8272 lines
334 KiB
Plaintext
8272 lines
334 KiB
Plaintext
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
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----------------------------------------------------------------------------
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|
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NOTE:
|
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|
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Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
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,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
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||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
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||
P. Joergensen, J. Kauczor, S. Kirpekar,
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||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
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||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
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||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
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||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
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)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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Ove Christiansen, Aarhus University, Denmark (CC module)
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Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
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||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
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||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
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||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
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||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
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||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
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||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
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||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
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||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
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||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Anders Osted, Copenhagen University, Denmark (QM/MM)
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||
Martin J. Packer, University of Sheffield, UK (SOPPA)
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||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
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||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
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)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
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||
--------------------------------------------------------------------------------
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||
|
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Date and time (Linux) : Thu Jan 16 08:19:27 2020
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Host name : nazare094.cluster
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|
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* Work memory size : 1280000000 = 9.537 gigabytes.
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||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/HCl/DZ
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
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
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=1.0 Atoms=1
|
||
H 0.0000000 0.0000000000 0.000
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||
Charge=17.0 Atoms=1
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||
Cl 0.00000000 0.0000000000 2.700
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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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||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
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||
Nuclear charge: 1.00000
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||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
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||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
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||
--------------------
|
||
Nuclear charge: 17.00000
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Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 17 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
|
||
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
|
||
----------------------------
|
||
17 : 0.00000000 0.00000000 0.07563587 Isotope 1
|
||
1 : 0.00000000 0.00000000 -2.62436413 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
|
||
---------------
|
||
|
||
H 1.007825
|
||
Cl 34.968853
|
||
|
||
Total mass: 35.976678 amu
|
||
Natural abundance: 75.759 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
Cl 1 17.0000 42 19 [12s8p1d|4s3p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 49 24
|
||
----------------------------------------------------------------------
|
||
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
|
||
H : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.6243641256
|
||
Cl : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.0756358744
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H z 3
|
||
2 Cl z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 H x 1
|
||
4 Cl x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 H y 2
|
||
6 Cl y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
H Cl
|
||
------ ------
|
||
H : 0.000000
|
||
Cl : 1.428778 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
between atoms 2 and 1, "Cl " and "H ".
|
||
|
||
Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: Cl H 1.428778
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 1.999748 0.000000 1.000000 0.000000
|
||
IC 1.999748 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 252721.36 MHz ( 8.429877 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 6.296296296296 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 13 5 5 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 H s 1
|
||
2 H s 2
|
||
3 H pz 5
|
||
4 Cl s 6
|
||
5 Cl s 7
|
||
6 Cl s 8
|
||
7 Cl s 9
|
||
8 Cl pz 12
|
||
9 Cl pz 15
|
||
10 Cl pz 18
|
||
11 Cl dxx 19
|
||
12 Cl dyy 22
|
||
13 Cl dzz 24
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
14 H px 3
|
||
15 Cl px 10
|
||
16 Cl px 13
|
||
17 Cl px 16
|
||
18 Cl dxz 21
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
19 H py 4
|
||
20 Cl py 11
|
||
21 Cl py 14
|
||
22 Cl py 17
|
||
23 Cl dyz 23
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
24 Cl dxy 20
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z -1.33855426 -3.40226535 -11.34873562
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 10804 ( 23.9% )
|
||
HERMIT - Megabytes written: 0.131
|
||
|
||
Total CPU time used in HERMIT: 0.09 seconds
|
||
Total wall time used in HERMIT: 0.05 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: 9 3 3 1
|
||
|
||
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
|
||
-104.884298 -10.685800 -8.072590 -2.455972 -0.688900
|
||
-0.296425 -0.222224 -0.149865 -0.020073
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-8.072200 -0.506400 -0.055556
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 4
|
||
-0.055556
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:19:28 2020
|
||
Host name : nazare094.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 18
|
||
@ 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 24 | 13 5 5 1
|
||
@ Number of basis functions 24 | 13 5 5 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 5 2 2 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 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -460.012196892 1.03D+00 -4.60D+02 5 2 2 0
|
||
Virial theorem: -V/T = 2.003720
|
||
@ MULPOP H 0.06; Cl -0.06;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -460.073287860 2.13D-01 -6.11D-02 5 2 2 0
|
||
Virial theorem: -V/T = 2.000029
|
||
@ MULPOP H 0.14; Cl -0.14;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -460.077659442 5.99D-02 -4.37D-03 5 2 2 0
|
||
Virial theorem: -V/T = 2.000736
|
||
@ MULPOP H 0.17; Cl -0.17;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -460.078114565 1.52D-02 -4.55D-04 5 2 2 0
|
||
Virial theorem: -V/T = 2.000533
|
||
@ MULPOP H 0.19; Cl -0.19;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -460.078157997 2.90D-03 -4.34D-05 5 2 2 0
|
||
Virial theorem: -V/T = 2.000556
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -460.078159388 6.98D-04 -1.39D-06 5 2 2 0
|
||
Virial theorem: -V/T = 2.000559
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -460.078159440 7.72D-05 -5.22D-08 5 2 2 0
|
||
Virial theorem: -V/T = 2.000561
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -460.078159441 1.07D-05 -8.33D-10 5 2 2 0
|
||
Virial theorem: -V/T = 2.000561
|
||
@ MULPOP H 0.20; Cl -0.20;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -460.078159441 9.89D-07 -1.35D-11 5 2 2 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -460.078159440946 9.89D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 5 2 2 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -104.85364827 -10.57274703 -8.04122196 -1.08938830 -0.58889012
|
||
0.10692487 0.50941201 0.72117608 0.85177061 0.98379648
|
||
1.22851638 2.21528846 3.19857096
|
||
|
||
2 B1 -8.03792381 -0.46825034 0.75201907 0.89653365 1.62570088
|
||
|
||
|
||
3 B2 -8.03792381 -0.46825034 0.75201907 0.89653365 1.62570088
|
||
|
||
|
||
4 A2 0.98379648
|
||
|
||
E(LUMO) : 0.10692487 au (symmetry 1)
|
||
- E(HOMO) : -0.46825034 au (symmetry 2)
|
||
------------------------------------------
|
||
gap : 0.57517520 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.024 0.006
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -460.078159440946
|
||
@ Nuclear repulsion: 6.296296296296
|
||
@ Electronic energy: -466.374455737243
|
||
|
||
@ Final gradient norm: 0.000000989497
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:19:28 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 16Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 H :s 0.0000 -0.0000 -0.0007 0.2349 0.6154 -0.4352 -1.8446
|
||
2 H :s -0.0000 -0.0007 0.0007 -0.0972 -0.1650 -1.0478 2.0308
|
||
3 H :pz 0.0000 0.0003 -0.0003 0.0228 0.0346 0.0034 0.0013
|
||
4 Cl :s 1.0000 0.0000 0.0000 -0.0004 0.0020 -0.0133 -0.0076
|
||
5 Cl :s 0.0001 -1.0013 0.0046 -0.0056 0.0060 -0.0751 -0.0419
|
||
6 Cl :s 0.0008 -0.0087 -0.0026 0.9373 -0.2407 0.1391 -0.0478
|
||
7 Cl :s 0.0002 -0.0013 0.0007 -0.0079 -0.1111 0.6846 -0.0826
|
||
8 Cl :pz -0.0000 0.0052 1.0001 0.0037 0.0071 0.0080 0.0157
|
||
9 Cl :pz 0.0000 0.0012 -0.0000 -0.0620 -0.7510 -0.4923 -0.0886
|
||
10 Cl :pz -0.0000 -0.0011 -0.0010 0.0188 0.0680 -0.5304 -0.1295
|
||
11 Cl :dxx -0.0003 0.0028 0.0004 -0.0018 -0.0105 -0.0017 0.0790
|
||
12 Cl :dyy -0.0003 0.0028 0.0004 -0.0018 -0.0105 -0.0017 0.0790
|
||
13 Cl :dzz -0.0003 0.0025 0.0002 0.0083 0.0369 -0.0440 -0.2230
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 H :s 0.0560 -0.4391 0.0000 1.3085 0.8787 0.2416
|
||
2 H :s -0.1410 1.4842 -0.0000 -0.6714 0.1907 -0.4419
|
||
3 H :pz -0.1224 0.1988 0.0000 -0.2336 1.3256 0.2053
|
||
4 Cl :s 0.1062 0.1644 -0.0000 0.0631 0.0484 0.0033
|
||
5 Cl :s 0.6803 1.0684 -0.0000 0.4080 0.2850 0.6482
|
||
6 Cl :s 1.6575 2.4607 -0.0000 0.9049 0.3049 3.7190
|
||
7 Cl :s -2.3546 -4.0611 0.0000 -1.4454 -1.3934 0.2702
|
||
8 Cl :pz 0.1407 -0.1239 0.0000 -0.0881 0.0666 0.0301
|
||
9 Cl :pz 1.3545 -1.0976 0.0000 -0.6687 0.7287 0.2384
|
||
10 Cl :pz -1.6031 1.7434 -0.0000 1.0407 0.2099 -0.2858
|
||
11 Cl :dxx 0.1471 0.1266 -0.5000 0.3172 0.2901 -1.0362
|
||
12 Cl :dyy 0.1471 0.1266 0.5000 0.3172 0.2901 -1.0362
|
||
13 Cl :dzz 0.1565 0.2897 -0.0000 -0.4054 -0.4133 -1.1019
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :px 0.0000 -0.0193 0.0267 -0.3148 0.9956
|
||
2 Cl :px 0.9999 0.0009 -0.1913 -0.0123 0.0212
|
||
3 Cl :px -0.0028 -0.9700 -1.8136 -0.0660 0.0890
|
||
4 Cl :px 0.0009 -0.0304 2.0582 0.1572 -0.2962
|
||
5 Cl :dxz -0.0002 0.0132 -0.0235 0.8877 0.5077
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5
|
||
1 H :py 0.0000 -0.0193 0.0267 -0.3148 0.9956
|
||
2 Cl :py 0.9999 0.0009 -0.1913 -0.0123 0.0212
|
||
3 Cl :py -0.0028 -0.9700 -1.8136 -0.0660 0.0890
|
||
4 Cl :py 0.0009 -0.0304 2.0582 0.1572 -0.2962
|
||
5 Cl :dyz -0.0002 0.0132 -0.0235 0.8877 0.5077
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Cl :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:19:28 2020
|
||
Host name : nazare094.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 : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -460.2359823618738233
|
||
Iter. 1: Coupled cluster CC2 energy : -460.2359773988067673
|
||
Iter. 2: Coupled cluster CC2 energy : -460.2365213499122660
|
||
Iter. 3: Coupled cluster CC2 energy : -460.2365620654463214
|
||
Iter. 4: Coupled cluster CC2 energy : -460.2365587313305468
|
||
Iter. 5: Coupled cluster CC2 energy : -460.2365587901395543
|
||
Iter. 6: Coupled cluster CC2 energy : -460.2365590243358042
|
||
Iter. 7: Coupled cluster CC2 energy : -460.2365590091326339
|
||
Iter. 8: Coupled cluster CC2 energy : -460.2365590020843342
|
||
|
||
CC2 energy converged to within 0.10D-07 is -460.236559002084
|
||
Final 2-norm of the CC vector function: 5.55339506D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0781594409
|
||
|
||
Total MP2 energy: -460.2359823619
|
||
|
||
Total CC2 energy: -460.2365590021
