||
26 O dzz 54
|
||
27 O dxx 55
|
||
28 O dyy 58
|
||
29 O dzz 60
|
||
30 O fxxz 63
|
||
31 O fyyz 68
|
||
32 O fzzz 70
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
33 C px 5
|
||
34 C px 8
|
||
35 C px 11
|
||
36 C dxz 16
|
||
37 C dxz 22
|
||
38 C fxxx 26
|
||
39 C fxyy 29
|
||
40 C fxzz 31
|
||
41 O px 40
|
||
42 O px 43
|
||
43 O px 46
|
||
44 O dxz 51
|
||
45 O dxz 57
|
||
46 O fxxx 61
|
||
47 O fxyy 64
|
||
48 O fxzz 66
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
49 C py 6
|
||
50 C py 9
|
||
51 C py 12
|
||
52 C dyz 18
|
||
53 C dyz 24
|
||
54 C fxxy 27
|
||
55 C fyyy 32
|
||
56 C fyzz 34
|
||
57 O py 41
|
||
58 O py 44
|
||
59 O py 47
|
||
60 O dyz 53
|
||
61 O dyz 59
|
||
62 O fxxy 62
|
||
63 O fyyy 67
|
||
64 O fyzz 69
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
65 C dxy 15
|
||
66 C dxy 21
|
||
67 C fxyz 30
|
||
68 O dxy 50
|
||
69 O dxy 56
|
||
70 O fxyz 65
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.00239765 0.00609422 0.02032812
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
|
||
HERMIT - Megabytes written: 8.677
|
||
|
||
Time used in TWOINT is 0.64 seconds
|
||
Total CPU time used in HERMIT: 0.67 seconds
|
||
Total wall time used in HERMIT: 0.23 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 6 2 2 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-20.685368 -11.347762 -1.563026 -0.798391 -0.462576
|
||
-0.147776
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.710251 -0.312849
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.710251 -0.312849
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:41:57 2019
|
||
Host name : nazare078.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 14
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 70 | 32 16 16 6
|
||
@ Number of basis functions 70 | 32 16 16 6
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 7 | 5 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 14 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.22 seconds
|
||
WALL time used in FORMSUP is 0.04 seconds
|
||
@ 1 -112.506817840 2.24D+00 -1.13D+02 5 1 1 0
|
||
Virial theorem: -V/T = 2.005566
|
||
@ MULPOP C 0.44; O -0.44;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -112.760515382 4.78D-01 -2.54D-01 5 1 1 0
|
||
Virial theorem: -V/T = 2.001463
|
||
@ MULPOP C 0.07; O -0.07;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -112.772012779 1.66D-01 -1.15D-02 5 1 1 0
|
||
Virial theorem: -V/T = 2.001992
|
||
@ MULPOP C 0.14; O -0.14;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -112.773225924 1.04D-01 -1.21D-03 5 1 1 0
|
||
Virial theorem: -V/T = 2.004033
|
||
@ MULPOP C 0.08; O -0.08;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -112.773742799 1.23D-02 -5.17D-04 5 1 1 0
|
||
Virial theorem: -V/T = 2.003027
|
||
@ MULPOP C 0.10; O -0.10;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -112.773761124 4.18D-03 -1.83D-05 5 1 1 0
|
||
Virial theorem: -V/T = 2.003060
|
||
@ MULPOP C 0.10; O -0.10;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -112.773762442 6.35D-04 -1.32D-06 5 1 1 0
|
||
Virial theorem: -V/T = 2.003077
|
||
@ MULPOP C 0.10; O -0.10;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -112.773762494 1.21D-04 -5.21D-08 5 1 1 0
|
||
Virial theorem: -V/T = 2.003078
|
||
@ MULPOP C 0.10; O -0.10;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -112.773762496 1.05D-05 -1.57D-09 5 1 1 0
|
||
Virial theorem: -V/T = 2.003078
|
||
@ MULPOP C 0.10; O -0.10;
|
||
-----------------------------------------------------------------------------
|
||
@ 10 -112.773762496 1.36D-06 -1.48D-11 5 1 1 0
|
||
Virial theorem: -V/T = 2.003078
|
||
@ MULPOP C 0.10; O -0.10;
|
||
-----------------------------------------------------------------------------
|
||
@ 11 -112.773762496 3.31D-07 -1.42D-13 5 1 1 0
|
||
|
||
@ *** DIIS converged in 11 iterations !
|
||
@ Converged SCF energy, gradient: -112.773762495658 3.31D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 14
|
||
Orbital occupations : 5 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -20.66648183 -11.37567165 -1.49689675 -0.80074973 -0.55758914
|
||
0.26147665 0.31708581 0.64757258 0.78282362 0.81651480
|
||
1.03655965 1.22854791 1.43992447 1.76786680 2.33230416
|
||
2.64208833 2.78146077 3.10250253 3.24512434 3.39179237
|
||
4.08732839 4.69657861 5.25809026 5.88137329 6.74143808
|
||
|
||
2 B1 -0.62387634 0.12456315 0.42304893 0.78784774 1.04248583
|
||
1.85853893 2.20175802 2.91044212 3.22881327 3.34135028
|
||
3.81722410 4.16547787 5.51795309 6.68256912 7.01028973
|
||
7.57053001
|
||
|
||
3 B2 -0.62387634 0.12456315 0.42304893 0.78784774 1.04248583
|
||
1.85853893 2.20175802 2.91044212 3.22881327 3.34135028
|
||
3.81722410 4.16547787 5.51795309 6.68256912 7.01028973
|
||
7.57053001
|
||
|
||
4 A2 0.81651480 1.76786680 3.10250253 3.24512434 5.88137329
|
||
6.74143808
|
||
|
||
E(LUMO) : 0.12456315 au (symmetry 2)
|
||
- E(HOMO) : -0.55758914 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.68215229 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.391 0.080
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -112.773762495658
|
||
@ Nuclear repulsion: 21.818181818182
|
||
@ Electronic energy: -134.591944313839
|
||
|
||
@ Final gradient norm: 0.000000331008
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:41:57 2019
|
||
Host name : nazare078.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 C :s 0.0011 0.9977 -0.0280 -0.0110 0.0125 0.0885 -0.0033
|
||
2 C :s 0.0040 -0.0070 0.3665 0.5653 0.6367 0.1912 0.3693
|
||
3 C :s -0.0003 0.0044 -0.0007 0.0161 -0.0073 -0.4046 0.8050
|
||
4 C :s 0.0004 -0.0023 -0.0996 -0.1528 0.2066 3.6071 -2.5896
|
||
5 C :pz 0.0007 0.0087 0.3275 0.1785 -0.7152 0.1111 -0.1574
|
||
6 C :pz 0.0026 -0.0054 -0.0611 -0.0199 0.0760 0.3757 -0.3100
|
||
7 C :pz 0.0009 -0.0027 -0.1000 -0.0884 0.1394 1.7305 1.3609
|
||
8 C :dxx -0.0002 0.0004 -0.0060 -0.0012 0.0053 -0.0437 0.1066
|
||
9 C :dyy -0.0002 0.0004 -0.0060 -0.0012 0.0053 -0.0437 0.1066
|
||
10 C :dzz 0.0003 0.0017 0.0166 0.0109 -0.0127 -0.0467 0.0694
|
||
11 C :dxx -0.0001 0.0016 -0.0095 0.0041 0.0026 -0.3518 0.5935
|
||
12 C :dyy -0.0001 0.0016 -0.0095 0.0041 0.0026 -0.3518 0.5935
|
||
13 C :dzz 0.0007 0.0020 0.0131 0.0149 -0.0119 -0.1240 0.6917
|
||
14 C :fxxz -0.0001 0.0001 -0.0011 -0.0019 -0.0007 -0.0078 0.0244
|
||
15 C :fyyz -0.0001 0.0001 -0.0011 -0.0019 -0.0007 -0.0078 0.0244
|
||
16 C :fzzz -0.0000 0.0004 0.0044 0.0014 -0.0026 0.0164 0.0250
|
||
17 O :s 0.9949 -0.0005 -0.0147 -0.0059 0.0019 0.0013 0.0088
|
||
18 O :s -0.0171 0.0002 0.8017 -0.4776 -0.0394 -0.2764 -0.0652
|
||
19 O :s 0.0063 -0.0001 -0.0035 -0.0080 0.0024 0.1891 0.0675
|
||
20 O :s -0.0039 0.0001 -0.1025 -0.1154 0.0001 -3.1840 -1.3060
|
||
21 O :pz -0.0048 -0.0026 -0.2340 -0.7250 0.4183 -0.0262 0.1246
|
||
22 O :pz 0.0054 0.0041 0.0434 0.0585 -0.0375 0.1423 -0.0652
|
||
23 O :pz 0.0030 0.0010 0.0654 0.0717 -0.0072 0.7476 0.4126
|
||
24 O :dxx 0.0012 -0.0000 -0.0013 -0.0035 0.0017 0.0179 0.0057
|
||
25 O :dyy 0.0012 -0.0000 -0.0013 -0.0035 0.0017 0.0179 0.0057
|
||
26 O :dzz 0.0014 0.0001 0.0066 0.0057 -0.0040 0.0176 0.0050
|
||
27 O :dxx 0.0027 -0.0001 -0.0039 -0.0091 0.0061 0.1751 0.0487
|
||
28 O :dyy 0.0027 -0.0001 -0.0039 -0.0091 0.0061 0.1751 0.0487
|
||
29 O :dzz 0.0020 -0.0010 0.0070 0.0063 -0.0049 0.0771 0.0837
|
||
|
||
Orbital 8 9 10 11 12 13 14
|
||
1 C :s -0.2292 -0.0638 -0.0000 -0.1673 -0.5001 -0.0313 0.0000
|
||
2 C :s -0.9327 0.0630 -0.0000 -0.6118 -2.8599 -0.3264 0.0000
|
||
3 C :s -0.4988 0.2187 0.0000 -0.3985 1.6337 -0.2091 -0.0000
|
||
4 C :s 1.0972 -1.3474 -0.0000 -2.7070 -2.3356 -0.0937 0.0000
|
||
5 C :pz 0.0144 0.5338 -0.0000 -0.0009 0.0760 -1.5946 -0.0000
|
||
6 C :pz -1.3456 0.3893 0.0000 -0.9762 0.7621 0.5061 0.0000
|
||
7 C :pz 0.2465 -1.2677 0.0000 -2.0627 0.2306 -0.4040 0.0000
|
||
8 C :dxx -0.0421 0.0382 -0.0150 -0.0360 0.2055 -0.0501 0.0114
|
||
9 C :dyy -0.0421 0.0382 0.0150 -0.0360 0.2055 -0.0501 -0.0114
|
||
10 C :dzz -0.0728 -0.0093 0.0000 -0.0668 0.2468 0.0327 0.0000
|
||
11 C :dxx -0.3010 0.3970 0.4936 -0.1995 1.3717 0.2014 -0.1951
|
||
12 C :dyy -0.3010 0.3970 -0.4936 -0.1995 1.3717 0.2014 0.1951
|
||
13 C :dzz -0.5711 -0.4604 0.0000 -0.4851 1.5595 -1.2455 -0.0000
|
||
14 C :fxxz 0.0570 -0.0235 0.0091 0.0426 -0.0177 -0.0778 0.0609
|
||
15 C :fyyz 0.0570 -0.0235 -0.0091 0.0426 -0.0177 -0.0778 -0.0609
|
||
16 C :fzzz 0.0545 -0.0863 -0.0000 -0.0031 0.0123 -0.1109 0.0000
|
||
17 O :s -0.0285 0.0348 -0.0000 -0.1854 -0.0343 0.1748 0.0000
|
||
18 O :s 0.1328 -0.1535 -0.0000 -1.0020 -0.0779 0.8207 0.0000
|
||
19 O :s 0.3194 0.0170 0.0000 -1.1799 -0.0230 0.3286 0.0000
|
||
20 O :s 0.0768 1.2980 0.0000 10.1884 -1.4443 0.6435 -0.0000
|
||
21 O :pz 0.1818 0.6357 -0.0000 -0.0592 -0.2469 -0.3970 -0.0000
|
||
22 O :pz 0.5576 -0.3420 0.0000 0.0926 0.2837 -1.2725 0.0000
|
||
23 O :pz -2.1494 -0.1797 -0.0000 -2.3331 1.0941 0.4208 0.0000
|
||
24 O :dxx 0.0429 -0.0054 0.0042 -0.0952 0.0033 0.0218 -0.0056
|
||
25 O :dyy 0.0429 -0.0054 -0.0042 -0.0952 0.0033 0.0218 0.0056
|
||
26 O :dzz 0.0128 0.0108 0.0000 -0.1115 -0.0020 0.0197 -0.0000
|
||
27 O :dxx 0.2192 -0.0135 0.0415 -0.9202 0.0158 0.3096 0.4983
|
||
28 O :dyy 0.2192 -0.0135 -0.0415 -0.9202 0.0158 0.3096 -0.4983
|
||
29 O :dzz 0.2963 0.1328 -0.0000 -0.9348 -0.1519 0.2045 0.0000
|
||
30 O :fxxz -0.0383 0.0087 0.0008 -0.0088 -0.0204 0.0462 -0.0019
|
||
31 O :fyyz -0.0383 0.0087 -0.0008 -0.0088 -0.0204 0.0462 0.0019
|
||
32 O :fzzz -0.0494 0.0074 -0.0000 -0.0155 -0.0036 0.0623 -0.0000
|
||
|
||
Orbital 15
|
||
1 C :s 0.4061
|
||
2 C :s 1.7442
|
||
3 C :s 1.1236
|
||
4 C :s -0.1710
|
||
5 C :pz -1.7552
|
||
6 C :pz 5.5328
|
||
7 C :pz 1.1966
|
||
8 C :dxx 0.1577
|
||
9 C :dyy 0.1577
|
||
10 C :dzz 0.1952
|
||
11 C :dxx 0.3604
|
||
12 C :dyy 0.3604
|
||
13 C :dzz 1.4401
|
||
14 C :fxxz -0.1790
|
||
15 C :fyyz -0.1790
|
||
16 C :fzzz -0.1108
|
||
17 O :s 0.1458
|
||
18 O :s 0.7747
|
||
19 O :s -0.2475
|
||
20 O :s -5.3107
|
||
21 O :pz 0.9093
|
||
22 O :pz -0.2407
|
||
23 O :pz 2.4851
|
||
24 O :dxx -0.0322
|
||
25 O :dyy -0.0322
|
||
26 O :dzz -0.0220
|
||
27 O :dxx 0.0743
|
||
28 O :dyy 0.0743
|
||
29 O :dzz -0.9880
|
||
30 O :fxxz 0.0480
|
||
31 O :fyyz 0.0480
|
||
32 O :fzzz 0.1150
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :px -0.4375 -0.7116 0.2495 0.2967 0.1296 4.5614 -0.6627
|
||
2 C :px 0.0328 0.1829 1.6486 -0.2216 -0.0936 -6.9139 1.9388
|
||
3 C :px 0.0621 -0.5733 -1.3773 -0.9345 0.4221 -0.5323 0.3932
|
||
4 C :dxz -0.0270 0.0146 0.0129 -0.0003 -0.0159 0.0176 -0.1673
|
||
5 C :dxz -0.0426 -0.0003 -0.0132 -0.3633 1.3732 0.0177 1.0923
|
||
6 C :fxxx -0.0002 -0.0162 -0.1102 0.0183 0.0095 0.4772 -0.0913
|
||
7 C :fxyy -0.0002 -0.0162 -0.1102 0.0183 0.0095 0.4772 -0.0913
|
||
8 C :fxzz -0.0084 -0.0135 -0.1148 -0.0246 0.0600 0.5246 -0.0840
|
||
9 O :px -0.7979 0.5308 -0.0638 -0.2689 -0.1260 0.1012 -0.1173
|
||
10 O :px 0.0045 -0.1060 0.0583 -1.2938 -0.5975 0.0472 0.1035
|
||
11 O :px 0.0072 0.3250 -0.0348 1.9787 -0.5883 -0.1241 -1.0138
|
||
12 O :dxz 0.0104 0.0066 -0.0112 0.0204 -0.0304 0.0020 -0.0022
|
||
13 O :dxz 0.0299 0.0039 -0.0398 -0.0755 0.0741 0.1630 1.3381
|
||
14 O :fxxx -0.0002 0.0086 -0.0059 0.0883 0.0390 -0.0008 -0.0131
|
||
15 O :fxyy -0.0002 0.0086 -0.0059 0.0883 0.0390 -0.0008 -0.0131
|
||
16 O :fxzz -0.0048 0.0084 0.0004 0.0981 0.0221 0.0038 -0.0332
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :px 0.0000 -0.1150 -0.1446 -0.8727
|
||
2 C :px 0.0000 0.6084 0.4550 6.1520
|
||
3 C :px 0.0000 0.0698 0.4048 -0.5017
|
||
4 C :dxz -0.0000 0.8277 -0.5972 -0.1469
|
||
5 C :dxz 0.0000 -0.4677 0.8341 -0.1183
|
||
6 C :fxxx -0.2033 -0.0959 -0.1515 -0.8915
|
||
7 C :fxyy 0.6099 -0.0959 -0.1515 -0.8915
|
||
8 C :fxzz -0.0000 -0.0573 0.5500 -1.0470
|
||
9 O :px -0.0000 -2.6746 -1.9779 0.0030
|
||
10 O :px 0.0000 4.1336 2.7121 0.2371
|
||
11 O :px -0.0000 0.3330 -0.3438 0.0763
|
||
12 O :dxz 0.0000 -0.0337 -0.0107 0.0480
|
||
13 O :dxz -0.0000 0.2610 0.4122 -0.3243
|
||
14 O :fxxx -0.0087 -0.2985 -0.1900 -0.0128
|
||
15 O :fxyy 0.0260 -0.2985 -0.1900 -0.0128
|
||
16 O :fxzz -0.0000 -0.2409 -0.3250 -0.0310
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 C :py -0.4375 -0.7116 0.2495 0.2967 0.1296 4.5614 -0.6627
|
||
2 C :py 0.0328 0.1829 1.6486 -0.2216 -0.0936 -6.9139 1.9388
|
||
3 C :py 0.0621 -0.5733 -1.3773 -0.9345 0.4221 -0.5323 0.3932
|
||
4 C :dyz -0.0270 0.0146 0.0129 -0.0003 -0.0159 0.0176 -0.1673
|
||
5 C :dyz -0.0426 -0.0003 -0.0132 -0.3633 1.3732 0.0177 1.0923
|
||
6 C :fxxy -0.0002 -0.0162 -0.1102 0.0183 0.0095 0.4772 -0.0913
|
||
7 C :fyyy -0.0002 -0.0162 -0.1102 0.0183 0.0095 0.4772 -0.0913
|
||
8 C :fyzz -0.0084 -0.0135 -0.1148 -0.0246 0.0600 0.5246 -0.0840
|
||
9 O :py -0.7979 0.5308 -0.0638 -0.2689 -0.1260 0.1012 -0.1173
|
||
10 O :py 0.0045 -0.1060 0.0583 -1.2938 -0.5975 0.0472 0.1035
|
||
11 O :py 0.0072 0.3250 -0.0348 1.9787 -0.5883 -0.1241 -1.0138
|
||
12 O :dyz 0.0104 0.0066 -0.0112 0.0204 -0.0304 0.0020 -0.0022
|
||
13 O :dyz 0.0299 0.0039 -0.0398 -0.0755 0.0741 0.1630 1.3381
|
||
14 O :fxxy -0.0002 0.0086 -0.0059 0.0883 0.0390 -0.0008 -0.0131
|
||
15 O :fyyy -0.0002 0.0086 -0.0059 0.0883 0.0390 -0.0008 -0.0131
|
||
16 O :fyzz -0.0048 0.0084 0.0004 0.0981 0.0221 0.0038 -0.0332
|
||
|
||
Orbital 8 9 10 11
|
||
1 C :py 0.0000 -0.1150 -0.1446 -0.8727
|
||
2 C :py 0.0000 0.6084 0.4550 6.1520
|
||
3 C :py 0.0000 0.0698 0.4048 -0.5017
|
||
4 C :dyz -0.0000 0.8277 -0.5972 -0.1469
|
||
5 C :dyz 0.0000 -0.4677 0.8341 -0.1183
|
||
6 C :fxxy 0.6099 -0.0959 -0.1515 -0.8915
|
||
7 C :fyyy -0.2033 -0.0959 -0.1515 -0.8915
|
||
8 C :fyzz -0.0000 -0.0573 0.5500 -1.0470
|
||
9 O :py -0.0000 -2.6746 -1.9779 0.0030
|
||
10 O :py 0.0000 4.1336 2.7121 0.2371
|
||
11 O :py -0.0000 0.3330 -0.3438 0.0763
|
||
12 O :dyz 0.0000 -0.0337 -0.0107 0.0480
|
||
13 O :dyz -0.0000 0.2610 0.4122 -0.3243
|
||
14 O :fxxy 0.0260 -0.2985 -0.1900 -0.0128
|
||
15 O :fyyy -0.0087 -0.2985 -0.1900 -0.0128
|
||
16 O :fyzz -0.0000 -0.2409 -0.3250 -0.0310
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6
|
||
1 C :dxy -0.0299 0.0227 0.4736 1.0753 0.1376 -0.0060
|
||
2 C :dxy 0.9871 -0.3902 -0.1320 -0.6126 0.0713 -0.1438
|
||
3 C :fxyz 0.0182 0.1218 0.9234 -0.4532 0.3910 -0.1678
|
||
4 O :dxy 0.0083 -0.0111 0.0117 0.0061 -0.2125 -1.1561
|
||
5 O :dxy 0.0830 0.9966 -0.4308 0.2247 -0.0615 0.6818
|
||
6 O :fxyz 0.0015 -0.0038 -0.0922 -0.0238 1.0303 -0.2326
|
||
|
||
Total CPU time used in SIRIUS : 0.44 seconds
|
||
Total wall time used in SIRIUS : 0.09 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 14:41:57 2019
|
||
Host name : nazare078.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 165
|
||
Number of t2 amplitudes : 27297
|
||
Total number of amplitudes in ccsd : 27462
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -113.1651656759643174
|
||
Iter. 1: Coupled cluster CC2 energy : -113.1644687948229375
|
||
Iter. 2: Coupled cluster CC2 energy : -113.1723111483143072
|
||
Iter. 3: Coupled cluster CC2 energy : -113.1752224884901068
|
||
Iter. 4: Coupled cluster CC2 energy : -113.1749809798179314
|
||
Iter. 5: Coupled cluster CC2 energy : -113.1749363570270503
|
||
Iter. 6: Coupled cluster CC2 energy : -113.1749496210479862
|
||
Iter. 7: Coupled cluster CC2 energy : -113.1749497584607695
|
||
Iter. 8: Coupled cluster CC2 energy : -113.1749492071241860
|
||
Iter. 9: Coupled cluster CC2 energy : -113.1749491914288086
|
||
Iter. 10: Coupled cluster CC2 energy : -113.1749491935066914
|
||
|
||
CC2 energy converged to within 0.10D-07 is -113.174949193507
|
||
Final 2-norm of the CC vector function: 8.35946984D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7737624957