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4440657082 12.0836425995
|
||
2 0.7918178973 21.5464610269
|
||
3 0.8048964624 21.9023468887
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.792493293913651
|
||
@@ 1 2 -459.444741104816785
|
||
@@ 1 3 -459.431662539644833
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0836 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6615 %
|
||
|
||
Double Excitation Contribution : 2.3385 %
|
||
|
||
||T1||/||T2|| : 6.4623
|
||
|
||
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 | 33 | | 0.976931 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.031994 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.039335 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.057591 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.041683 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.037397 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.037397 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
Printed all single excitations greater than 0.197648
|
||
|
||
Printed all double excitations greater than 0.030584
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.5465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3927 %
|
||
|
||
Double Excitation Contribution : 8.6073 %
|
||
|
||
||T1||/||T2|| : 3.2585
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | -0.914292 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.099628 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.081411 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.091109 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.059627 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | 1780 | 0.067519 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | 1930 | -0.067519 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | 2281 | -0.067519 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.059626 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | 2400 | -0.067520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9413
|
||
|
||
Printed all single excitations greater than 0.191199
|
||
|
||
Printed all double excitations greater than 0.058676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9023 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1881 %
|
||
|
||
Double Excitation Contribution : 2.8119 %
|
||
|
||
||T1||/||T2|| : 5.8791
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.942698 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | 587 | -0.039369 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.071496 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.048212 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | 1016 | 0.037451 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | 1301 | 0.037451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9489
|
||
|
||
Printed all single excitations greater than 0.197168
|
||
|
||
Printed all double excitations greater than 0.033537
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 33
|
||
Start vector guessed from diagonal
|
||
... selected element no. 34
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3045268608 8.2865974128
|
||
2 0.6961893380 18.9442755589
|
||
3 0.7170968535 19.5131979951
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.932032141236846
|
||
@@ 1 2 -459.540369664097000
|
||
@@ 1 3 -459.519462148629373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2866 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5765 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1119 % / 0.3115 %
|
||
|
||
||T1||/||T2|| : 15.3347
|
||
|
||
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 | 33 | | 0.967390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.017241 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.019068 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.016525 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.016525 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9680
|
||
|
||
|
||
Printed all single excitations greater than 0.199576
|
||
|
||
|
||
Printed all double excitations greater than 0.013015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9443 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5090 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1105 % / 0.3805 %
|
||
|
||
||T1||/||T2|| : 14.2357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | -0.263357 |
|
||
| 1 1 | 2 5 | 34 | | 0.925284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 2 5 4 | 33 26 | (-) 554 | -0.020107 |
|
||
| 1 1 1 1 | 2 2 5 4 | 34 26 | (-) 587 | -0.016260 |
|
||
| 2 1 2 1 | 2 2 2 4 | 45 26 | (-) 1016 | 0.015961 |
|
||
| 3 1 3 1 | 2 2 2 4 | 51 26 | (-) 1301 | 0.015961 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9626
|
||
|
||
|
||
Printed all single excitations greater than 0.199508
|
||
|
||
|
||
Printed all double excitations greater than 0.014015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0857 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1092 % / 0.8051 %
|
||
|
||
||T1||/||T2|| : 10.4103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.759470 |
|
||
| 1 1 | 2 5 | 34 | | 0.266087 |
|
||
| 2 2 | 1 2 | 44 | | 0.322816 |
|
||
| 3 3 | 1 2 | 50 | | 0.322816 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | 0.024633 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.029069 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.022221 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.022221 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.022853 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.022853 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.022853 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.022853 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9277
|
||
|
||
|
||
Printed all single excitations greater than 0.199084
|
||
|
||
|
||
Printed all double excitations greater than 0.019124
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2550935951 6.9414498253
|
||
2 0.6399975687 17.4152197352
|
||
3 0.8217049994 22.3597304472
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -459.981465407002247
|
||
@@ 2 2 -459.596561433388388
|
||
@@ 2 3 -459.414854002637412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9591 %
|
||
|
||
Double Excitation Contribution : 3.0409 %
|
||
|
||
||T1||/||T2|| : 5.6467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.974776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.095000 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | 1240 | 0.038672 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.041538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.196936
|
||
|
||
Printed all double excitations greater than 0.034876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3355 %
|
||
|
||
Double Excitation Contribution : 3.6645 %
|
||
|
||
||T1||/||T2|| : 5.1273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.970537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.039363 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.052457 |
|
||
| 2 1 1 1 | 2 8 4 5 | 11 40 | 1298 | 0.040272 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.039741 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.097719 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.053902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196301
|
||
|
||
Printed all double excitations greater than 0.038286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8439 %
|
||
|
||
Double Excitation Contribution : 2.1561 %
|
||
|
||
||T1||/||T2|| : 6.7365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.984478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.034906 |
|
||
| 2 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.032982 |
|
||
| 2 2 1 2 | 3 1 4 2 | 12 44 | 1431 | -0.033734 |
|
||
| 1 2 2 2 | 1 1 2 1 | 24 41 | 1344 | 0.030418 |
|
||
| 1 2 2 2 | 2 1 2 1 | 25 41 | 1345 | 0.036264 |
|
||
| 1 2 2 2 | 8 1 2 1 | 31 41 | 1351 | 0.030645 |
|
||
| 2 3 1 3 | 2 3 3 2 | 8 52 | 1691 | 0.033734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.197832
|
||
|
||
Printed all double excitations greater than 0.029367
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 24
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2305536032 6.2736826785
|
||
2 0.6189446375 16.8423403358
|
||
3 0.7899836666 21.4965490707
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.006005398851926
|
||
@@ 2 2 -459.617614364581925
|
||
@@ 2 3 -459.446575335512762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1685 % / 0.6101 %
|
||
|
||
||T1||/||T2|| : 11.2890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.980642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.040344 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.022922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.199220
|
||
|
||
|
||
Printed all double excitations greater than 0.017647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3168 % / 0.7877 %
|
||
|
||
||T1||/||T2|| : 9.4626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.975580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.021432 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | (-) 1292 | -0.021926 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.040022 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.045941 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.026305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1385 % / 0.4404 %
|
||
|
||
||T1||/||T2|| : 13.1052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 3 2 | 26 | | 0.978675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.020400 |
|
||
| 2 2 1 2 | 2 1 2 1 | 5 41 | (-) 1325 | -0.015872 |
|
||
| 2 2 1 2 | 3 1 4 2 | 12 44 | (-) 1431 | -0.016046 |
|
||
| 2 3 1 3 | 2 3 3 2 | 8 52 | (-) 1691 | 0.016046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199420
|
||
|
||
|
||
Printed all double excitations greater than 0.015217
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2550935951 6.9414498253
|
||
2 0.6399975687 17.4152197352
|
||
3 0.8217049994 22.3597304472
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -459.981465407002247
|
||
@@ 3 2 -459.596561433388388
|
||
@@ 3 3 -459.414854002637412
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9414 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9591 %
|
||
|
||
Double Excitation Contribution : 3.0409 %
|
||
|
||
||T1||/||T2|| : 5.6467
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.974776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.041538 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.095000 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | 1350 | 0.038672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.196936
|
||
|
||
Printed all double excitations greater than 0.034876
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.4152 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3355 %
|
||
|
||
Double Excitation Contribution : 3.6645 %
|
||
|
||
||T1||/||T2|| : 5.1273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.970537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.039363 |
|
||
| 3 2 1 2 | 1 3 4 1 | 10 43 | 1396 | 0.040272 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.052457 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.039741 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.097719 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.053902 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196301
|
||
|
||
Printed all double excitations greater than 0.038286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.3597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8439 %
|
||
|
||
Double Excitation Contribution : 2.1561 %
|
||
|
||
||T1||/||T2|| : 6.7365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.984478 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 4 | 1 27 | 859 | 0.033734 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.034906 |
|
||
| 3 2 1 2 | 1 1 4 2 | 10 44 | 1429 | 0.032982 |
|
||
| 3 2 1 2 | 2 2 1 2 | 2 45 | 1454 | 0.030418 |
|
||
| 3 2 1 2 | 3 2 1 2 | 3 45 | 1455 | 0.036264 |
|
||
| 1 2 3 2 | 5 1 2 2 | 30 44 | 1449 | 0.030645 |
|
||
| 4 3 2 3 | 1 1 2 1 | 17 47 | 1535 | 0.033734 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9884
|
||
|
||
Printed all single excitations greater than 0.197832
|
||
|
||
Printed all double excitations greater than 0.029367
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 28
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2305536032 6.2736826785
|
||
2 0.6189446375 16.8423403358
|
||
3 0.7899836666 21.4965490707
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.006005398851926
|
||
@@ 3 2 -459.617614364581925
|
||
@@ 3 3 -459.446575335512762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2214 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1685 % / 0.6101 %
|
||
|
||
||T1||/||T2|| : 11.2890
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.980642 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.040344 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.022922 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9817
|
||
|
||
|
||
Printed all single excitations greater than 0.199220
|
||
|
||
|
||
Printed all double excitations greater than 0.017647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8955 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3168 % / 0.7877 %
|
||
|
||
||T1||/||T2|| : 9.4626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.975580 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.021432 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | (-) 1402 | -0.021926 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.040022 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.045941 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.026305 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.4965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4211 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1385 % / 0.4404 %
|
||
|
||
||T1||/||T2|| : 13.1052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 3 2 | 28 | | 0.978675 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 4 | 1 27 | (-) 859 | 0.016046 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.020400 |
|
||
| 3 2 1 2 | 1 1 4 2 | 10 44 | (-) 1429 | -0.015872 |
|
||
| 4 3 2 3 | 1 1 2 1 | 17 47 | (-) 1535 | 0.016046 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
|
||
Printed all single excitations greater than 0.199420
|
||
|
||
|
||
Printed all double excitations greater than 0.015217
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.866
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8534161052 23.2226335284
|
||
2 0.8544479885 23.2507125021
|
||
3 0.9366923770 25.4886961579
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.383142896927723
|
||
@@ 4 2 -459.382111013597353
|
||
@@ 4 3 -459.299866625056040
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5109 %
|
||
|
||
Double Excitation Contribution : 1.4891 %
|
||
|
||
||T1||/||T2|| : 8.1336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.701201 |
|
||
| 3 2 | 1 2 | 9 | | 0.701201 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.030392 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.030392 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.030392 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.030392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9935
|
||
|
||
Printed all single excitations greater than 0.198505
|
||
|
||
Printed all double excitations greater than 0.024406
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.2507 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4700 %
|
||
|
||
Double Excitation Contribution : 1.5300 %
|
||
|
||
||T1||/||T2|| : 8.0226
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.701172 |
|
||
| 3 2 | 1 2 | 9 | | 0.701172 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.030394 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.030394 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | -0.025333 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9929
|
||
|
||
Printed all single excitations greater than 0.198464
|
||
|
||
Printed all double excitations greater than 0.024738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.4887 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3500 %
|
||
|
||
Double Excitation Contribution : 1.6500 %
|
||
|
||
||T1||/||T2|| : 7.7204
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | -0.700140 |
|
||
| 3 2 | 2 2 | 10 | | 0.700140 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 2 2 4 | 28 11 | 358 | -0.031983 |
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | 363 | 0.031983 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | 539 | -0.031983 |
|
||
| 3 1 1 2 | 2 7 4 2 | 11 30 | 968 | -0.031983 |
|
||
| 1 1 3 2 | 7 2 1 1 | 24 17 | 552 | -0.025839 |
|
||
| 1 1 3 2 | 3 3 2 2 | 28 26 | 853 | -0.025839 |
|
||
| 1 1 3 2 | 8 3 2 2 | 33 26 | 858 | 0.025839 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | 981 | -0.025839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
Printed all single excitations greater than 0.198343
|
||
|
||
Printed all double excitations greater than 0.025691
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no. 9
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.8150771313 22.1793769800
|
||
2 0.8564386935 23.3048823404
|
||
3 0.8987006329 24.4548882117
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.421481870805053
|
||
@@ 4 2 -459.380120308609719
|
||
@@ 4 3 -459.337858369180992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1794 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6232 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0916 % / 0.2853 %
|
||
|
||
||T1||/||T2|| : 16.2591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703887 |
|
||
| 3 2 | 1 2 | 9 | | 0.703887 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.014139 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.014139 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9956
|
||
|
||
|
||
Printed all single excitations greater than 0.199623
|
||
|
||
|
||
Printed all double excitations greater than 0.012278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.3049 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0863 % / 0.3607 %
|
||
|
||
||T1||/||T2|| : 14.9246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.704915 |
|
||
| 3 2 | 1 2 | 9 | | -0.704915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 4 4 | 10 10 | (-) 307 | 0.010378 |
|
||
| 3 2 1 1 | 1 1 5 4 | 13 10 | (-) 310 | -0.004173 |
|
||
| 3 2 1 1 | 2 1 5 4 | 14 10 | (-) 311 | 0.010051 |
|
||
| 3 2 1 1 | 1 2 5 4 | 13 11 | (-) 343 | 0.004611 |
|
||
| 3 2 1 1 | 1 1 4 5 | 10 13 | (-) 406 | -0.004173 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (+) 407 | 0.005486 |
|
||
| 3 2 1 1 | 2 1 4 5 | 11 13 | (-) 407 | 0.004611 |
|
||
| 3 2 1 1 | 1 1 5 5 | 13 13 | (-) 409 | 0.002744 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (+) 439 | 0.005486 |
|
||
| 3 2 1 1 | 1 2 4 5 | 10 14 | (-) 439 | 0.010051 |
|
||
| 1 2 3 1 | 7 1 1 4 | 24 10 | (-) 321 | 0.006384 |
|
||
| 1 2 3 1 | 8 1 1 4 | 25 10 | (-) 322 | 0.006686 |
|
||
| 1 2 3 1 | 1 1 2 4 | 26 10 | (-) 323 | 0.002775 |
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | (-) 325 | -0.009004 |
|
||
| 1 2 3 1 | 4 1 2 4 | 29 10 | (-) 326 | 0.006193 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (+) 330 | -0.006173 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | 0.009004 |
|
||
| 1 2 3 1 | 1 1 2 5 | 26 13 | (-) 422 | -0.002781 |
|
||
| 1 2 3 1 | 4 1 2 5 | 29 13 | (-) 425 | -0.002853 |
|
||
| 1 2 3 1 | 7 2 1 5 | 24 14 | (-) 453 | 0.004262 |
|
||
| 1 2 3 1 | 1 2 2 5 | 26 14 | (-) 455 | 0.006392 |
|
||
| 1 2 3 1 | 2 2 2 5 | 27 14 | (-) 456 | 0.005362 |
|
||
| 1 2 3 1 | 3 2 2 5 | 28 14 | (-) 457 | 0.002886 |
|
||
| 1 2 3 1 | 4 2 2 5 | 29 14 | (-) 458 | 0.002726 |
|
||
| 1 2 3 1 | 8 2 2 5 | 33 14 | (-) 462 | -0.002886 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (+) 538 | 0.006173 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.009004 |
|
||
| 3 1 1 2 | 2 2 5 1 | 14 17 | (-) 542 | -0.002886 |
|
||
| 3 1 1 2 | 1 3 4 2 | 10 26 | (-) 835 | 0.006384 |
|
||
| 3 1 1 2 | 2 3 5 2 | 14 26 | (-) 839 | 0.004262 |
|
||
| 3 1 1 2 | 1 4 4 2 | 10 27 | (-) 868 | 0.006686 |
|
||
| 3 1 1 2 | 1 5 4 2 | 10 28 | (-) 901 | 0.002775 |
|
||
| 3 1 1 2 | 1 5 5 2 | 13 28 | (-) 904 | -0.002781 |
|
||
| 3 1 1 2 | 2 5 5 2 | 14 28 | (-) 905 | 0.006392 |
|
||
| 3 1 1 2 | 2 6 5 2 | 14 29 | (-) 938 | 0.005362 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | (-) 967 | 0.009004 |
|
||
| 3 1 1 2 | 2 7 5 2 | 14 30 | (-) 971 | -0.002886 |
|
||
| 3 1 1 2 | 1 8 4 2 | 10 31 | (-) 1000 | 0.006193 |
|
||
| 3 1 1 2 | 1 8 5 2 | 13 31 | (-) 1003 | -0.002853 |
|
||
| 3 1 1 2 | 2 8 5 2 | 14 31 | (-) 1004 | 0.002726 |
|
||
| 1 1 3 2 | 1 2 2 1 | 26 17 | (-) 554 | 0.005675 |
|
||
| 1 1 3 2 | 2 2 2 1 | 27 17 | (-) 555 | 0.005577 |
|
||
| 1 1 3 2 | 3 2 2 1 | 28 17 | (-) 556 | 0.006268 |
|
||
| 1 1 3 2 | 8 2 2 1 | 33 17 | (-) 561 | -0.011472 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | 0.012758 |
|
||
| 1 1 3 2 | 8 3 1 2 | 25 26 | (-) 850 | 0.004641 |
|
||
| 1 1 3 2 | 2 3 2 2 | 27 26 | (-) 852 | 0.003460 |
|
||
| 1 1 3 2 | 4 3 2 2 | 29 26 | (-) 854 | 0.004377 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.006247 |
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (-) 882 | 0.004641 |
|
||
| 1 1 3 2 | 8 4 1 2 | 25 27 | (-) 883 | -0.002857 |
|
||
| 1 1 3 2 | 1 4 2 2 | 26 27 | (-) 884 | 0.003834 |
|
||
| 1 1 3 2 | 2 4 2 2 | 27 27 | (-) 885 | 0.006550 |
|
||
| 1 1 3 2 | 4 4 2 2 | 29 27 | (-) 887 | 0.004215 |
|
||
| 1 1 3 2 | 7 5 1 2 | 24 28 | (+) 915 | -0.002705 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (+) 916 | -0.004114 |
|
||
| 1 1 3 2 | 8 5 1 2 | 25 28 | (-) 916 | 0.003834 |
|
||
| 1 1 3 2 | 2 5 2 2 | 27 28 | (-) 918 | -0.003801 |
|
||
| 1 1 3 2 | 3 5 2 2 | 28 28 | (-) 919 | -0.005675 |
|
||
| 1 1 3 2 | 8 5 2 2 | 33 28 | (-) 924 | 0.005675 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (+) 948 | -0.007674 |
|
||
| 1 1 3 2 | 7 6 1 2 | 24 29 | (-) 948 | 0.003460 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (+) 949 | -0.004606 |
|
||
| 1 1 3 2 | 8 6 1 2 | 25 29 | (-) 949 | 0.006550 |
|
||
| 1 1 3 2 | 1 6 2 2 | 26 29 | (-) 950 | -0.003801 |
|
||
| 1 1 3 2 | 2 6 2 2 | 27 29 | (-) 951 | -0.004364 |
|
||
| 1 1 3 2 | 3 6 2 2 | 28 29 | (-) 952 | -0.005577 |
|
||
| 1 1 3 2 | 8 6 2 2 | 33 29 | (-) 957 | 0.005577 |
|
||
| 1 1 3 2 | 1 7 2 2 | 26 30 | (-) 983 | 0.005675 |
|
||
| 1 1 3 2 | 2 7 2 2 | 27 30 | (-) 984 | 0.005577 |
|
||
| 1 1 3 2 | 3 7 2 2 | 28 30 | (-) 985 | 0.011472 |
|
||
| 1 1 3 2 | 8 7 2 2 | 33 30 | (-) 990 | -0.006268 |
|
||
| 1 1 3 2 | 7 8 1 2 | 24 31 | (-) 1014 | 0.004377 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (+) 1015 | -0.004016 |
|
||
| 1 1 3 2 | 8 8 1 2 | 25 31 | (-) 1015 | 0.004215 |
|
||
| 1 1 3 2 | 1 8 2 2 | 26 31 | (+) 1016 | 0.004268 |
|
||
| 1 1 3 2 | 2 8 2 2 | 27 31 | (+) 1017 | 0.004705 |
|
||
| 1 1 3 2 | 4 8 2 2 | 29 31 | (-) 1019 | 0.003968 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 13 | (-) 1295 | -0.009123 |
|
||
| 4 1 1 1 | 1 8 3 2 | 3 16 | (-) 1347 | 0.003260 |
|
||
| 4 1 1 1 | 1 3 1 4 | 1 27 | (+) 1532 | -0.003025 |
|
||
| 4 1 1 1 | 1 3 2 4 | 2 27 | (+) 1533 | -0.005106 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (+) 1534 | -0.006173 |
|
||
| 4 1 1 1 | 1 3 3 4 | 3 27 | (-) 1534 | -0.009123 |
|
||
| 4 1 1 1 | 1 4 1 4 | 1 28 | (-) 1549 | 0.010744 |
|
||
| 4 1 1 1 | 1 2 4 5 | 4 34 | (-) 1654 | -0.002687 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (+) 1538 | -0.003307 |
|
||
| 3 1 2 1 | 2 3 1 4 | 7 27 | (-) 1538 | 0.005563 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (+) 1540 | 0.004288 |
|
||
| 3 1 2 1 | 1 3 2 4 | 9 27 | (-) 1540 | -0.003994 |
|
||
| 3 1 2 1 | 3 3 2 4 | 11 27 | (-) 1542 | 0.003260 |
|
||
| 3 1 2 1 | 3 6 1 4 | 8 30 | (+) 1590 | -0.003383 |
|
||
| 3 1 2 1 | 2 6 2 4 | 10 30 | (+) 1592 | -0.004431 |
|
||
| 3 1 2 1 | 3 6 2 4 | 11 30 | (+) 1593 | -0.003509 |
|
||
| 3 1 2 1 | 1 7 2 4 | 9 31 | (-) 1608 | -0.004861 |
|
||
| 3 1 2 1 | 1 1 2 5 | 9 33 | (+) 1642 | -0.003068 |
|
||
| 3 1 2 1 | 1 1 2 5 | 9 33 | (-) 1642 | 0.004353 |
|
||
| 3 1 2 1 | 2 1 2 5 | 10 33 | (+) 1643 | -0.004107 |
|
||
| 3 1 2 1 | 2 1 2 5 | 10 33 | (-) 1643 | 0.003939 |
|
||
| 3 1 2 1 | 2 2 2 5 | 10 34 | (-) 1660 | -0.004162 |
|
||
| 2 1 3 1 | 2 4 1 2 | 13 12 | (-) 1289 | 0.009123 |
|
||
| 2 1 3 1 | 3 7 1 2 | 14 15 | (-) 1341 | -0.003260 |
|
||
| 2 1 3 1 | 2 2 2 4 | 16 26 | (-) 1530 | 0.003719 |
|
||
| 2 1 3 1 | 3 2 2 4 | 17 26 | (+) 1531 | 0.003818 |
|
||
| 2 1 3 1 | 3 5 2 4 | 17 29 | (-) 1582 | -0.003186 |
|
||
| 2 1 3 1 | 2 6 1 4 | 13 30 | (+) 1595 | -0.004559 |
|
||
| 4 2 1 2 | 1 2 5 2 | 5 45 | (-) 1842 | -0.003719 |
|
||
| 3 2 2 2 | 1 2 1 2 | 6 45 | (+) 1843 | -0.003818 |
|
||
| 3 2 2 2 | 2 2 1 2 | 7 45 | (+) 1844 | 0.003025 |
|
||
| 3 2 2 2 | 3 2 1 2 | 8 45 | (+) 1845 | 0.005106 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (+) 1846 | -0.006173 |
|
||
| 3 2 2 2 | 1 2 2 2 | 9 45 | (-) 1846 | -0.009123 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (+) 1850 | 0.003307 |
|
||
| 2 2 3 2 | 2 2 1 2 | 13 45 | (-) 1850 | -0.005563 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (+) 1852 | -0.004288 |
|
||
| 2 2 3 2 | 1 2 2 2 | 15 45 | (-) 1852 | 0.003994 |
|
||
| 2 2 3 2 | 3 2 2 2 | 17 45 | (-) 1854 | 0.003260 |
|
||
| 2 2 3 2 | 2 3 1 2 | 13 46 | (-) 1867 | -0.010744 |
|
||
| 4 3 1 3 | 1 3 2 1 | 2 49 | (+) 1907 | 0.004559 |
|
||
| 3 3 2 3 | 1 2 1 1 | 6 48 | (-) 1894 | 0.003186 |
|
||
| 3 3 2 3 | 1 3 2 1 | 9 49 | (-) 1914 | 0.004861 |
|
||
| 3 3 2 3 | 2 3 2 2 | 10 52 | (-) 1966 | 0.004162 |
|
||
| 2 3 3 3 | 3 2 1 1 | 14 48 | (+) 1902 | 0.003383 |
|
||
| 2 3 3 3 | 2 2 2 1 | 16 48 | (+) 1904 | 0.004431 |
|
||
| 2 3 3 3 | 3 2 2 1 | 17 48 | (+) 1905 | 0.003509 |
|
||
| 2 3 3 3 | 1 2 2 2 | 15 51 | (+) 1954 | 0.003068 |
|
||
| 2 3 3 3 | 1 2 2 2 | 15 51 | (-) 1954 | -0.004353 |
|
||
| 2 3 3 3 | 2 2 2 2 | 16 51 | (+) 1955 | 0.004107 |
|
||
| 2 3 3 3 | 2 2 2 2 | 16 51 | (-) 1955 | -0.003939 |
|
||
| 2 3 3 3 | 2 3 2 2 | 16 52 | (-) 1972 | 0.002687 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9989
|
||
|
||
|
||
Printed all single excitations greater than 0.199553
|
||
|
||
|
||
Printed all double excitations greater than 0.002674
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 24.4549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.6067 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0897 % / 0.3037 %
|
||
|
||
||T1||/||T2|| : 15.9132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 2 2 | 16 | | 0.700965 |
|
||
| 3 2 | 2 2 | 10 | | 0.700965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 2 2 4 | 33 11 | (-) 363 | -0.015216 |
|
||
| 3 1 1 2 | 2 2 4 1 | 11 17 | (-) 539 | 0.015216 |
|
||
| 1 1 3 2 | 3 3 2 2 | 28 26 | (-) 853 | -0.012617 |
|
||
| 1 1 3 2 | 7 7 1 2 | 24 30 | (-) 981 | -0.012617 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.199606
|
||
|
||
|
||
Printed all double excitations greater than 0.012543
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2365590020843342
|
||
Iter. 1: Coupled cluster CCSD energy : -460.2486248971796385
|
||
Iter. 2: Coupled cluster CCSD energy : -460.2519767018810626
|
||
Iter. 3: Coupled cluster CCSD energy : -460.2521583423010725
|
||
Iter. 4: Coupled cluster CCSD energy : -460.2521688584855610
|
||
Iter. 5: Coupled cluster CCSD energy : -460.2521593814659582
|
||
Iter. 6: Coupled cluster CCSD energy : -460.2521598170199582
|
||
Iter. 7: Coupled cluster CCSD energy : -460.2521598182787557
|
||
|
||
CCSD energy converged to within 0.10D-07 is -460.252159818279
|
||
Final 2-norm of the CC vector function: 7.12581394D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0781594409
|
||
|
||
Total RSTAR energy: -460.2365590021
|
||
|
||
Total CCSD energy: -460.2521598183