|
||
|
||
Total MP2 energy: -113.1651656760
|
||
|
||
Total CC2 energy: -113.1749491935
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 27462
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.136
|
||
Start vector guessed from diagonal
|
||
... selected element no.151
|
||
Start vector guessed from diagonal
|
||
... selected element no.109
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3711512739 10.0995399135
|
||
2 0.4787450873 13.0273165080
|
||
3 0.5357752921 14.5791873241
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.803797919630568
|
||
@@ 1 2 -112.696204106249027
|
||
@@ 1 3 -112.639173901385945
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3340 %
|
||
|
||
Double Excitation Contribution : 3.6660 %
|
||
|
||
||T1||/||T2|| : 5.1262
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | -0.672855 |
|
||
| 3 3 | 1 1 | 151 | | 0.672855 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.070596 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.070596 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.196300
|
||
|
||
Printed all double excitations greater than 0.038294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0273 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.3595 %
|
||
|
||
Double Excitation Contribution : 5.6405 %
|
||
|
||
||T1||/||T2|| : 4.0901
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.528306 |
|
||
| 2 2 | 1 1 | 136 | | 0.548217 |
|
||
| 3 3 | 1 1 | 151 | | 0.548217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.068440 |
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.112670 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.068440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9499
|
||
|
||
Printed all single excitations greater than 0.194278
|
||
|
||
Printed all double excitations greater than 0.047499
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.5792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3325 %
|
||
|
||
Double Excitation Contribution : 4.6675 %
|
||
|
||
||T1||/||T2|| : 4.5194
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.775119 |
|
||
| 1 1 | 2 5 | 110 | | 0.296604 |
|
||
| 2 2 | 1 1 | 136 | | -0.335661 |
|
||
| 3 3 | 1 1 | 151 | | -0.335661 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.051044 |
|
||
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.051044 |
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.043896 |
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.072207 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.043896 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.195277
|
||
|
||
Printed all double excitations greater than 0.043209
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54759
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.136
|
||
Start vector guessed from diagonal
|
||
... selected element no.151
|
||
Start vector guessed from diagonal
|
||
... selected element no.109
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3008127792 8.1855321109
|
||
2 0.3319865629 9.0338139165
|
||
3 0.4836393598 13.1604964381
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.874136414275739
|
||
@@ 1 2 -112.842962630573567
|
||
@@ 1 3 -112.691309833725327
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.1855 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0357 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4863 % / 0.4780 %
|
||
|
||
||T1||/||T2|| : 10.1343
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | 0.672856 |
|
||
| 3 3 | 1 1 | 151 | | 0.672856 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.046878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9527
|
||
|
||
|
||
Printed all single excitations greater than 0.199033
|
||
|
||
|
||
Printed all double excitations greater than 0.019639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8984 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2348 % / 0.8668 %
|
||
|
||
||T1||/||T2|| : 9.4750
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | 0.676750 |
|
||
| 3 3 | 1 1 | 151 | | -0.676750 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.055168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7269 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3915 % / 0.8816 %
|
||
|
||
||T1||/||T2|| : 8.8060
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.963371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.023130 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.024014 |
|
||
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.028609 |
|
||
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023752 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024163 |
|
||
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.028609 |
|
||
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023752 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024163 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198723
|
||
|
||
|
||
Printed all double excitations greater than 0.022567
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24408
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 76
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3098507482 8.4314677558
|
||
2 0.5046245875 13.7315335323
|
||
3 0.5903035295 16.0629761410
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.865098445350469
|
||
@@ 2 2 -112.670324606003817
|
||
@@ 2 3 -112.584645664032422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9271 %
|
||
|
||
Double Excitation Contribution : 4.0729 %
|
||
|
||
||T1||/||T2|| : 4.8531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.935530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.080652 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.066126 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.047229 |
|
||
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.043683 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.195885
|
||
|
||
Printed all double excitations greater than 0.040363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4510 %
|
||
|
||
Double Excitation Contribution : 7.5490 %
|
||
|
||
||T1||/||T2|| : 3.4995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 46 | | 0.914359 |
|
||
| 2 1 | 1 5 | 61 | | 0.200699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.092945 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.081487 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.088692 |
|
||
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.113374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.192303
|
||
|
||
Printed all double excitations greater than 0.054951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3360 %
|
||
|
||
Double Excitation Contribution : 4.6640 %
|
||
|
||
||T1||/||T2|| : 4.5212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | 0.957402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.102971 |
|
||
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.062661 |
|
||
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.083619 |
|
||
| 4 1 3 1 | 6 8 1 5 | 108 116 | 12528 | 0.051394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.195280
|
||
|
||
Printed all double excitations greater than 0.043192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 48708
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 76
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2295278006 6.2457691690
|
||
2 0.4412456419 12.0069046920
|
||
3 0.5711808832 15.5426224656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.945421392906653
|
||
@@ 2 2 -112.733703551631663
|
||
@@ 2 3 -112.603768310327709
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2099 % / 0.5532 %
|
||
|
||
||T1||/||T2|| : 11.4031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.955907 |
|
||
| 2 1 | 2 5 | 62 | | -0.256273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.017482 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023323 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.020601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.199235
|
||
|
||
|
||
Printed all double excitations greater than 0.017472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5804 % / 1.4299 %
|
||
|
||
||T1||/||T2|| : 6.9816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 46 | | 0.950303 |
|
||
| 2 1 | 2 4 | 47 | | -0.244145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042838 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.039948 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.046316 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.034861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.197979
|
||
|
||
|
||
Printed all double excitations greater than 0.028357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4172 % / 0.9894 %
|
||
|
||
||T1||/||T2|| : 8.3722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | 0.950215 |
|
||
| 2 1 | 2 5 | 62 | | 0.233823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.045002 |
|
||
| 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.026465 |
|
||
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.034377 |
|
||
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.040247 |
|
||
| 4 1 3 1 | 6 8 1 5 | 108 116 | (-) 12528 | -0.024949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198588
|
||
|
||
|
||
Printed all double excitations greater than 0.023720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24408
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3098507482 8.4314677558
|
||
2 0.5046245875 13.7315335323
|
||
3 0.5903035295 16.0629761410
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.865098445350469
|
||
@@ 3 2 -112.670324606003817
|
||
@@ 3 3 -112.584645664032422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9271 %
|
||
|
||
Double Excitation Contribution : 4.0729 %
|
||
|
||
||T1||/||T2|| : 4.8531
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.935530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.066126 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.080652 |
|
||
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.043683 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.047229 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.195885
|
||
|
||
Printed all double excitations greater than 0.040363
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7315 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4510 %
|
||
|
||
Double Excitation Contribution : 7.5490 %
|
||
|
||
||T1||/||T2|| : 3.4995
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 46 | | 0.914359 |
|
||
| 3 1 | 1 5 | 61 | | 0.200699 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.081487 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.092945 |
|
||
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.113374 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.088692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9552
|
||
|
||
Printed all single excitations greater than 0.192303
|
||
|
||
Printed all double excitations greater than 0.054951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3360 %
|
||
|
||
Double Excitation Contribution : 4.6640 %
|
||
|
||
||T1||/||T2|| : 4.5212
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | 0.957402 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.083619 |
|
||
| 3 1 1 1 | 3 18 1 5 | 3 126 | 13503 | 0.051394 |
|
||
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.102971 |
|
||
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.062661 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9699
|
||
|
||
Printed all single excitations greater than 0.195280
|
||
|
||
Printed all double excitations greater than 0.043192
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 48708
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 61
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2295278006 6.2457691690
|
||
2 0.4412456419 12.0069046920
|
||
3 0.5711808832 15.5426224656
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.945421392906653
|
||
@@ 3 2 -112.733703551631663
|
||
@@ 3 3 -112.603768310327723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2458 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2099 % / 0.5532 %
|
||
|
||
||T1||/||T2|| : 11.4031
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.955907 |
|
||
| 3 1 | 2 5 | 62 | | -0.256273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023323 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.017482 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.020601 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
|
||
Printed all single excitations greater than 0.199235
|
||
|
||
|
||
Printed all double excitations greater than 0.017472
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9897 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5804 % / 1.4299 %
|
||
|
||
||T1||/||T2|| : 6.9816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 46 | | 0.950303 |
|
||
| 3 1 | 2 4 | 47 | | -0.244145 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.046316 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042838 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.034861 |
|
||
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.039948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.197979
|
||
|
||
|
||
Printed all double excitations greater than 0.028357
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5934 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4172 % / 0.9894 %
|
||
|
||
||T1||/||T2|| : 8.3722
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | 0.950215 |
|
||
| 3 1 | 2 5 | 62 | | 0.233823 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.040247 |
|
||
| 3 1 1 1 | 3 18 1 5 | 3 126 | (-) 13503 | -0.024949 |
|
||
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.045002 |
|
||
| 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.026465 |
|
||
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.034377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.198588
|
||
|
||
|
||
Printed all double excitations greater than 0.023720
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21624
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3593093112 9.7773037183
|
||
2 0.3711509378 10.0995307677
|
||
3 0.7078909434 19.2626924398
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.815639882267632
|
||
@@ 4 2 -112.803798255729518
|
||
@@ 4 3 -112.467058250099740
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9227 %
|
||
|
||
Double Excitation Contribution : 4.0773 %
|
||
|
||
||T1||/||T2|| : 4.8503
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.669737 |
|
||
| 3 2 | 1 1 | 31 | | 0.669745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.062780 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.062779 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.062779 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.062780 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
Printed all single excitations greater than 0.195880
|
||
|
||
Printed all double excitations greater than 0.040385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.0995 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2110 %
|
||
|
||
Double Excitation Contribution : 4.7890 %
|
||
|
||
||T1||/||T2|| : 4.4588
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.668926 |
|
||
| 3 2 | 1 1 | 31 | | 0.668918 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.067117 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.067118 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.073246 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.073245 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
Printed all single excitations greater than 0.195152
|
||
|
||
Printed all double excitations greater than 0.043767
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2627 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.7777 %
|
||
|
||
Double Excitation Contribution : 6.2223 %
|
||
|
||
||T1||/||T2|| : 3.8822
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.664296 |
|
||
| 3 2 | 2 1 | 32 | | 0.664231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.086928 |
|
||
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.086920 |
|
||
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.083142 |
|
||
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.083149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9547
|
||
|
||
Printed all single excitations greater than 0.193678
|
||
|
||
Printed all double excitations greater than 0.049889
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 43188
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
Start vector guessed from diagonal
|
||
... selected element no. 32
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3319849290 9.0337694551
|
||
2 0.3579714393 9.7408983707
|
||
3 0.7050250647 19.1847079126
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.842964264499969
|
||
@@ 4 2 -112.816977754218797
|
||
@@ 4 3 -112.469924128829689
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0338 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2348 % / 0.8669 %
|
||
|
||
||T1||/||T2|| : 9.4747
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.676758 |
|
||
| 3 2 | 1 1 | 31 | | 0.676739 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.026050 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.026054 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.029120 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.029115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9587
|
||
|
||
|
||
Printed all single excitations greater than 0.198895
|
||
|
||
|
||
Printed all double excitations greater than 0.020992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.7409 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6329 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2668 % / 1.1002 %
|
||
|
||
||T1||/||T2|| : 8.4941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.679269 |
|
||
| 3 2 | 1 1 | 31 | | 0.679285 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.028682 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.028685 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.034886 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.034881 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9628
|
||
|
||
|
||
Printed all single excitations greater than 0.198628
|
||
|
||
|
||
Printed all double excitations greater than 0.023384
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1847 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0978 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4726 % / 1.4296 %
|
||
|
||
||T1||/||T2|| : 7.1812
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.678262 |
|
||
| 3 2 | 2 1 | 32 | | 0.678214 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.028434 |
|
||
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.041990 |
|
||
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.041986 |
|
||
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.040022 |
|
||
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.028437 |
|
||
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.040026 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
|
||
Printed all single excitations greater than 0.198089
|
||
|
||
|
||
Printed all double excitations greater than 0.027584
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 165
|
||
Number of t2 amplitudes : 27297
|
||
Total number of amplitudes in ccsd : 27462
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.1749491935066914
|
||
Iter. 1: Coupled cluster CCSD energy : -113.1546643621429524
|
||
Iter. 2: Coupled cluster CCSD energy : -113.1640321419584154
|
||
Iter. 3: Coupled cluster CCSD energy : -113.1666139915240024
|
||
Iter. 4: Coupled cluster CCSD energy : -113.1667155728142689
|
||
Iter. 5: Coupled cluster CCSD energy : -113.1667476986041549
|
||
Iter. 6: Coupled cluster CCSD energy : -113.1667200829056128
|
||
Iter. 7: Coupled cluster CCSD energy : -113.1667117650833063
|
||
Iter. 8: Coupled cluster CCSD energy : -113.1667100770270622
|
||
Iter. 9: Coupled cluster CCSD energy : -113.1667092950893334
|
||
Iter. 10: Coupled cluster CCSD energy : -113.1667092995260617
|
||
|
||
CCSD energy converged to within 0.10D-07 is -113.166709299526
|
||
Final 2-norm of the CC vector function: 2.10022823D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7737624957
|
||
|
||
Total RSTAR energy: -113.1749491935
|
||
|
||
Total CCSD energy: -113.1667092995
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 27462
|
||
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 0.3517106502 9.5705336338
|
||
2 0.4880863145 13.2815042308
|
||
3 0.5419986187 14.7485326550
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.814998649307071
|
||
@@ 1 2 -112.678622985052556
|
||
@@ 1 3 -112.624710680816207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.1687 %
|
||
|
||
Double Excitation Contribution : 5.8313 %
|
||
|
||
||T1||/||T2|| : 4.0186
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | -0.663361 |
|
||
| 3 3 | 1 1 | 151 | | 0.663361 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.091600 |
|
||
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.053918 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.091600 |
|
||
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.053918 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9501
|
||
|
||
Printed all single excitations greater than 0.194081
|
||
|
||
Printed all double excitations greater than 0.048296
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2874 %
|
||
|
||
Double Excitation Contribution : 6.7126 %
|
||
|
||
||T1||/||T2|| : 3.7279
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.600835 |
|
||
| 2 2 | 1 1 | 136 | | 0.505569 |
|
||
| 3 3 | 1 1 | 151 | | 0.505569 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.052399 |
|
||
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.052399 |
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.070116 |
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.076888 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.070116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9452
|
||
|
||
Printed all single excitations greater than 0.193171
|
||
|
||
Printed all double excitations greater than 0.051817
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.7485 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.4906 %
|
||
|
||
Double Excitation Contribution : 6.5094 %
|
||
|
||
||T1||/||T2|| : 3.7898
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.678481 |
|
||
| 1 1 | 2 5 | 110 | | 0.360274 |
|
||
| 2 2 | 1 1 | 136 | | -0.386092 |
|
||
| 3 3 | 1 1 | 151 | | -0.386092 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.057270 |
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.061652 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.057270 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9480
|
||
|
||
Printed all single excitations greater than 0.193381
|
||
|
||
Printed all double excitations greater than 0.051027
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54759
|
||
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 0.2855908502 7.7713223527
|
||
2 0.3184427335 8.6652675696
|
||
3 0.4854372082 13.2094183833
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.881118449287698
|
||
@@ 1 2 -112.848266566045183
|
||
@@ 1 3 -112.681272091282025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9412 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4703 % / 0.5885 %
|
||
|
||
||T1||/||T2|| : 9.6669
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | 0.671713 |
|
||
| 3 3 | 1 1 | 151 | | 0.671713 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.046092 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9511
|
||
|
||
|
||
Printed all single excitations greater than 0.198938
|
||
|
||
|
||
Printed all double excitations greater than 0.020579
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1742 % / 1.1102 %
|
||
|
||
||T1||/||T2|| : 8.7667
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | 0.675130 |
|
||
| 3 3 | 1 1 | 151 | | -0.675130 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.062017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2094 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3282 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2915 % / 1.3804 %
|
||
|
||
||T1||/||T2|| : 7.6691
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.963780 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027144 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.028497 |
|
||
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.026780 |
|
||
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.034792 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031887 |
|
||
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.026780 |
|
||
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.034792 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031887 |
|
||
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.027847 |
|
||
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.027847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9684
|
||
|
||
|
||
Printed all single excitations greater than 0.198321
|
||
|
||
|
||
Printed all double excitations greater than 0.025860
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24408
|
||
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 0.3077861635 8.3752875494
|
||
2 0.4999411207 13.6040899177
|
||
3 0.5851651333 15.9231532678
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.858923136029532
|
||
@@ 2 2 -112.666768178826203
|
||
@@ 2 3 -112.581544166251504
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6415 %
|
||
|
||
Double Excitation Contribution : 5.3585 %
|
||
|
||
||T1||/||T2|| : 4.2026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.932097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.087345 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.058609 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061635 |
|
||
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.070325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9427
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1185 %
|
||
|
||
Double Excitation Contribution : 13.8815 %
|
||
|
||
||T1||/||T2|| : 2.4908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 46 | | 0.886871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.119919 |
|
||
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.231359 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.116156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
Printed all single excitations greater than 0.185600
|
||
|
||
Printed all double excitations greater than 0.074516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2466 %
|
||
|
||
Double Excitation Contribution : 5.7534 %
|
||
|
||
||T1||/||T2|| : 4.0473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | 0.956433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.049054 |
|
||
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.113853 |
|
||
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.069922 |
|
||
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.070853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.194161
|
||
|
||
Printed all double excitations greater than 0.047973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 48708
|
||
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 0.2267634985 6.1705486823
|
||
2 0.4423078128 12.0358078341
|
||
3 0.5650993635 15.3771358966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.939945801031115
|
||
@@ 2 2 -112.724401486693665
|
||
@@ 2 3 -112.601609936041015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.8318 %
|
||
|
||
||T1||/||T2|| : 9.9264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.952891 |
|
||
| 2 1 | 2 5 | 62 | | -0.261975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.025060 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.029782 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020871 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.026415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3617 % / 1.7764 %
|
||
|
||
||T1||/||T2|| : 6.7654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 46 | | 0.947161 |
|
||
| 2 1 | 2 4 | 47 | | -0.244964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041486 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.038343 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.054141 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.036524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
|
||
Printed all double excitations greater than 0.029245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2853 % / 1.2835 %
|
||
|
||
||T1||/||T2|| : 7.9209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | 0.963390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026933 |
|
||
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.051782 |
|
||
| 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.029294 |
|
||
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.036354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198425
|
||
|
||
|
||
Printed all double excitations greater than 0.025051
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24408
|
||
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 0.3077861635 8.3752875494
|
||
2 0.4999411207 13.6040899177
|
||
3 0.5851651333 15.9231532678
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.858923136029546
|
||
@@ 3 2 -112.666768178826231
|
||
@@ 3 3 -112.581544166251490
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3753 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.6415 %
|
||
|
||
Double Excitation Contribution : 5.3585 %
|
||
|
||
||T1||/||T2|| : 4.2026
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.932097 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.058609 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.087345 |
|
||
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.070325 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9427
|
||
|
||
Printed all single excitations greater than 0.194568
|
||
|
||
Printed all double excitations greater than 0.046297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.6041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 86.1185 %
|
||
|
||
Double Excitation Contribution : 13.8815 %
|
||
|
||
||T1||/||T2|| : 2.4908
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 46 | | 0.886871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.231359 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.119919 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.116156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9316
|
||
|
||
Printed all single excitations greater than 0.185600
|
||
|
||
Printed all double excitations greater than 0.074516
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9232 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2466 %
|
||
|
||
Double Excitation Contribution : 5.7534 %
|
||
|
||
||T1||/||T2|| : 4.0473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | 0.956433 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.049054 |