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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 0.4411543112 12.0044194569
|
||
2 0.7027768196 19.1235300515
|
||
3 0.7965725462 21.6758416051
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.811005507117898
|
||
@@ 1 2 -459.549382998695592
|
||
@@ 1 3 -459.455587272102207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0044 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0529 %
|
||
|
||
Double Excitation Contribution : 3.9471 %
|
||
|
||
||T1||/||T2|| : 4.9330
|
||
|
||
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 | 33 | | 0.967273 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.046852 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.095053 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.056308 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.041886 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.041886 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.196013
|
||
|
||
Printed all double excitations greater than 0.039735
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.1235 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 65.8534 %
|
||
|
||
Double Excitation Contribution : 34.1466 %
|
||
|
||
||T1||/||T2|| : 1.3887
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | -0.772152 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.119212 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.200383 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.173894 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.248631 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.130529 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.248631 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.130529 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9157
|
||
|
||
Printed all single excitations greater than 0.162300
|
||
|
||
Printed all double excitations greater than 0.116870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.6758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2373 %
|
||
|
||
Double Excitation Contribution : 5.7627 %
|
||
|
||
||T1||/||T2|| : 4.0439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 5 | 34 | | 0.927222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.128717 |
|
||
| 1 1 1 1 | 4 1 5 5 | 36 33 | 663 | 0.054108 |
|
||
| 1 1 1 1 | 6 1 5 5 | 38 33 | 736 | -0.065312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9399
|
||
|
||
Printed all single excitations greater than 0.194152
|
||
|
||
Printed all double excitations greater than 0.048011
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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 0.3043054922 8.2805736650
|
||
2 0.6858272344 18.6623083774
|
||
3 0.6993767113 19.0310083985
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.947854326094102
|
||
@@ 1 2 -459.566332583861879
|
||
@@ 1 3 -459.552783106987249
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3972 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1148 % / 0.4880 %
|
||
|
||
||T1||/||T2|| : 12.8412
|
||
|
||
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 | 33 | | 0.966481 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.020943 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.024749 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.019827 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.019827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9674
|
||
|
||
|
||
Printed all single excitations greater than 0.199396
|
||
|
||
|
||
Printed all double excitations greater than 0.015528
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.6623 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7452 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0933 % / 2.1615 %
|
||
|
||
||T1||/||T2|| : 6.5841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | -0.759669 |
|
||
| 1 1 | 2 5 | 34 | | 0.496113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.045140 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.030573 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.030573 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.034198 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.039752 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.039752 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.034198 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.039752 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.039752 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9142
|
||
|
||
|
||
Printed all single excitations greater than 0.197732
|
||
|
||
|
||
Printed all double excitations greater than 0.030032
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.0310 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5956 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1497 % / 1.2547 %
|
||
|
||
||T1||/||T2|| : 8.3788
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.404973 |
|
||
| 1 1 | 2 5 | 34 | | 0.850215 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.046350 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.024157 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.024157 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.025076 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.025076 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.025076 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.025076 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9448
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.023701
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.2488264571 6.7709123250
|
||
2 0.6324478807 17.2097822735
|
||
3 0.7795679504 21.2131230171
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.003333361206671
|
||
@@ 2 2 -459.619711937615762
|
||
@@ 2 3 -459.472591867843335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2153 %
|
||
|
||
Double Excitation Contribution : 5.7847 %
|
||
|
||
||T1||/||T2|| : 4.0357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.959807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.154595 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.051075 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.067637 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.194129
|
||
|
||
Printed all double excitations greater than 0.048103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8624 %
|
||
|
||
Double Excitation Contribution : 6.1376 %
|
||
|
||
||T1||/||T2|| : 3.9106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.955929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.057933 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.056861 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.052630 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.137225 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.074301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193765
|
||
|
||
Printed all double excitations greater than 0.049548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.9944 %
|
||
|
||
Double Excitation Contribution : 84.0056 %
|
||
|
||
||T1||/||T2|| : 0.4363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.158277 |
|
||
| 1 2 | 3 2 | 26 | | 0.329055 |
|
||
| 1 2 | 6 2 | 29 | | 0.116291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.844095 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.199730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
Printed all single excitations greater than 0.079986
|
||
|
||
Printed all double excitations greater than 0.183309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.2272577653 6.1839983654
|
||
2 0.6137440374 16.7008248093
|
||
3 0.7282185929 19.8158359198
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.024902053009782
|
||
@@ 2 2 -459.638415780842081
|
||
@@ 2 3 -459.523941225396015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1412 % / 1.1296 %
|
||
|
||
||T1||/||T2|| : 8.8141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.977445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.065301 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.024869 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.025651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2790 % / 1.3085 %
|
||
|
||
||T1||/||T2|| : 7.8735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.971978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.027479 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.037141 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.068755 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.033944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198406
|
||
|
||
|
||
Printed all double excitations greater than 0.025199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.5504 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6588 % / 70.7908 %
|
||
|
||
||T1||/||T2|| : 0.6167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.213050 |
|
||
| 1 2 | 3 2 | 26 | | 0.384559 |
|
||
| 1 2 | 6 2 | 29 | | 0.230044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.778163 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | 0.176469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
|
||
Printed all single excitations greater than 0.104977
|
||
|
||
|
||
Printed all double excitations greater than 0.170235
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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 0.2488264571 6.7709123250
|
||
2 0.6324478807 17.2097822735
|
||
3 0.7795679504 21.2131230171
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.003333361206671
|
||
@@ 3 2 -459.619711937615762
|
||
@@ 3 3 -459.472591867843335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7709 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.2153 %
|
||
|
||
Double Excitation Contribution : 5.7847 %
|
||
|
||
||T1||/||T2|| : 4.0357
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.959807 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.067637 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.154595 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.051075 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.194129
|
||
|
||
Printed all double excitations greater than 0.048103
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.8624 %
|
||
|
||
Double Excitation Contribution : 6.1376 %
|
||
|
||
||T1||/||T2|| : 3.9106
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.955929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.057933 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.056861 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.052630 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.137225 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.074301 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.193765
|
||
|
||
Printed all double excitations greater than 0.049548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.2131 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 15.9944 %
|
||
|
||
Double Excitation Contribution : 84.0056 %
|
||
|
||
||T1||/||T2|| : 0.4363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.158277 |
|
||
| 1 3 | 3 2 | 28 | | 0.329055 |
|
||
| 1 3 | 6 2 | 31 | | 0.116291 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.844095 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.199730 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9483
|
||
|
||
Printed all single excitations greater than 0.079986
|
||
|
||
Printed all double excitations greater than 0.183309
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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 0.2272577653 6.1839983654
|
||
2 0.6137440374 16.7008248093
|
||
3 0.7282185929 19.8158359198
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.024902053009782
|
||
@@ 3 2 -459.638415780842081
|
||
@@ 3 3 -459.523941225396015
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7292 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1412 % / 1.1296 %
|
||
|
||
||T1||/||T2|| : 8.8141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.977445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.065301 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.024869 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.025651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.198725
|
||
|
||
|
||
Printed all double excitations greater than 0.022546
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7008 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4125 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2790 % / 1.3085 %
|
||
|
||
||T1||/||T2|| : 7.8735
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.971978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.027479 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.037141 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.068755 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.033944 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9761
|
||
|
||
|
||
Printed all single excitations greater than 0.198406
|
||
|
||
|
||
Printed all double excitations greater than 0.025199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.8158 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 27.5504 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6588 % / 70.7908 %
|
||
|
||
||T1||/||T2|| : 0.6167
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.213050 |
|
||
| 1 3 | 3 2 | 28 | | 0.384559 |
|
||
| 1 3 | 6 2 | 31 | | 0.230044 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.778163 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | 0.176469 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9396
|
||
|
||
|
||
Printed all single excitations greater than 0.104977
|
||
|
||
|
||
Printed all double excitations greater than 0.170235
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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 0.7608239237 20.7030721043
|
||
2 0.8455060051 23.0073887573
|
||
3 0.8495878683 23.1184619035
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.491335894563747
|
||