|
||
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.070853 |
|
||
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.113853 |
|
||
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.069922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9696
|
||
|
||
Printed all single excitations greater than 0.194161
|
||
|
||
Printed all double excitations greater than 0.047973
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 48708
|
||
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 0.2267634985 6.1705486823
|
||
2 0.4423078128 12.0358078340
|
||
3 0.5650993635 15.3771358966
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.939945801031143
|
||
@@ 3 2 -112.724401486693694
|
||
@@ 3 3 -112.601609936040987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9953 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1729 % / 0.8318 %
|
||
|
||
||T1||/||T2|| : 9.9264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.952891 |
|
||
| 3 1 | 2 5 | 62 | | -0.261975 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.025060 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020871 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.029782 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.026415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9896
|
||
|
||
|
||
Printed all single excitations greater than 0.198993
|
||
|
||
|
||
Printed all double excitations greater than 0.020047
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0358 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8619 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3617 % / 1.7764 %
|
||
|
||
||T1||/||T2|| : 6.7654
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 46 | | 0.947161 |
|
||
| 3 1 | 2 4 | 47 | | -0.244964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.038343 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041486 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.054141 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.036524 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
|
||
Printed all single excitations greater than 0.197850
|
||
|
||
|
||
Printed all double excitations greater than 0.029245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.3771 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4311 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2853 % / 1.2835 %
|
||
|
||
||T1||/||T2|| : 7.9209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | 0.963390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026933 |
|
||
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.036354 |
|
||
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.051782 |
|
||
| 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.029294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9663
|
||
|
||
|
||
Printed all single excitations greater than 0.198425
|
||
|
||
|
||
Printed all double excitations greater than 0.025051
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21624
|
||
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 0.3463661462 9.4251022802
|
||
2 0.3517097530 9.5705092186
|
||
3 0.7022183140 19.1083323404
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.820343153374978
|
||
@@ 4 2 -112.814999546552656
|
||
@@ 4 3 -112.464490985568744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4251 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.5901 %
|
||
|
||
Double Excitation Contribution : 5.4099 %
|
||
|
||
||T1||/||T2|| : 4.1815
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.663770 |
|
||
| 3 2 | 1 1 | 31 | | 0.663770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.075771 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.075771 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.075771 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.075771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9509
|
||
|
||
Printed all single excitations greater than 0.194515
|
||
|
||
Printed all double excitations greater than 0.046518
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5705 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1889 %
|
||
|
||
Double Excitation Contribution : 7.8111 %
|
||
|
||
||T1||/||T2|| : 3.4354
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.656356 |
|
||
| 3 2 | 1 1 | 31 | | 0.656356 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.081275 |
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.085406 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.085406 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.095872 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.095872 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9493
|
||
|
||
Printed all single excitations greater than 0.192030
|
||
|
||
Printed all double excitations greater than 0.055897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1083 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5537 %
|
||
|
||
Double Excitation Contribution : 8.4463 %
|
||
|
||
||T1||/||T2|| : 3.2923
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 1 | 47 | | 0.652528 |
|
||
| 3 2 | 2 1 | 32 | | 0.652521 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.087784 |
|
||
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.087783 |
|
||
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.073960 |
|
||
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.073960 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9370
|
||
|
||
Printed all single excitations greater than 0.191367
|
||
|
||
Printed all double excitations greater than 0.058125
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 43188
|
||
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 0.3184442384 8.6653085208
|
||
2 0.3397442403 9.2449110560
|
||
3 0.6744560726 18.3528833230
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.848265061118411
|
||
@@ 4 2 -112.826965059221806
|
||
@@ 4 3 -112.492253226971172
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7156 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1742 % / 1.1102 %
|
||
|
||
||T1||/||T2|| : 8.7668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.675126 |
|
||
| 3 2 | 1 1 | 31 | | 0.675126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.026864 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.026864 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.035156 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.035156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.198711
|
||
|
||
|
||
Printed all double excitations greater than 0.022666
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0344 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1900 % / 1.7757 %
|
||
|
||
||T1||/||T2|| : 7.0622
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.675870 |
|
||
| 3 2 | 1 1 | 31 | | 0.675870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.042039 |
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.031303 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.031303 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.045287 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.045287 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9599
|
||
|
||
|
||
Printed all single excitations greater than 0.198025
|
||
|
||
|
||
Printed all double excitations greater than 0.028040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.9216 %
|
||
|
||
Double Excitation Contribution (+/-): 6.7889 % / 91.2895 %
|
||
|
||
||T1||/||T2|| : 0.1400
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.094735 |
|
||
| 3 2 | 1 1 | 31 | | 0.094735 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.227073 |
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.815494 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.236289 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.236289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9199
|
||
|
||
|
||
Printed all single excitations greater than 0.027724
|
||
|
||
|
||
Printed all double excitations greater than 0.198069
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 165
|
||
Number of t2 amplitudes : 27297
|
||
Total number of amplitudes in ccsd : 27462
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -113.1667092995260617
|
||
Iter. 1: Coupled cluster CC3 energy : -113.1882006026308005
|
||
Iter. 2: Coupled cluster CC3 energy : -113.1865285681121094
|
||
Iter. 3: Coupled cluster CC3 energy : -113.1871908657186765
|
||
Iter. 4: Coupled cluster CC3 energy : -113.1874280884496073
|
||
Iter. 5: Coupled cluster CC3 energy : -113.1874132512282785
|
||
Iter. 6: Coupled cluster CC3 energy : -113.1874196756957645
|
||
Iter. 7: Coupled cluster CC3 energy : -113.1874215355328914
|
||
Iter. 8: Coupled cluster CC3 energy : -113.1874214605427369
|
||
Iter. 9: Coupled cluster CC3 energy : -113.1874214475065088
|
||
Iter. 10: Coupled cluster CC3 energy : -113.1874214494837787
|
||
|
||
CC3 energy converged to within 0.10D-07 is -113.187421449484
|
||
Final 2-norm of the CC vector function: 5.40126405D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -112.7737624957
|
||
|
||
Total RSTAR energy: -113.1667092995
|
||
|
||
Total CC3 energy: -113.1874214495
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 27462
|
||
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= 0.541999
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3515032480 9.5648899322
|
||
2 0.4806677365 13.0796344544
|
||
3 0.5323557746 14.4861375182
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.835918201491680
|
||
@@ 1 2 -112.706753713013597
|
||
@@ 1 3 -112.655065674914184
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6794 %
|
||
|
||
Double Excitation Contribution : 7.3206 %
|
||
|
||
||T1||/||T2|| : 3.5581
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | -0.658561 |
|
||
| 3 3 | 1 1 | 151 | | 0.658561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.106122 |
|
||
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.063637 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.106122 |
|
||
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.063637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9476
|
||
|
||
Printed all single excitations greater than 0.192540
|
||
|
||
Printed all double excitations greater than 0.054113
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0796 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7838 %
|
||
|
||
Double Excitation Contribution : 9.2162 %
|
||
|
||
||T1||/||T2|| : 3.1385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.640985 |
|
||
| 2 2 | 1 1 | 136 | | 0.470196 |
|
||
| 3 3 | 1 1 | 151 | | 0.470196 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.064300 |
|
||
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.064300 |
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083822 |
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.097228 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.083822 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.190561
|
||
|
||
Printed all double excitations greater than 0.060716
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0374 %
|
||
|
||
Double Excitation Contribution : 8.9626 %
|
||
|
||
||T1||/||T2|| : 3.1871
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.665367 |
|
||
| 1 1 | 2 5 | 110 | | 0.377127 |
|
||
| 2 2 | 1 1 | 136 | | -0.376583 |
|
||
| 3 3 | 1 1 | 151 | | -0.376583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.072340 |
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.081470 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9411
|
||
|
||
Printed all single excitations greater than 0.190827
|
||
|
||
Printed all double excitations greater than 0.059875
|
||
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= 0.532356
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351530 9.565631
|
||
2 0.480692 13.080302
|
||
3 0.532385 14.486931
|
||
|
||
Converged root to diff. -0.000029 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.655036503348242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5656 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6851 %
|
||
|
||
Double Excitation Contribution : 7.3149 %
|
||
|
||
||T1||/||T2|| : 3.5596
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | -0.658581 |
|
||
| 3 3 | 1 1 | 151 | | 0.658581 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.106067 |
|
||
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.063600 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.106067 |
|
||
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.063600 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.192546
|
||
|
||
Printed all double excitations greater than 0.054092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7957 %
|
||
|
||
Double Excitation Contribution : 9.2043 %
|
||
|
||
||T1||/||T2|| : 3.1408
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.640442 |
|
||
| 2 2 | 1 1 | 136 | | 0.470583 |
|
||
| 3 3 | 1 1 | 151 | | 0.470583 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.064230 |
|
||
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.064230 |
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083777 |
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.097101 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.083777 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9406
|
||
|
||
Printed all single excitations greater than 0.190574
|
||
|
||
Printed all double excitations greater than 0.060677
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.4869 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0510 %
|
||
|
||
Double Excitation Contribution : 8.9490 %
|
||
|
||
||T1||/||T2|| : 3.1897
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.665792 |
|
||
| 1 1 | 2 5 | 110 | | 0.377070 |
|
||
| 2 2 | 1 1 | 136 | | -0.376352 |
|
||
| 3 3 | 1 1 | 151 | | -0.376352 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.072204 |
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.081245 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072204 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9412
|
||
|
||
Printed all single excitations greater than 0.190841
|
||
|
||
Printed all double excitations greater than 0.059830
|
||
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= 0.480692
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351672 9.569495
|
||
2 0.480820 13.083768
|
||
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= 0.480820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.351672 9.569491
|
||
2 0.480819 13.083764
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.706601956402665
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7274 %
|
||
|
||
Double Excitation Contribution : 7.2726 %
|
||
|
||
||T1||/||T2|| : 3.5707
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | -0.658728 |
|
||
| 3 3 | 1 1 | 151 | | 0.658728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.105606 |
|
||
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.063310 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.105606 |
|
||
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.063310 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.192590
|
||
|
||
Printed all double excitations greater than 0.053936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.0838 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8665 %
|
||
|
||
Double Excitation Contribution : 9.1335 %
|
||
|
||
||T1||/||T2|| : 3.1542
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.637482 |
|
||
| 2 2 | 1 1 | 136 | | 0.472807 |
|
||
| 3 3 | 1 1 | 151 | | 0.472807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.063817 |
|
||
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.063817 |
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083536 |
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.096480 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.083536 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9407
|
||
|
||
Printed all single excitations greater than 0.190648
|
||
|
||
Printed all double excitations greater than 0.060443
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.351672
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352016 9.578847
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.352016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.352016 9.578835
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -112.835405713632667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.8217 %
|
||
|
||
Double Excitation Contribution : 7.1783 %
|
||
|
||
||T1||/||T2|| : 3.5959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | -0.659061 |
|
||
| 3 3 | 1 1 | 151 | | 0.659061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.104603 |
|
||
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.062701 |
|
||
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.104603 |
|
||
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.062701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9479
|
||
|
||
Printed all single excitations greater than 0.192688
|
||
|
||
Printed all double excitations greater than 0.053585
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 54759
|
||
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= 0.485437
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2903578727 7.9010396319
|
||
2 0.3214447343 8.7469561669
|
||
3 0.4753446798 12.9347867142
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -112.897063576801756
|
||
@@ 1 2 -112.865976715200148
|
||
@@ 1 3 -112.712076769683236
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9010 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6720 % / 0.6785 %
|
||
|
||
||T1||/||T2|| : 8.5470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | 0.671428 |
|
||
| 3 3 | 1 1 | 151 | | 0.671428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.058687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
|
||
Printed all single excitations greater than 0.198645
|
||
|
||
|
||
Printed all double excitations greater than 0.023242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3341 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1982 % / 1.4677 %
|
||
|
||
||T1||/||T2|| : 7.6829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | 0.674368 |
|
||
| 3 3 | 1 1 | 151 | | -0.674368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.076753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.198327
|
||
|
||
|
||
Printed all double excitations greater than 0.025814
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9348 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3537 % / 1.7805 %
|
||
|
||
||T1||/||T2|| : 6.7717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.963023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029943 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.030267 |
|
||
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030671 |
|
||
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.040344 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.037049 |
|
||
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030671 |
|
||
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.040344 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.037049 |
|
||
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.034763 |
|
||
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.034763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
|
||
Printed all double excitations greater than 0.029218
|
||
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= 0.475345
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290336 7.900431
|
||
2 0.321453 8.747178
|
||
3 0.475386 12.935902
|
||
|
||
Converged root to diff. -0.000041 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -112.712035781991332
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9004 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6496 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6720 % / 0.6784 %
|
||
|
||
||T1||/||T2|| : 8.5470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | 0.671428 |
|
||
| 3 3 | 1 1 | 151 | | 0.671428 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.058687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
|
||
Printed all single excitations greater than 0.198645
|
||
|
||
|
||
Printed all double excitations greater than 0.023242
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1981 % / 1.4662 %
|
||
|
||
||T1||/||T2|| : 7.6869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | 0.674369 |
|
||
| 3 3 | 1 1 | 151 | | -0.674369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.076687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.198329
|
||
|
||
|
||
Printed all double excitations greater than 0.025801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3537 % / 1.7805 %
|
||
|
||
||T1||/||T2|| : 6.7717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 5 | 109 | | 0.963023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029943 |
|
||
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.030267 |
|
||
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030671 |
|
||
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.040344 |
|
||
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.037049 |
|
||
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030671 |
|
||
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.040344 |
|
||
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.037049 |
|
||
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.034763 |
|
||
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.034763 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9693
|
||
|
||
|
||
Printed all single excitations greater than 0.197854
|
||
|
||
|
||
Printed all double excitations greater than 0.029218
|
||
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= 0.321453
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290328 7.900218
|
||
2 0.321578 8.750589
|
||
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= 0.321578
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290328 7.900225
|
||
2 0.321578 8.750593
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -112.865843063182652
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6746 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6509 % / 0.6745 %
|
||
|
||
||T1||/||T2|| : 8.6284
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | 0.671489 |
|
||
| 3 3 | 1 1 | 151 | | 0.671489 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.057353 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
|
||
Printed all single excitations greater than 0.198670
|
||
|
||
|
||
Printed all double excitations greater than 0.023025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7506 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3663 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1969 % / 1.4368 %
|
||
|
||
||T1||/||T2|| : 7.7594
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | 0.674456 |
|
||
| 3 3 | 1 1 | 151 | | -0.674456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.075379 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.198360
|
||
|
||
|
||
Printed all double excitations greater than 0.025564
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.290328
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.290328 7.900218
|
||
|
||
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 -112.897093754952294
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6473 % / 0.6737 %
|
||
|
||
||T1||/||T2|| : 8.6428
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 1 | 136 | | 0.671502 |
|
||
| 3 3 | 1 1 | 151 | | 0.671502 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.057124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9514
|
||
|
||
|
||
Printed all single excitations greater than 0.198675
|
||
|
||
|
||
Printed all double excitations greater than 0.022987
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24408
|
||
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= 0.585165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3031701651 8.2496798439
|
||
2 0.4850178865 13.1980080569
|
||
3 0.5841431784 15.8953444605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.884251284371885
|
||
@@ 2 2 -112.702403563031780
|
||
@@ 2 3 -112.603278271105822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0186 %
|
||
|
||
Double Excitation Contribution : 6.9814 %
|
||
|
||
||T1||/||T2|| : 3.6502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.928390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.105069 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.073482 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066808 |
|
||
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.087061 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
Printed all single excitations greater than 0.192892
|
||
|
||
Printed all double excitations greater than 0.052845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.7902 %
|
||
|
||
Double Excitation Contribution : 25.2098 %
|
||
|
||
||T1||/||T2|| : 1.7224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 46 | | 0.827136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.103645 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.170215 |
|
||
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.323338 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.175813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9270
|
||
|
||
Printed all single excitations greater than 0.172963
|
||
|
||
Printed all double excitations greater than 0.100419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0295 %
|
||
|
||
Double Excitation Contribution : 7.9705 %
|
||
|
||
||T1||/||T2|| : 3.3980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | 0.945205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061197 |
|
||
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.134705 |
|
||
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.075055 |
|
||
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.085715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.191864
|
||
|
||
Printed all double excitations greater than 0.056464
|
||
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= 0.584143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303175 8.249803
|
||
2 0.485026 13.198216
|
||
3 0.584143 15.895350
|
||
|
||
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 -112.603278073062171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0187 %
|
||
|
||
Double Excitation Contribution : 6.9813 %
|
||
|
||
||T1||/||T2|| : 3.6502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.928388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.105070 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.073483 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066807 |
|
||
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.087057 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
Printed all single excitations greater than 0.192892
|
||
|
||
Printed all double excitations greater than 0.052844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.7900 %
|
||
|
||
Double Excitation Contribution : 25.2100 %
|
||
|
||
||T1||/||T2|| : 1.7224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 46 | | 0.827132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.103642 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.170216 |
|
||
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.323340 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.175813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9270
|
||
|
||
Printed all single excitations greater than 0.172962
|
||
|
||
Printed all double excitations greater than 0.100419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0295 %
|
||
|
||
Double Excitation Contribution : 7.9705 %
|
||
|
||
||T1||/||T2|| : 3.3980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | 0.945205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061197 |
|
||
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.134705 |
|
||
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.075055 |
|
||
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.085715 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.191864
|
||
|
||
Printed all double excitations greater than 0.056464
|
||
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= 0.485026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303640 8.262474
|
||
2 0.485796 13.219186
|
||
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= 0.485796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303637 8.262389
|
||
2 0.485791 13.219046
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.701630420599287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0827 %
|
||
|
||
Double Excitation Contribution : 6.9173 %
|
||
|
||
||T1||/||T2|| : 3.6683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.928466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.104277 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.072712 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066655 |
|
||
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.086639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.192959
|
||
|
||
Printed all double excitations greater than 0.052602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.3248 %
|
||
|
||
Double Excitation Contribution : 24.6752 %
|
||
|
||
||T1||/||T2|| : 1.7472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 46 | | 0.830021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.100933 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.167858 |
|
||
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.320024 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.174043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9274
|
||
|
||
Printed all single excitations greater than 0.173580
|
||
|
||
Printed all double excitations greater than 0.099348
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.303637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304405 8.283271
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304402 8.283198
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.883019517068860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1861 %
|
||
|
||
Double Excitation Contribution : 6.8139 %
|
||
|
||
||T1||/||T2|| : 3.6981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.928606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.103006 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071514 |
|
||
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066396 |
|
||
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.085948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.193066
|
||
|
||
Printed all double excitations greater than 0.052207
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 48708
|
||
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= 0.565099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2231612293 6.0725259520
|
||
2 0.4385320487 11.9330640664
|
||
3 0.5459282143 14.8554623896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -112.964260220157968
|
||
@@ 2 2 -112.748889400752191
|
||
@@ 2 3 -112.641493235213872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2260 % / 1.0982 %