@@ 4 2 -459.406653813152332
|
||
@@ 4 3 -459.402571950013737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.0310 %
|
||
|
||
Double Excitation Contribution : 97.9690 %
|
||
|
||
||T1||/||T2|| : 0.1440
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.089489 |
|
||
| 2 3 | 2 2 | 16 | | -0.046167 |
|
||
| 3 2 | 1 2 | 9 | | -0.089489 |
|
||
| 3 2 | 2 2 | 10 | | -0.046167 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.921909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9328
|
||
|
||
Printed all single excitations greater than 0.028502
|
||
|
||
Printed all double excitations greater than 0.197959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9015 %
|
||
|
||
Double Excitation Contribution : 3.0985 %
|
||
|
||
||T1||/||T2|| : 5.5922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.695803 |
|
||
| 3 2 | 1 2 | 9 | | 0.695803 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038300 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038300 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038300 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196877
|
||
|
||
Printed all double excitations greater than 0.035205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.1185 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3289 %
|
||
|
||
Double Excitation Contribution : 3.6711 %
|
||
|
||
||T1||/||T2|| : 5.1225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.693024 |
|
||
| 3 2 | 1 2 | 9 | | 0.693024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.093492 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
Printed all single excitations greater than 0.196295
|
||
|
||
Printed all double excitations greater than 0.038320
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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 0.7060919859 19.2137403172
|
||
2 0.8101182859 22.0444399321
|
||
3 0.8484783964 23.0882716388
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.546067832331971
|
||
@@ 4 2 -459.442041532416454
|
||
@@ 4 3 -459.403681421860995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.5640 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3888 % / 96.0472 %
|
||
|
||
||T1||/||T2|| : 0.1922
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.114076 |
|
||
| 2 3 | 2 2 | 16 | | -0.069066 |
|
||
| 3 2 | 1 2 | 9 | | 0.114076 |
|
||
| 3 2 | 2 2 | 10 | | 0.069066 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.913217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9325
|
||
|
||
|
||
Printed all single excitations greater than 0.037757
|
||
|
||
|
||
Printed all double excitations greater than 0.196404
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0444 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3198 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0999 % / 0.5803 %
|
||
|
||
||T1||/||T2|| : 12.0833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703253 |
|
||
| 3 2 | 1 2 | 9 | | 0.703253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018341 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
|
||
Printed all single excitations greater than 0.199319
|
||
|
||
|
||
Printed all double excitations greater than 0.016495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0279 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1403 % / 0.8318 %
|
||
|
||
||T1||/||T2|| : 10.0931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.702921 |
|
||
| 3 2 | 1 2 | 9 | | -0.702921 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.030098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9945
|
||
|
||
|
||
Printed all single excitations greater than 0.199026
|
||
|
||
|
||
Printed all double excitations greater than 0.019719
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 52
|
||
Number of t2 amplitudes : 2653
|
||
Total number of amplitudes in ccsd : 2705
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -460.2521598182787557
|
||
Iter. 1: Coupled cluster CC3 energy : -460.2547468969326587
|
||
Iter. 2: Coupled cluster CC3 energy : -460.2549458779951124
|
||
Iter. 3: Coupled cluster CC3 energy : -460.2550266978653326
|
||
Iter. 4: Coupled cluster CC3 energy : -460.2550289138378048
|
||
Iter. 5: Coupled cluster CC3 energy : -460.2550266819528701
|
||
Iter. 6: Coupled cluster CC3 energy : -460.2550262035418314
|
||
Iter. 7: Coupled cluster CC3 energy : -460.2550260757319620
|
||
Iter. 8: Coupled cluster CC3 energy : -460.2550260849732240
|
||
|
||
CC3 energy converged to within 0.10D-07 is -460.255026084973
|
||
Final 2-norm of the CC vector function: 5.44361629D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -460.0781594409
|
||
|
||
Total RSTAR energy: -460.2521598183
|
||
|
||
Total CC3 energy: -460.2550260850
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 2705
|
||
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= 0.796573
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4380911396 11.9210663194
|
||
2 0.6634169132 18.0524925173
|
||
3 0.7740638835 21.0633497376
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.816934945345110
|
||
@@ 1 2 -459.591609171744381
|
||
@@ 1 3 -459.480962201451746
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9211 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4793 %
|
||
|
||
Double Excitation Contribution : 4.5207 %
|
||
|
||
||T1||/||T2|| : 4.5957
|
||
|
||
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 | 33 | | 0.964403 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.045788 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.049520 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.108776 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.059270 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.044003 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.044003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9766
|
||
|
||
Printed all single excitations greater than 0.195427
|
||
|
||
Printed all double excitations greater than 0.042524
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0525 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 42.0708 %
|
||
|
||
Double Excitation Contribution : 57.9292 %
|
||
|
||
||T1||/||T2|| : 0.8522
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | -0.612071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.240997 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.168416 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.405550 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.167326 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.405551 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.167327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9198
|
||
|
||
Printed all single excitations greater than 0.129724
|
||
|
||
Printed all double excitations greater than 0.152222
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 48.9057 %
|
||
|
||
Double Excitation Contribution : 51.0943 %
|
||
|
||
||T1||/||T2|| : 0.9783
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | -0.634292 |
|
||
| 1 1 | 2 5 | 34 | | 0.183113 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.222341 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.220655 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.370682 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | 0.370890 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8994
|
||
|
||
Printed all single excitations greater than 0.139865
|
||
|
||
Printed all double excitations greater than 0.142961
|
||
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= 0.774064
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438131 11.922139
|
||
2 0.663943 18.066803
|
||
3 0.667136 18.153699
|
||
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= 0.667136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438306 11.926903
|
||
2 0.666256 18.129761
|
||
3 0.671586 18.274785
|
||
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= 0.671586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438299 11.926730
|
||
2 0.666166 18.127295
|
||
3 0.671413 18.270087
|
||
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= 0.671413
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438300 11.926736
|
||
2 0.666168 18.127359
|
||
3 0.671419 18.270250
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 5 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.583606744270298
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5088 %
|
||
|
||
Double Excitation Contribution : 4.4912 %
|
||
|
||
||T1||/||T2|| : 4.6115
|
||
|
||
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 | 33 | | 0.964557 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.045395 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.049395 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.108097 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.059170 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043912 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195457
|
||
|
||
Printed all double excitations greater than 0.042385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.5074 %
|
||
|
||
Double Excitation Contribution : 56.4926 %
|
||
|
||
||T1||/||T2|| : 0.8776
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | -0.622718 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.239844 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.169950 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.396499 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.166487 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.396499 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.166487 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9187
|
||
|
||
Printed all single excitations greater than 0.131920
|
||
|
||
Printed all double excitations greater than 0.150323
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.8775 %
|
||
|
||
Double Excitation Contribution : 99.1225 %
|
||
|
||
||T1||/||T2|| : 0.0941
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 2 | 1 2 | 44 | | -0.050072 |
|
||
| 2 2 | 2 2 | 45 | | -0.043169 |
|
||
| 3 3 | 1 2 | 50 | | 0.050073 |
|
||
| 3 3 | 2 2 | 51 | | 0.043169 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | 0.636526 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | 0.214709 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.636527 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.214710 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.018735
|
||
|
||
Printed all double excitations greater than 0.199121
|
||
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= 0.666168
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438307 11.926928
|
||
2 0.666276 18.130292
|
||
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= 0.666276
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438306 11.926924
|
||
2 0.666275 18.130253
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.588751542822820
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9269 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5094 %
|
||
|
||
Double Excitation Contribution : 4.4906 %
|
||
|
||
||T1||/||T2|| : 4.6118
|
||
|
||
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 | 33 | | 0.964561 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.045386 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.049394 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.108085 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.059170 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043910 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043910 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195458
|
||
|
||
Printed all double excitations greater than 0.042382
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.1303 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 43.5593 %
|
||
|
||
Double Excitation Contribution : 56.4407 %
|
||
|
||
||T1||/||T2|| : 0.8785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | -0.623102 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.239728 |
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | 594 | 0.169973 |
|
||
| 1 1 2 2 | 1 1 2 2 | 24 24 | 1678 | -0.396183 |
|
||
| 1 1 2 2 | 2 1 2 2 | 25 24 | 1702 | -0.166494 |
|
||
| 1 1 3 3 | 1 1 2 2 | 26 26 | 2290 | -0.396183 |
|
||
| 1 1 3 3 | 2 1 2 2 | 27 26 | 2316 | -0.166494 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9187
|
||
|
||
Printed all single excitations greater than 0.131999
|
||
|
||
Printed all double excitations greater than 0.150254
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438306
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438648 11.936230
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.438648
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.438648 11.936220
|
||
|
||
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 -459.816378042957581
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9362 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5575 %
|
||
|
||
Double Excitation Contribution : 4.4425 %
|
||
|
||
||T1||/||T2|| : 4.6379
|
||
|
||
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 | 33 | | 0.964808 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | 553 | -0.044809 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | 586 | -0.049197 |
|
||
| 1 1 1 1 | 1 1 5 5 | 33 33 | 561 | 0.106903 |
|
||
| 1 1 1 1 | 3 1 5 5 | 35 33 | 628 | -0.058990 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | 1015 | 0.043757 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | 1300 | 0.043757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.195507
|
||
|
||
Printed all double excitations greater than 0.042155
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5358
|
||
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= 0.699377
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3040417935 8.2733980600
|
||
2 0.6825513807 18.5731678622
|
||
3 0.6980429472 18.9947148309
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -459.950984291428597