|
||
|
||
||T1||/||T2|| : 8.6324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.953842 |
|
||
| 2 1 | 2 5 | 62 | | -0.252689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030574 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038976 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.035339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6759 % / 3.2873 %
|
||
|
||
||T1||/||T2|| : 4.9226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 46 | | 0.937081 |
|
||
| 2 1 | 2 4 | 47 | | -0.243276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.059439 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.041559 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.057171 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.042067 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.085064 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.064110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.195997
|
||
|
||
|
||
Printed all double excitations greater than 0.039816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.2031 %
|
||
|
||
Double Excitation Contribution (+/-): 13.0091 % / 68.7879 %
|
||
|
||
||T1||/||T2|| : 0.4717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | -0.194093 |
|
||
| 1 2 | 5 1 | 80 | | -0.089576 |
|
||
| 2 1 | 1 4 | 46 | | -0.192280 |
|
||
| 2 1 | 1 5 | 61 | | -0.173423 |
|
||
| 2 1 | 2 5 | 62 | | -0.206649 |
|
||
| 4 3 | 1 1 | 103 | | -0.089576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.326613 |
|
||
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.447125 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.595856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9084
|
||
|
||
|
||
Printed all single excitations greater than 0.085330
|
||
|
||
|
||
Printed all double excitations greater than 0.180883
|
||
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= 0.545928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223256 6.075104
|
||
2 0.438579 11.934341
|
||
3 0.546379 14.867719
|
||
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= 0.546379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223254 6.075058
|
||
2 0.438582 11.934416
|
||
3 0.546369 14.867467
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -112.641052089340221
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2256 % / 1.0967 %
|
||
|
||
||T1||/||T2|| : 8.6385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.953837 |
|
||
| 2 1 | 2 5 | 62 | | -0.252756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030537 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038946 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.035282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.022999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6708 % / 3.2689 %
|
||
|
||
||T1||/||T2|| : 4.9379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 46 | | 0.937224 |
|
||
| 2 1 | 2 4 | 47 | | -0.243291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.059190 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.041321 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.056899 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.041834 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.084780 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.063878 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.196021
|
||
|
||
|
||
Printed all double excitations greater than 0.039698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.4402 %
|
||
|
||
Double Excitation Contribution (+/-): 12.9669 % / 68.5928 %
|
||
|
||
||T1||/||T2|| : 0.4755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 76 | | -0.198837 |
|
||
| 1 2 | 5 1 | 80 | | -0.089597 |
|
||
| 2 1 | 1 4 | 46 | | -0.191193 |
|
||
| 2 1 | 1 5 | 61 | | -0.173464 |
|
||
| 2 1 | 2 5 | 62 | | -0.208785 |
|
||
| 4 3 | 1 1 | 103 | | -0.089597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.326064 |
|
||
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.446522 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.594880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9085
|
||
|
||
|
||
Printed all single excitations greater than 0.085884
|
||
|
||
|
||
Printed all double excitations greater than 0.180621
|
||
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= 0.438582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223764 6.088930
|
||
2 0.438844 11.941561
|
||
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= 0.438844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223763 6.088906
|
||
2 0.438846 11.941602
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -112.748575643786594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 1.0868 %
|
||
|
||
||T1||/||T2|| : 8.6774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.953809 |
|
||
| 2 1 | 2 5 | 62 | | -0.253144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030303 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038662 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.034968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6460 % / 3.1707 %
|
||
|
||
||T1||/||T2|| : 5.0200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 4 | 46 | | 0.937998 |
|
||
| 2 1 | 2 4 | 47 | | -0.243244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.057937 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.040156 |
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.055546 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.040715 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.083065 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.062689 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.196146
|
||
|
||
|
||
Printed all double excitations greater than 0.039073
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224654 6.113156
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224652 6.113090
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -112.962769505013668
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 1.0695 %
|
||
|
||
||T1||/||T2|| : 8.7470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 5 | 61 | | 0.953761 |
|
||
| 2 1 | 2 5 | 62 | | -0.253802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029900 |
|
||
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038201 |
|
||
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.034388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
|
||
Printed all double excitations greater than 0.022717
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 24408
|
||
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= 0.585165
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3031701651 8.2496798439
|
||
2 0.4850178865 13.1980080569
|
||
3 0.5841431784 15.8953444605
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.884251284371899
|
||
@@ 3 2 -112.702403563031780
|
||
@@ 3 3 -112.603278271105822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0186 %
|
||
|
||
Double Excitation Contribution : 6.9814 %
|
||
|
||
||T1||/||T2|| : 3.6502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.928390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.073482 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.105069 |
|
||
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.087061 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066808 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
Printed all single excitations greater than 0.192892
|
||
|
||
Printed all double excitations greater than 0.052845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1980 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.7902 %
|
||
|
||
Double Excitation Contribution : 25.2098 %
|
||
|
||
||T1||/||T2|| : 1.7224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 46 | | 0.827136 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.103645 |
|
||
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.323338 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.170215 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.175813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9270
|
||
|
||
Printed all single excitations greater than 0.172963
|
||
|
||
Printed all double excitations greater than 0.100419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0295 %
|
||
|
||
Double Excitation Contribution : 7.9705 %
|
||
|
||
||T1||/||T2|| : 3.3980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | 0.945205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061197 |
|
||
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.085715 |
|
||
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.134705 |
|
||
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.075055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.191864
|
||
|
||
Printed all double excitations greater than 0.056464
|
||
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= 0.584143
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303175 8.249803
|
||
2 0.485026 13.198216
|
||
3 0.584143 15.895350
|
||
|
||
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 -112.603278073062171
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0187 %
|
||
|
||
Double Excitation Contribution : 6.9813 %
|
||
|
||
||T1||/||T2|| : 3.6502
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.928388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.073483 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.105070 |
|
||
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.087057 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9436
|
||
|
||
Printed all single excitations greater than 0.192892
|
||
|
||
Printed all double excitations greater than 0.052844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.1982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 74.7900 %
|
||
|
||
Double Excitation Contribution : 25.2100 %
|
||
|
||
||T1||/||T2|| : 1.7224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 46 | | 0.827132 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.103642 |
|
||
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.323340 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.170216 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.175813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9270
|
||
|
||
Printed all single excitations greater than 0.172962
|
||
|
||
Printed all double excitations greater than 0.100419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8953 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0295 %
|
||
|
||
Double Excitation Contribution : 7.9705 %
|
||
|
||
||T1||/||T2|| : 3.3980
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | 0.945205 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061197 |
|
||
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.085715 |
|
||
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.134705 |
|
||
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.075055 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9635
|
||
|
||
Printed all single excitations greater than 0.191864
|
||
|
||
Printed all double excitations greater than 0.056464
|
||
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= 0.485026
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303640 8.262474
|
||
2 0.485796 13.219186
|
||
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= 0.485796
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.303637 8.262389
|
||
2 0.485791 13.219046
|
||
|
||
Converged root to diff. 0.000005 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.701630420599287
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0827 %
|
||
|
||
Double Excitation Contribution : 6.9173 %
|
||
|
||
||T1||/||T2|| : 3.6683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.928466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.072712 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.104277 |
|
||
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.086639 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066655 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9435
|
||
|
||
Printed all single excitations greater than 0.192959
|
||
|
||
Printed all double excitations greater than 0.052602
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.2190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 75.3248 %
|
||
|
||
Double Excitation Contribution : 24.6752 %
|
||
|
||
||T1||/||T2|| : 1.7472
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 46 | | 0.830021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.100933 |
|
||
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.320024 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.167858 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.174043 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9274
|
||
|
||
Printed all single excitations greater than 0.173580
|
||
|
||
Printed all double excitations greater than 0.099348
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.303637
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304405 8.283271
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304405
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304402 8.283198
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.883019517068860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.1861 %
|
||
|
||
Double Excitation Contribution : 6.8139 %
|
||
|
||
||T1||/||T2|| : 3.6981
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.928606 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071514 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.103006 |
|
||
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.085948 |
|
||
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066396 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9433
|
||
|
||
Printed all single excitations greater than 0.193066
|
||
|
||
Printed all double excitations greater than 0.052207
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 48708
|
||
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= 0.565099
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2231612293 6.0725259520
|
||
2 0.4385320487 11.9330640664
|
||
3 0.5459282143 14.8554623896
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -112.964260220157968
|
||
@@ 3 2 -112.748889400752191
|
||
@@ 3 3 -112.641493235213872
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6758 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2260 % / 1.0982 %
|
||
|
||
||T1||/||T2|| : 8.6324
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.953842 |
|
||
| 3 1 | 2 5 | 62 | | -0.252689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030574 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038976 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.035339 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198671
|
||
|
||
|
||
Printed all double excitations greater than 0.023015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0368 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6759 % / 3.2873 %
|
||
|
||
||T1||/||T2|| : 4.9226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 46 | | 0.937081 |
|
||
| 3 1 | 2 4 | 47 | | -0.243276 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.057171 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.059439 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.085064 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.042067 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.064110 |
|
||
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.041559 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.195997
|
||
|
||
|
||
Printed all double excitations greater than 0.039816