|
||
@@ 1 2 -459.572474704311219
|
||
@@ 1 3 -459.556983137788507
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1208 % / 0.5314 %
|
||
|
||
||T1||/||T2|| : 12.3423
|
||
|
||
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 | 33 | | 0.966505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023087 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026239 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020556 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.016151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1584 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1081 % / 2.7335 %
|
||
|
||
||T1||/||T2|| : 5.8473
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | -0.781973 |
|
||
| 1 1 | 2 5 | 34 | | 0.450828 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.053908 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034787 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034787 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.037183 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.045195 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.045195 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.037183 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.045195 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.045195 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9116
|
||
|
||
|
||
Printed all single excitations greater than 0.197138
|
||
|
||
|
||
Printed all double excitations greater than 0.033714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4109 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1702 % / 1.4189 %
|
||
|
||
||T1||/||T2|| : 7.8695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.380937 |
|
||
| 1 1 | 2 5 | 34 | | 0.863571 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.051642 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.025223 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.025223 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.026219 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.026219 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.026219 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.026219 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
|
||
Printed all single excitations greater than 0.198405
|
||
|
||
|
||
Printed all double excitations greater than 0.025212
|
||
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= 0.698043
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304042 8.273405
|
||
2 0.682551 18.573165
|
||
3 0.698042 18.994702
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -459.556983596264786
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2734 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3478 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1208 % / 0.5314 %
|
||
|
||
||T1||/||T2|| : 12.3423
|
||
|
||
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 | 33 | | 0.966505 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023087 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026239 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020556 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.016151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5732 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1582 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1081 % / 2.7337 %
|
||
|
||
||T1||/||T2|| : 5.8471
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | -0.781999 |
|
||
| 1 1 | 2 5 | 34 | | 0.450770 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.053909 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034789 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034789 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.037184 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.045197 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.045197 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.037184 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.045197 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.045197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9116
|
||
|
||
|
||
Printed all single excitations greater than 0.197138
|
||
|
||
|
||
Printed all double excitations greater than 0.033715
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9947 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4110 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1702 % / 1.4188 %
|
||
|
||
||T1||/||T2|| : 7.8698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | 0.380892 |
|
||
| 1 1 | 2 5 | 34 | | 0.863596 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 5 5 | 34 33 | (-) 594 | -0.051640 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | 0.025221 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | 0.025221 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | -0.026216 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | 0.026216 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | -0.026216 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | 0.026216 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9474
|
||
|
||
|
||
Printed all single excitations greater than 0.198405
|
||
|
||
|
||
Printed all double excitations greater than 0.025211
|
||
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= 0.682551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304046 8.273523
|
||
2 0.682576 18.573847
|
||
|
||
Converged root to diff. -0.000025 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -459.572449736630176
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3479 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1207 % / 0.5314 %
|
||
|
||
||T1||/||T2|| : 12.3430
|
||
|
||
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 | 33 | | 0.966507 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.023082 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026238 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020556 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9676
|
||
|
||
|
||
Printed all single excitations greater than 0.199347
|
||
|
||
|
||
Printed all double excitations greater than 0.016151
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5738 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1604 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1080 % / 2.7315 %
|
||
|
||
||T1||/||T2|| : 5.8495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 4 | 25 | | -0.782035 |
|
||
| 1 1 | 2 5 | 34 | | 0.450749 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.053872 |
|
||
| 2 1 2 1 | 2 1 2 5 | 45 33 | (-) 1023 | -0.034774 |
|
||
| 3 1 3 1 | 2 1 2 5 | 51 33 | (-) 1308 | -0.034774 |
|
||
| 1 2 2 1 | 1 2 2 5 | 24 14 | (-) 1668 | 0.037172 |
|
||
| 1 1 2 2 | 5 1 2 2 | 28 24 | (-) 1780 | 0.045182 |
|
||
| 4 1 3 2 | 1 1 2 2 | 33 24 | (-) 1930 | -0.045182 |
|
||
| 1 3 3 1 | 1 2 2 5 | 26 14 | (-) 2278 | 0.037172 |
|
||
| 1 4 3 2 | 1 1 2 2 | 26 17 | (-) 2281 | 0.045182 |
|
||
| 1 1 3 3 | 5 1 2 2 | 30 26 | (-) 2400 | -0.045182 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9116
|
||
|
||
|
||
Printed all single excitations greater than 0.197140
|
||
|
||
|
||
Printed all double excitations greater than 0.033702
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304046
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304243 8.278886
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.304243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.304243 8.278885
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -459.950782646494702
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2789 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3542 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1200 % / 0.5258 %
|
||
|
||
||T1||/||T2|| : 12.4034
|
||
|
||
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 | 33 | | 0.966497 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 5 4 | 33 25 | (-) 553 | -0.022773 |
|
||
| 1 1 1 1 | 2 1 5 4 | 34 25 | (-) 586 | -0.026053 |
|
||
| 2 1 2 1 | 2 1 2 4 | 45 25 | (-) 1015 | 0.020474 |
|
||
| 3 1 3 1 | 2 1 2 4 | 51 25 | (-) 1300 | 0.020474 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
|
||
Printed all single excitations greater than 0.199353
|
||
|
||
|
||
Printed all double excitations greater than 0.016073
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.779568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2450508405 6.6681725724
|
||
2 0.6294386025 17.1278956494
|
||
3 0.7208825081 19.6162108983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.009975244450345
|
||
@@ 2 2 -459.625587482465164
|
||
@@ 2 3 -459.534143576866597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0150 %
|
||
|
||
Double Excitation Contribution : 6.9850 %
|
||
|
||
||T1||/||T2|| : 3.6492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.953118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.180102 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.056485 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.072288 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.192889
|
||
|
||
Printed all double excitations greater than 0.052858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6165 %
|
||
|
||
Double Excitation Contribution : 7.3835 %
|
||
|
||
||T1||/||T2|| : 3.5417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.948947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061291 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.061364 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.055715 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.163121 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.080393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.192475
|
||
|
||
Printed all double excitations greater than 0.054345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0943 %
|
||
|
||
Double Excitation Contribution : 92.9057 %
|
||
|
||
||T1||/||T2|| : 0.2763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.171606 |
|
||
| 1 2 | 2 2 | 25 | | 0.090473 |
|
||
| 1 2 | 3 2 | 26 | | 0.137890 |
|
||
| 1 2 | 6 2 | 29 | | 0.105488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.902320 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.194740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.053270
|
||
|
||
Printed all double excitations greater than 0.192775
|
||
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= 0.720883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245147 6.670776
|
||
2 0.629485 17.129167
|
||
3 0.722342 19.655920
|
||
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= 0.722342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245145 6.670722
|
||
2 0.629486 17.129176
|
||
3 0.722306 19.654947
|
||
|
||
Converged root to diff. 0.000036 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.532720048398119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0464 %
|
||
|
||
Double Excitation Contribution : 6.9536 %
|
||
|
||
||T1||/||T2|| : 3.6580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.953295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.179424 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.056377 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.072208 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.192921
|
||
|
||
Printed all double excitations greater than 0.052739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6464 %
|
||
|
||
Double Excitation Contribution : 7.3536 %
|
||
|
||
||T1||/||T2|| : 3.5495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.949115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061313 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.061250 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.055657 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.162435 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.080278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.192506
|
||
|
||
Printed all double excitations greater than 0.054235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.1400 %
|
||
|
||
Double Excitation Contribution : 92.8600 %
|
||
|
||
||T1||/||T2|| : 0.2773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.171401 |
|
||
| 1 2 | 2 2 | 25 | | 0.090061 |
|
||
| 1 2 | 3 2 | 26 | | 0.139559 |
|
||
| 1 2 | 6 2 | 29 | | 0.105870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | -0.901683 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | -0.195294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.053442
|
||
|
||
Printed all double excitations greater than 0.192728
|
||
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= 0.629486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245288 6.674615
|
||
2 0.629560 17.131209
|
||
|
||
Converged root to diff. -0.000075 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.625465701173084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0936 %
|
||
|
||
Double Excitation Contribution : 6.9064 %
|
||
|
||
||T1||/||T2|| : 3.6714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.953560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.178419 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.056200 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.072059 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.192970
|
||
|
||
Printed all double excitations greater than 0.052560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6901 %
|
||
|
||
Double Excitation Contribution : 7.3099 %
|
||
|
||
||T1||/||T2|| : 3.5609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.949359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.061334 |
|
||
| 2 1 1 1 | 2 8 2 5 | 5 40 | 1292 | 0.061088 |
|
||
| 1 1 2 1 | 5 7 1 5 | 20 39 | 1274 | 0.055569 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | 1281 | 0.161441 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | 1282 | 0.080104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.192551
|
||
|
||
Printed all double excitations greater than 0.054074
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.245288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245825 6.689234
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.245825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245824 6.689217
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.009201858960012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2534 %
|
||
|
||
Double Excitation Contribution : 6.7466 %
|
||
|
||
||T1||/||T2|| : 3.7178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.954458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | 1229 | 0.175008 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | 1230 | 0.055599 |
|
||
| 4 1 3 1 | 1 5 2 5 | 33 37 | 1221 | 0.071555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.193136
|
||
|
||
Printed all double excitations greater than 0.051948
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.728219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2246565740 6.1132163500
|
||
2 0.6114432019 16.6382158896
|
||
3 0.6690898556 18.2068611304
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -460.030369510989090
|
||
@@ 2 2 -459.643582883069769
|
||
@@ 2 3 -459.585936229423226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1553 % / 1.3560 %
|
||
|
||
||T1||/||T2|| : 8.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.975723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.076529 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027436 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3900 % / 1.5948 %
|
||
|
||
||T1||/||T2|| : 7.0272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.969733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.029422 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.047575 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.081335 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.037300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.2554 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6936 % / 80.0510 %
|
||
|
||
||T1||/||T2|| : 0.4726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.241735 |
|
||
| 1 2 | 2 2 | 25 | | 0.126272 |
|
||
| 1 2 | 3 2 | 26 | | 0.229286 |
|
||
| 1 2 | 6 2 | 29 | | 0.210762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.839609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
Printed all single excitations greater than 0.085453
|
||
|
||
|
||
Printed all double excitations greater than 0.180825
|
||
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= 0.669090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224726 6.115111
|
||
2 0.611475 16.639094
|
||
3 0.670527 18.245979
|
||
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= 0.670527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224726 6.115096
|
||
2 0.611478 16.639156
|
||
3 0.670496 18.245125
|
||
|
||
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -459.584530065955505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1550 % / 1.3500 %
|
||
|
||
||T1||/||T2|| : 8.0899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.975772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.076219 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027383 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198489
|
||
|
||
|
||
Printed all double excitations greater than 0.024535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3866 % / 1.5882 %
|
||
|
||
||T1||/||T2|| : 7.0454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.969795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.029395 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.047278 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.081049 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.037228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198015
|
||
|
||
|
||
Printed all double excitations greater than 0.028106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.3305 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6988 % / 79.9707 %
|
||
|
||
||T1||/||T2|| : 0.4738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.241340 |
|
||
| 1 2 | 2 2 | 25 | | 0.125405 |
|
||
| 1 2 | 3 2 | 26 | | 0.230906 |
|
||
| 1 2 | 6 2 | 29 | | 0.211387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | 0.838813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9357
|
||
|
||
|
||
Printed all single excitations greater than 0.085628
|
||
|
||
|
||
Printed all double excitations greater than 0.180742
|
||
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= 0.611478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224793 6.116942
|
||
2 0.611510 16.640045
|
||
|
||
Converged root to diff. -0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -459.643515655598321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1545 % / 1.3453 %
|
||
|
||
||T1||/||T2|| : 8.1039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.975813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.076010 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027347 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.027116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198494
|
||
|
||
|
||
Printed all double excitations greater than 0.024494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3833 % / 1.5815 %
|
||
|
||
||T1||/||T2|| : 7.0638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 2 2 | 25 | | 0.969850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 2 1 | 4 7 1 5 | 19 39 | (-) 1273 | -0.029363 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (+) 1281 | 0.046975 |
|
||
| 1 1 2 1 | 4 7 2 5 | 27 39 | (-) 1281 | -0.080737 |
|
||
| 1 1 2 1 | 5 7 2 5 | 28 39 | (-) 1282 | -0.037162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198025
|
||
|
||
|
||
Printed all double excitations greater than 0.028034
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225200 6.128004
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.225200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225200 6.128002
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -460.029826132960977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1527 % / 1.3128 %
|
||
|
||
||T1||/||T2|| : 8.1998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 2 | 24 | | 0.976059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 3 5 | 8 38 | (-) 1229 | -0.074360 |
|
||
| 2 1 1 1 | 3 6 3 5 | 9 38 | (-) 1230 | -0.027046 |
|
||
| 1 1 2 1 | 4 6 1 5 | 19 38 | (-) 1240 | -0.026904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
|
||
Printed all double excitations greater than 0.024211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 2310
|
||
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= 0.779568
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2450508405 6.6681725724
|
||
2 0.6294386025 17.1278956494
|
||
3 0.7208825081 19.6162108983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.009975244450345
|
||
@@ 3 2 -459.625587482465164
|
||
@@ 3 3 -459.534143576866597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0150 %
|
||
|
||
Double Excitation Contribution : 6.9850 %
|
||
|
||
||T1||/||T2|| : 3.6492
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.953118 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.072288 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.180102 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.056485 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.192889
|
||
|
||
Printed all double excitations greater than 0.052858
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1279 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6165 %
|
||
|
||
Double Excitation Contribution : 7.3835 %
|
||
|
||
||T1||/||T2|| : 3.5417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.948947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061291 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.061364 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.055715 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.163121 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.080393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.192475
|
||
|
||
Printed all double excitations greater than 0.054345
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.0943 %
|
||
|
||
Double Excitation Contribution : 92.9057 %
|
||
|
||
||T1||/||T2|| : 0.2763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.171606 |
|
||
| 1 3 | 2 2 | 27 | | 0.090473 |
|
||
| 1 3 | 3 2 | 28 | | 0.137890 |
|
||
| 1 3 | 6 2 | 31 | | 0.105488 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.902320 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.194740 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9591
|
||
|
||
Printed all single excitations greater than 0.053270
|
||
|
||
Printed all double excitations greater than 0.192775
|
||
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= 0.720883
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245147 6.670776
|
||
2 0.629485 17.129167
|
||
3 0.722342 19.655920
|
||
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= 0.722342
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245145 6.670722
|
||
2 0.629486 17.129176
|
||
3 0.722306 19.654947
|
||
|
||
Converged root to diff. 0.000036 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.532720048398119
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0464 %
|
||
|
||
Double Excitation Contribution : 6.9536 %
|
||
|
||
||T1||/||T2|| : 3.6580
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.953295 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.072208 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.179424 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.056377 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.192921
|
||
|
||
Printed all double excitations greater than 0.052739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1292 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6464 %
|
||
|
||
Double Excitation Contribution : 7.3536 %
|
||
|
||
||T1||/||T2|| : 3.5495
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.949115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061313 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.061250 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.055657 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.162435 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.080278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.192506
|
||
|
||
Printed all double excitations greater than 0.054235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.6549 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.1400 %
|
||
|
||
Double Excitation Contribution : 92.8600 %
|
||
|
||
||T1||/||T2|| : 0.2773
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.171401 |
|
||
| 1 3 | 2 2 | 27 | | 0.090061 |
|
||
| 1 3 | 3 2 | 28 | | 0.139559 |
|
||
| 1 3 | 6 2 | 31 | | 0.105870 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | -0.901683 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | -0.195294 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9588
|
||
|
||
Printed all single excitations greater than 0.053442
|
||
|
||
Printed all double excitations greater than 0.192728
|
||
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= 0.629486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245288 6.674615
|
||
2 0.629560 17.131209
|
||
|
||
Converged root to diff. -0.000075 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.625465701173141
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6746 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.0936 %
|
||
|
||
Double Excitation Contribution : 6.9064 %
|
||
|
||
||T1||/||T2|| : 3.6714
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.953560 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.072059 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.178419 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.056200 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.192970
|
||
|
||
Printed all double excitations greater than 0.052560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1312 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6901 %
|
||
|
||
Double Excitation Contribution : 7.3099 %
|
||
|
||
||T1||/||T2|| : 3.5609
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.949359 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.061334 |
|
||
| 4 2 2 2 | 1 3 1 1 | 16 43 | 1402 | 0.061088 |
|
||
| 1 2 3 2 | 8 2 1 1 | 25 42 | 1378 | 0.055569 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | 1385 | 0.161441 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | 1386 | 0.080104 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9718
|
||
|
||
Printed all single excitations greater than 0.192551
|
||
|
||
Printed all double excitations greater than 0.054074
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.245288
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245825 6.689234
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.245825
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.245824 6.689217
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.009201858960012
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6892 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.2534 %
|
||
|
||
Double Excitation Contribution : 6.7466 %
|
||
|
||
||T1||/||T2|| : 3.7178
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.954458 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 2 1 2 1 | 5 41 | 1325 | 0.071555 |
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | 1333 | 0.175008 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | 1334 | 0.055599 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9746
|
||
|
||
Printed all single excitations greater than 0.193136
|
||
|
||
Printed all double excitations greater than 0.051948
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4587
|
||
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= 0.728219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.2246565740 6.1132163500