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8555 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.2031 %
|
||
|
||
Double Excitation Contribution (+/-): 13.0091 % / 68.7879 %
|
||
|
||
||T1||/||T2|| : 0.4717
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | -0.194093 |
|
||
| 1 3 | 5 1 | 86 | | 0.089576 |
|
||
| 3 1 | 1 4 | 46 | | -0.192280 |
|
||
| 3 1 | 1 5 | 61 | | -0.173423 |
|
||
| 3 1 | 2 5 | 62 | | -0.206649 |
|
||
| 4 2 | 1 1 | 76 | | -0.089576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.447125 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.326613 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.595856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9084
|
||
|
||
|
||
Printed all single excitations greater than 0.085330
|
||
|
||
|
||
Printed all double excitations greater than 0.180883
|
||
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= 0.545928
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223256 6.075104
|
||
2 0.438579 11.934341
|
||
3 0.546379 14.867719
|
||
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= 0.546379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223254 6.075058
|
||
2 0.438582 11.934416
|
||
3 0.546369 14.867467
|
||
|
||
Converged root to diff. 0.000009 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -112.641052089340235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0751 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2256 % / 1.0967 %
|
||
|
||
||T1||/||T2|| : 8.6385
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.953837 |
|
||
| 3 1 | 2 5 | 62 | | -0.252756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030537 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038946 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.035282 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
|
||
Printed all single excitations greater than 0.198673
|
||
|
||
|
||
Printed all double excitations greater than 0.022999
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0603 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6708 % / 3.2689 %
|
||
|
||
||T1||/||T2|| : 4.9379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 46 | | 0.937224 |
|
||
| 3 1 | 2 4 | 47 | | -0.243291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.056899 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.059190 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.084780 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.041834 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.063878 |
|
||
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.041321 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.196021
|
||
|
||
|
||
Printed all double excitations greater than 0.039698
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.4402 %
|
||
|
||
Double Excitation Contribution (+/-): 12.9669 % / 68.5928 %
|
||
|
||
||T1||/||T2|| : 0.4755
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 82 | | -0.198837 |
|
||
| 1 3 | 5 1 | 86 | | 0.089597 |
|
||
| 3 1 | 1 4 | 46 | | -0.191193 |
|
||
| 3 1 | 1 5 | 61 | | -0.173464 |
|
||
| 3 1 | 2 5 | 62 | | -0.208785 |
|
||
| 4 2 | 1 1 | 76 | | -0.089597 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.446522 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.326064 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.594880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9085
|
||
|
||
|
||
Printed all single excitations greater than 0.085884
|
||
|
||
|
||
Printed all double excitations greater than 0.180621
|
||
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= 0.438582
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223764 6.088930
|
||
2 0.438844 11.941561
|
||
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= 0.438844
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.223763 6.088906
|
||
2 0.438846 11.941602
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -112.748575643786609
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0889 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6893 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2238 % / 1.0868 %
|
||
|
||
||T1||/||T2|| : 8.6774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.953809 |
|
||
| 3 1 | 2 5 | 62 | | -0.253144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030303 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038662 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.034968 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198685
|
||
|
||
|
||
Printed all double excitations greater than 0.022897
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9416 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1833 %
|
||
|
||
Double Excitation Contribution (+/-): 0.6460 % / 3.1707 %
|
||
|
||
||T1||/||T2|| : 5.0200
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 4 | 46 | | 0.937998 |
|
||
| 3 1 | 2 4 | 47 | | -0.243244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.055546 |
|
||
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.057937 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.083065 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.040715 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.062689 |
|
||
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.040156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.196146
|
||
|
||
|
||
Printed all double excitations greater than 0.039073
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.223763
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224654 6.113156
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224654
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224652 6.113090
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -112.962769505013682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2207 % / 1.0695 %
|
||
|
||
||T1||/||T2|| : 8.7470
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 5 | 61 | | 0.953761 |
|
||
| 3 1 | 2 5 | 62 | | -0.253802 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029900 |
|
||
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038201 |
|
||
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.034388 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198706
|
||
|
||
|
||
Printed all double excitations greater than 0.022717
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 21624
|
||
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= 0.702218
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3463965007 9.4259282682
|
||
2 0.3510221346 9.5517981711
|
||
3 0.6142592305 16.7148439257
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.841024948831645
|
||
@@ 4 2 -112.836399314874285
|
||
@@ 4 3 -112.573162218980826
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6923 %
|
||
|
||
Double Excitation Contribution : 7.3077 %
|
||
|
||
||T1||/||T2|| : 3.5615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.657427 |
|
||
| 3 2 | 1 1 | 31 | | 0.657427 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.094202 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.094202 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.094202 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.094202 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9486
|
||
|
||
Printed all single excitations greater than 0.192554
|
||
|
||
Printed all double excitations greater than 0.054065
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5518 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.8165 %
|
||
|
||
Double Excitation Contribution : 10.1835 %
|
||
|
||
||T1||/||T2|| : 2.9698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.648320 |
|
||
| 3 2 | 1 1 | 31 | | 0.648320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.102914 |
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.099870 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.099870 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.112255 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.112255 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9468
|
||
|
||
Printed all single excitations greater than 0.189543
|
||
|
||
Printed all double excitations greater than 0.063823
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6107 %
|
||
|
||
Double Excitation Contribution : 97.3893 %
|
||
|
||
||T1||/||T2|| : 0.1637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.061573 |
|
||
| 3 2 | 1 1 | 31 | | 0.061573 |
|
||
| 4 1 | 1 4 | 19 | | -0.038056 |
|
||
| 4 1 | 1 5 | 25 | | 0.125665 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.229362 |
|
||
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.229362 |
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.846421 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.214617 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.214617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9688
|
||
|
||
Printed all single excitations greater than 0.032315
|
||
|
||
Printed all double excitations greater than 0.197372
|
||
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= 0.614259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346580 9.430932
|
||
2 0.351293 9.559164
|
||
3 0.617219 16.795392
|
||
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= 0.617219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.346573 9.430738
|
||
2 0.351284 9.558921
|
||
3 0.617123 16.792766
|
||
|
||
Converged root to diff. 0.000096 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.570298644989322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4307 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.7872 %
|
||
|
||
Double Excitation Contribution : 7.2128 %
|
||
|
||
||T1||/||T2|| : 3.5867
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.657757 |
|
||
| 3 2 | 1 1 | 31 | | 0.657757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.093265 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.093265 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.093265 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.093265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9487
|
||
|
||
Printed all single excitations greater than 0.192652
|
||
|
||
Printed all double excitations greater than 0.053713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5589 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9393 %
|
||
|
||
Double Excitation Contribution : 10.0607 %
|
||
|
||
||T1||/||T2|| : 2.9899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.648759 |
|
||
| 3 2 | 1 1 | 31 | | 0.648759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.101874 |
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.099099 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.099099 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.111361 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.111361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9469
|
||
|
||
Printed all single excitations greater than 0.189673
|
||
|
||
Printed all double excitations greater than 0.063437
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7928 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6273 %
|
||
|
||
Double Excitation Contribution : 97.3727 %
|
||
|
||
||T1||/||T2|| : 0.1643
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.060800 |
|
||
| 3 2 | 1 1 | 31 | | 0.060800 |
|
||
| 4 1 | 1 4 | 19 | | -0.038264 |
|
||
| 4 1 | 1 5 | 25 | | 0.127101 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.228168 |
|
||
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.228168 |
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.846429 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.215438 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.215438 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9687
|
||
|
||
Printed all single excitations greater than 0.032418
|
||
|
||
Printed all double excitations greater than 0.197355
|
||
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= 0.351284
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347102 9.445132
|
||
2 0.352016 9.578845
|
||
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= 0.352016
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347101 9.445095
|
||
2 0.352014 9.578795
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.835407184203788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0306 %
|
||
|
||
Double Excitation Contribution : 6.9694 %
|
||
|
||
||T1||/||T2|| : 3.6535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.658621 |
|
||
| 3 2 | 1 1 | 31 | | 0.658621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.090864 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.090864 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.090864 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.090864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.192905
|
||
|
||
Printed all double excitations greater than 0.052799
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.5788 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2459 %
|
||
|
||
Double Excitation Contribution : 9.7541 %
|
||
|
||
||T1||/||T2|| : 3.0417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.649853 |
|
||
| 3 2 | 1 1 | 31 | | 0.649853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.099205 |
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.097185 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.097185 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.109123 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.109123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
Printed all single excitations greater than 0.189996
|
||
|
||
Printed all double excitations greater than 0.062463
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.347101
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.347110 9.445346
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.840311359916910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.4453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0306 %
|
||
|
||
Double Excitation Contribution : 6.9694 %
|
||
|
||
||T1||/||T2|| : 3.6535
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.658621 |
|
||
| 3 2 | 1 1 | 31 | | 0.658621 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.090864 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.090864 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.090864 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.090864 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9490
|
||
|
||
Printed all single excitations greater than 0.192905
|
||
|
||
Printed all double excitations greater than 0.052799
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 43188
|
||
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= 0.674456
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3213026985 8.7430911754
|
||
2 0.3395136017 9.2386350615
|
||
3 0.5718256751 15.5601681460
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -112.866118751027969
|
||
@@ 4 2 -112.847907847741780
|
||
@@ 4 3 -112.615595774392759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7431 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1997 % / 1.5117 %
|
||
|
||
||T1||/||T2|| : 7.5784
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.674217 |
|
||
| 3 2 | 1 1 | 31 | | 0.674217 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.034077 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.034077 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.044616 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044616 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.198281
|
||
|
||
|
||
Printed all double excitations greater than 0.026164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2386 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3658 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2270 % / 2.4072 %
|
||
|
||
||T1||/||T2|| : 6.0796
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.674059 |
|
||
| 3 2 | 1 1 | 31 | | 0.674059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.055039 |
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.037342 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.037342 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.054594 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.054594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9594
|
||
|
||
|
||
Printed all single excitations greater than 0.197348
|
||
|
||
|
||
Printed all double excitations greater than 0.032461
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5602 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.1932 %
|
||
|
||
Double Excitation Contribution (+/-): 7.9443 % / 88.8626 %
|
||
|
||
||T1||/||T2|| : 0.1816
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.120235 |
|
||
| 3 2 | 1 1 | 31 | | 0.120235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.232173 |
|
||
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.247916 |
|
||
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.232173 |
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.786228 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.218877 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.218877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.035739
|
||
|
||
|
||
Printed all double excitations greater than 0.196781
|
||
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= 0.571826
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321374 8.745036
|
||
2 0.339780 9.245872
|
||
3 0.575423 15.658045
|
||
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= 0.575423
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321380 8.745208
|
||
2 0.339783 9.245961
|
||
3 0.575302 15.654751
|
||
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= 0.575302
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321380 8.745202
|
||
2 0.339783 9.245958
|
||
3 0.575306 15.654862
|
||
|
||
Converged root to diff. -0.000004 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -112.612115826243169
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7452 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3144 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1988 % / 1.4868 %
|
||
|
||
||T1||/||T2|| : 7.6372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.674293 |
|
||
| 3 2 | 1 1 | 31 | | 0.674293 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.033555 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.033555 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.044037 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.198307
|
||
|
||
|
||
Printed all double excitations greater than 0.025966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2460 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4066 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2256 % / 2.3678 %
|
||
|
||
||T1||/||T2|| : 6.1286
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.674192 |
|
||
| 3 2 | 1 1 | 31 | | 0.674192 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.054302 |
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036868 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.036868 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.054008 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.054008 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9595
|
||
|
||
|
||
Printed all single excitations greater than 0.197390
|
||
|
||
|
||
Printed all double excitations greater than 0.032208
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.0939 %
|
||
|
||
Double Excitation Contribution (+/-): 7.9088 % / 88.9973 %
|
||
|
||
||T1||/||T2|| : 0.1787
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.118437 |
|
||
| 3 2 | 1 1 | 31 | | 0.118437 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.230790 |
|
||
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.247305 |
|
||
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.230790 |
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.787235 |
|
||
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.219866 |
|
||
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.219866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
|
||
Printed all single excitations greater than 0.035179
|
||
|
||
|
||
Printed all double excitations greater than 0.196882
|
||
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= 0.339783
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321561 8.750131
|
||
2 0.340335 9.260985
|
||
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= 0.340335
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321562 8.750150
|
||
2 0.340335 9.260997
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -112.847086060748424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7502 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3629 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1970 % / 1.4401 %
|
||
|
||
||T1||/||T2|| : 7.7512
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.674442 |
|
||
| 3 2 | 1 1 | 31 | | 0.674442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.032587 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032587 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.042939 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042939 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
|
||
Printed all single excitations greater than 0.198356
|
||
|
||
|
||
Printed all double excitations greater than 0.025590
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2610 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4844 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2229 % / 2.2927 %
|
||
|
||
||T1||/||T2|| : 6.2251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | -0.674450 |
|
||
| 3 2 | 1 1 | 31 | | 0.674450 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.052885 |
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036004 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.036004 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.052851 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.052851 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9596
|
||
|
||
|
||
Printed all single excitations greater than 0.197468
|
||
|
||
|
||
Printed all double excitations greater than 0.031721
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.321562
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.321583 8.750728
|
||
|
||
Converged root to diff. -0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -112.865838099534614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3657 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1968 % / 1.4375 %
|
||
|
||
||T1||/||T2|| : 7.7580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 46 | | 0.674456 |
|
||
| 3 2 | 1 1 | 31 | | 0.674456 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.032537 |
|
||
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032537 |
|
||
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.042883 |
|
||
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042883 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9569
|
||
|
||
|
||
Printed all single excitations greater than 0.198359
|
||
|
||
|
||
Printed all double excitations greater than 0.025568
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -112.7737624957
|
||
Total MP2 energy: -113.1651656760
|
||
Total CC2 energy: -113.1749491935
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3711513 | 10.09954 | 81458.288 | 96.33 |
|
||
| ^1A1 | 2 | 0.4787451 | 13.02732 | 105072.401 | 94.36 |
|
||
| ^1A1 | 3 | 0.5357753 | 14.57919 | 117589.084 | 95.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3008128 | 8.18553 | 66020.773 | 99.04 |
|
||
| ^3A1 | 2 | 0.3319866 | 9.03381 | 72862.628 | 98.90 |
|
||
| ^3A1 | 3 | 0.4836394 | 13.16050 | 106146.569 | 98.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3098507 | 8.43147 | 68004.378 | 95.93 |
|
||
| ^1B1 | 2 | 0.5046246 | 13.73153 | 110752.294 | 92.45 |
|
||
| ^1B1 | 3 | 0.5903035 | 16.06298 | 129556.648 | 95.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2295278 | 6.24577 | 50375.529 | 99.24 |
|
||
| ^3B1 | 2 | 0.4412456 | 12.00690 | 96842.224 | 97.99 |
|
||
| ^3B1 | 3 | 0.5711809 | 15.54262 | 125359.713 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3098507 | 8.43147 | 68004.378 | 95.93 |
|
||
| ^1B2 | 2 | 0.5046246 | 13.73153 | 110752.294 | 92.45 |
|
||
| ^1B2 | 3 | 0.5903035 | 16.06298 | 129556.648 | 95.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2295278 | 6.24577 | 50375.529 | 99.24 |
|
||
| ^3B2 | 2 | 0.4412456 | 12.00690 | 96842.224 | 97.99 |
|
||
| ^3B2 | 3 | 0.5711809 | 15.54262 | 125359.713 | 98.59 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3593093 | 9.77730 | 78859.278 | 95.92 |
|
||
| ^1A2 | 2 | 0.3711509 | 10.09953 | 81458.214 | 95.21 |
|
||
| ^1A2 | 3 | 0.7078909 | 19.26269 | 155364.102 | 93.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3319849 | 9.03377 | 72862.269 | 98.90 |
|
||
| ^3A2 | 2 | 0.3579714 | 9.74090 | 78565.649 | 98.63 |
|
||
| ^3A2 | 3 | 0.7050251 | 19.18471 | 154735.115 | 98.10 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.8037979196
|
||
2 ^1A1 -112.6962041062
|
||
3 ^1A1 -112.6391739014
|
||
1 ^3A1 -112.8741364143
|
||
2 ^3A1 -112.8429626306
|
||
3 ^3A1 -112.6913098337
|
||
1 ^1B1 -112.8650984454
|
||
2 ^1B1 -112.6703246060
|
||
3 ^1B1 -112.5846456640
|
||
1 ^3B1 -112.9454213929
|
||
2 ^3B1 -112.7337035516
|
||
3 ^3B1 -112.6037683103
|
||
1 ^1B2 -112.8650984454
|
||
2 ^1B2 -112.6703246060
|
||
3 ^1B2 -112.5846456640
|
||
1 ^3B2 -112.9454213929
|
||
2 ^3B2 -112.7337035516
|
||
3 ^3B2 -112.6037683103
|
||
1 ^1A2 -112.8156398823
|
||
2 ^1A2 -112.8037982557
|
||
3 ^1A2 -112.4670582501
|
||
1 ^3A2 -112.8429642645
|
||
2 ^3A2 -112.8169777542
|
||
3 ^3A2 -112.4699241288
|
||
|
||
|
||
Total SCF energy: -112.7737624957
|
||
Total RSTAR energy: -113.1749491935
|
||
Total CCSD energy: -113.1667092995
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3517107 | 9.57053 | 77191.565 | 94.17 |
|
||
| ^1A1 | 2 | 0.4880863 | 13.28150 | 107122.563 | 93.29 |
|
||
| ^1A1 | 3 | 0.5419986 | 14.74853 | 118954.946 | 93.49 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2855909 | 7.77132 | 62679.946 | 98.94 |
|
||
| ^3A1 | 2 | 0.3184427 | 8.66527 | 69890.101 | 98.72 |
|
||
| ^3A1 | 3 | 0.4854372 | 13.20942 | 106541.151 | 98.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3077862 | 8.37529 | 67551.254 | 94.64 |
|
||
| ^1B1 | 2 | 0.4999411 | 13.60409 | 109724.392 | 86.12 |
|
||
| ^1B1 | 3 | 0.5851651 | 15.92315 | 128428.901 | 94.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2267635 | 6.17055 | 49768.835 | 99.00 |
|
||
| ^3B1 | 2 | 0.4423078 | 12.03581 | 97075.343 | 97.86 |
|
||
| ^3B1 | 3 | 0.5650994 | 15.37714 | 124024.973 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3077862 | 8.37529 | 67551.254 | 94.64 |
|
||
| ^1B2 | 2 | 0.4999411 | 13.60409 | 109724.392 | 86.12 |
|
||
| ^1B2 | 3 | 0.5851651 | 15.92315 | 128428.901 | 94.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2267635 | 6.17055 | 49768.835 | 99.00 |
|
||
| ^3B2 | 2 | 0.4423078 | 12.03581 | 97075.343 | 97.86 |
|
||
| ^3B2 | 3 | 0.5650994 | 15.37714 | 124024.973 | 98.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3463661 | 9.42510 | 76018.582 | 94.59 |
|
||
| ^1A2 | 2 | 0.3517098 | 9.57051 | 77191.368 | 92.19 |
|
||
| ^1A2 | 3 | 0.7022183 | 19.10833 | 154119.104 | 91.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3184442 | 8.66531 | 69890.431 | 98.72 |
|
||
| ^3A2 | 2 | 0.3397442 | 9.24491 | 74565.241 | 98.03 |
|
||
| ^3A2 | 3 | 0.6744561 | 18.35288 | 148025.997 | 1.92 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.8149986493
|
||
2 ^1A1 -112.6786229851
|
||
3 ^1A1 -112.6247106808
|
||
1 ^3A1 -112.8811184493
|
||
2 ^3A1 -112.8482665660
|
||
3 ^3A1 -112.6812720913
|
||
1 ^1B1 -112.8589231360
|
||
2 ^1B1 -112.6667681788
|
||
3 ^1B1 -112.5815441663
|
||
1 ^3B1 -112.9399458010
|
||
2 ^3B1 -112.7244014867
|
||
3 ^3B1 -112.6016099360
|
||
1 ^1B2 -112.8589231360
|
||
2 ^1B2 -112.6667681788
|
||
3 ^1B2 -112.5815441663
|
||
1 ^3B2 -112.9399458010
|
||
2 ^3B2 -112.7244014867
|
||
3 ^3B2 -112.6016099360
|
||
1 ^1A2 -112.8203431534
|
||
2 ^1A2 -112.8149995466
|
||
3 ^1A2 -112.4644909856
|
||
1 ^3A2 -112.8482650611
|
||
2 ^3A2 -112.8269650592
|
||
3 ^3A2 -112.4922532270
|
||
|
||
|
||
Total SCF energy: -112.7737624957
|
||
Total RSTAR energy: -113.1667092995
|
||
Total CC3 energy: -113.1874214495
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.3520157 | 9.57884 | 77258.523 | 92.82 |
|
||
| ^1A1 | 2 | 0.4808195 | 13.08376 | 105527.680 | 90.87 |
|
||
| ^1A1 | 3 | 0.5323849 | 14.48693 | 116844.989 | 91.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.2903277 | 7.90022 | 63719.563 | 98.68 |
|
||
| ^3A1 | 2 | 0.3215784 | 8.75059 | 70578.297 | 98.37 |
|
||
| ^3A1 | 3 | 0.4753857 | 12.93590 | 104335.093 | 97.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.3044019 | 8.28320 | 66808.501 | 93.19 |
|
||
| ^1B1 | 2 | 0.4857910 | 13.21905 | 106618.806 | 75.32 |
|
||
| ^1B1 | 3 | 0.5841434 | 15.89535 | 128204.651 | 92.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2246519 | 6.11309 | 49305.402 | 98.71 |
|
||
| ^3B1 | 2 | 0.4388458 | 11.94160 | 96315.521 | 96.18 |
|
||
| ^3B1 | 3 | 0.5463694 | 14.86747 | 119914.213 | 18.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.3044019 | 8.28320 | 66808.501 | 93.19 |
|
||
| ^1B2 | 2 | 0.4857910 | 13.21905 | 106618.806 | 75.32 |
|
||
| ^1B2 | 3 | 0.5841434 | 15.89535 | 128204.651 | 92.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2246519 | 6.11309 | 49305.402 | 98.71 |
|
||
| ^3B2 | 2 | 0.4388458 | 11.94160 | 96315.521 | 96.18 |
|
||
| ^3B2 | 3 | 0.5463694 | 14.86747 | 119914.213 | 18.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3471101 | 9.44535 | 76181.858 | 93.03 |
|
||
| ^1A2 | 2 | 0.3520143 | 9.57880 | 77258.200 | 90.25 |
|
||
| ^1A2 | 3 | 0.6171228 | 16.79277 | 135442.799 | 2.63 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3215833 | 8.75073 | 70579.387 | 98.37 |
|
||
| ^3A2 | 2 | 0.3403354 | 9.26100 | 74694.983 | 97.48 |
|
||
| ^3A2 | 3 | 0.5753056 | 15.65486 | 126264.988 | 3.09 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -112.8354057136
|
||
2 ^1A1 -112.7066019564
|
||
3 ^1A1 -112.6550365033
|
||
1 ^3A1 -112.8970937550
|
||
2 ^3A1 -112.8658430632
|
||
3 ^3A1 -112.7120357820
|
||
1 ^1B1 -112.8830195171
|
||
2 ^1B1 -112.7016304206
|
||
3 ^1B1 -112.6032780731
|
||
1 ^3B1 -112.9627695050
|
||
2 ^3B1 -112.7485756438
|
||
3 ^3B1 -112.6410520893
|
||
1 ^1B2 -112.8830195171
|
||
2 ^1B2 -112.7016304206
|
||
3 ^1B2 -112.6032780731
|
||
1 ^3B2 -112.9627695050
|
||
2 ^3B2 -112.7485756438
|
||
3 ^3B2 -112.6410520893
|
||
1 ^1A2 -112.8403113599
|
||
2 ^1A2 -112.8354071842
|
||
3 ^1A2 -112.5702986450
|
||
1 ^3A2 -112.8658380995
|
||
2 ^3A2 -112.8470860607
|
||
3 ^3A2 -112.6121158262
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 29068.461 2919.328
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:30:36 2019
|
||
Host name : nazare078.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 8 hours 4 minutes 30 seconds
|
||
Total wall time used in DALTON: 48 minutes 40 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 15:30:36 2019
|
||
Host name : nazare078.cluster
|