|
||
2 0.6114432019 16.6382158896
|
||
3 0.6690898556 18.2068611304
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -460.030369510989090
|
||
@@ 3 2 -459.643582883069769
|
||
@@ 3 3 -459.585936229423226
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1132 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1553 % / 1.3560 %
|
||
|
||
||T1||/||T2|| : 8.0725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.975723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.076529 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027436 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198483
|
||
|
||
|
||
Printed all double excitations greater than 0.024588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6382 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3900 % / 1.5948 %
|
||
|
||
||T1||/||T2|| : 7.0272
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.969733 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.029422 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.047575 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.081335 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.037300 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.2554 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6936 % / 80.0510 %
|
||
|
||
||T1||/||T2|| : 0.4726
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.241735 |
|
||
| 1 3 | 2 2 | 27 | | 0.126272 |
|
||
| 1 3 | 3 2 | 28 | | 0.229286 |
|
||
| 1 3 | 6 2 | 31 | | 0.210762 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.839609 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
Printed all single excitations greater than 0.085453
|
||
|
||
|
||
Printed all double excitations greater than 0.180825
|
||
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= 0.669090
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224726 6.115111
|
||
2 0.611475 16.639094
|
||
3 0.670527 18.245979
|
||
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= 0.670527
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224726 6.115096
|
||
2 0.611478 16.639156
|
||
3 0.670496 18.245125
|
||
|
||
Converged root to diff. 0.000031 for root 3 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -459.584530065955505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1151 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1550 % / 1.3500 %
|
||
|
||
||T1||/||T2|| : 8.0899
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.975772 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.076219 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027383 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027165 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198489
|
||
|
||
|
||
Printed all double excitations greater than 0.024535
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3866 % / 1.5882 %
|
||
|
||
||T1||/||T2|| : 7.0454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.969795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.029395 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.047278 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.081049 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.037228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198015
|
||
|
||
|
||
Printed all double excitations greater than 0.028106
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2451 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 18.3305 %
|
||
|
||
Double Excitation Contribution (+/-): 1.6988 % / 79.9707 %
|
||
|
||
||T1||/||T2|| : 0.4738
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.241340 |
|
||
| 1 3 | 2 2 | 27 | | 0.125405 |
|
||
| 1 3 | 3 2 | 28 | | 0.230906 |
|
||
| 1 3 | 6 2 | 31 | | 0.211387 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | 0.838813 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9357
|
||
|
||
|
||
Printed all single excitations greater than 0.085628
|
||
|
||
|
||
Printed all double excitations greater than 0.180742
|
||
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= 0.611478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.224793 6.116942
|
||
2 0.611510 16.640045
|
||
|
||
Converged root to diff. -0.000033 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -459.643515655598321
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1545 % / 1.3453 %
|
||
|
||
||T1||/||T2|| : 8.1039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.975813 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.076010 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027347 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.027116 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
|
||
Printed all single excitations greater than 0.198494
|
||
|
||
|
||
Printed all double excitations greater than 0.024494
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.6400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3833 % / 1.5815 %
|
||
|
||
||T1||/||T2|| : 7.0638
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 2 2 | 27 | | 0.969850 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 2 | 7 2 1 1 | 24 42 | (-) 1377 | -0.029363 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (+) 1385 | 0.046975 |
|
||
| 1 2 3 2 | 7 2 2 1 | 32 42 | (-) 1385 | -0.080737 |
|
||
| 1 2 3 2 | 8 2 2 1 | 33 42 | (-) 1386 | -0.037162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9755
|
||
|
||
|
||
Printed all single excitations greater than 0.198025
|
||
|
||
|
||
Printed all double excitations greater than 0.028034
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.224793
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225200 6.128004
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.225200
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.225200 6.128002
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -460.029826132960977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1280 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5345 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1527 % / 1.3128 %
|
||
|
||
||T1||/||T2|| : 8.1998
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 2 | 26 | | 0.976059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 2 | 1 1 5 1 | 13 41 | (-) 1333 | -0.074360 |
|
||
| 3 2 1 2 | 2 1 5 1 | 14 41 | (-) 1334 | -0.027046 |
|
||
| 1 2 3 2 | 5 1 2 1 | 30 41 | (-) 1350 | -0.026904 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
|
||
Printed all single excitations greater than 0.198529
|
||
|
||
|
||
Printed all double excitations greater than 0.024211
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 1990
|
||
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= 0.849588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6636881954 18.0598744812
|
||
2 0.8431082502 22.9421425258
|
||
3 0.8465379179 23.0354685328
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.591337889553643
|
||
@@ 4 2 -459.411917834809230
|
||
@@ 4 3 -459.408488167053235
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4375 %
|
||
|
||
Double Excitation Contribution : 99.5625 %
|
||
|
||
||T1||/||T2|| : 0.0663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.034682 |
|
||
| 2 3 | 2 2 | 16 | | -0.031240 |
|
||
| 3 2 | 1 2 | 9 | | -0.034682 |
|
||
| 3 2 | 2 2 | 10 | | -0.031240 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.947308 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.013229
|
||
|
||
Printed all double excitations greater than 0.199562
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9421 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6857 %
|
||
|
||
Double Excitation Contribution : 3.3143 %
|
||
|
||
||T1||/||T2|| : 5.4011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.695079 |
|
||
| 3 2 | 1 2 | 9 | | 0.695079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038900 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038900 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038900 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196658
|
||
|
||
Printed all double excitations greater than 0.036410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7361 %
|
||
|
||
Double Excitation Contribution : 3.2639 %
|
||
|
||
||T1||/||T2|| : 5.4441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694827 |
|
||
| 3 2 | 1 2 | 9 | | 0.694827 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037332 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037332 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.049412 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196709
|
||
|
||
Printed all double excitations greater than 0.036132
|
||
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= 0.846538
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.663833 18.063820
|
||
2 0.843111 22.942214
|
||
3 0.846541 23.035564
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.408484667883442
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0638 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4382 %
|
||
|
||
Double Excitation Contribution : 99.5618 %
|
||
|
||
||T1||/||T2|| : 0.0663
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.034729 |
|
||
| 2 3 | 2 2 | 16 | | -0.031238 |
|
||
| 3 2 | 1 2 | 9 | | -0.034729 |
|
||
| 3 2 | 2 2 | 10 | | -0.031238 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.947304 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.013239
|
||
|
||
Printed all double excitations greater than 0.199561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9422 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6857 %
|
||
|
||
Double Excitation Contribution : 3.3143 %
|
||
|
||
||T1||/||T2|| : 5.4011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.695079 |
|
||
| 3 2 | 1 2 | 9 | | 0.695079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038900 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038900 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038900 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196658
|
||
|
||
Printed all double excitations greater than 0.036410
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0356 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7358 %
|
||
|
||
Double Excitation Contribution : 3.2642 %
|
||
|
||
||T1||/||T2|| : 5.4438
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.694825 |
|
||
| 3 2 | 1 2 | 9 | | 0.694825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.037332 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | 0.037332 |
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.049451 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9853
|
||
|
||
Printed all single excitations greater than 0.196709
|
||
|
||
Printed all double excitations greater than 0.036134
|
||
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= 0.843111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.663995 18.068224
|
||
2 0.843114 22.942294
|
||
|
||
Converged root to diff. -0.000003 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.411912283617596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.0682 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4386 %
|
||
|
||
Double Excitation Contribution : 99.5614 %
|
||
|
||
||T1||/||T2|| : 0.0664
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.034744 |
|
||
| 2 3 | 2 2 | 16 | | -0.031256 |
|
||
| 3 2 | 1 2 | 9 | | -0.034744 |
|
||
| 3 2 | 2 2 | 10 | | -0.031256 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.947243 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
Printed all single excitations greater than 0.013245
|
||
|
||
Printed all double excitations greater than 0.199561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6857 %
|
||
|
||
Double Excitation Contribution : 3.3143 %
|
||
|
||
||T1||/||T2|| : 5.4011
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.695079 |
|
||
| 3 2 | 1 2 | 9 | | 0.695079 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 3 1 2 4 | 28 10 | 325 | -0.038900 |
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | 330 | 0.038900 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | 538 | -0.038900 |
|
||
| 3 1 1 2 | 1 7 4 2 | 10 30 | 967 | -0.038900 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9861
|
||
|
||
Printed all single excitations greater than 0.196658
|
||
|
||
Printed all double excitations greater than 0.036410
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.663995
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.671711 18.278177
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.671711
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.671406 18.269878
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.671406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.671418 18.270208
|
||
|
||
Converged root to diff. -0.000012 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.583608284542379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2702 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4844 %
|
||
|
||
Double Excitation Contribution : 99.5156 %
|
||
|
||
||T1||/||T2|| : 0.0698
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.037214 |
|
||
| 2 3 | 2 2 | 16 | | -0.032060 |
|
||
| 3 2 | 1 2 | 9 | | -0.037214 |
|
||
| 3 2 | 2 2 | 10 | | -0.032060 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | 849 | 0.945290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9478
|
||
|
||
Printed all single excitations greater than 0.013919
|
||
|
||
Printed all double excitations greater than 0.199515
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 3963
|
||
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= 0.848478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6076079106 16.5338523035
|
||
2 0.8076257801 21.9766154002
|
||
3 0.8458307214 23.0162247356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -459.647418174404891
|
||
@@ 4 2 -459.447400304870769
|
||
@@ 4 3 -459.409195363611673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5339 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2904 % / 98.7317 %
|
||
|
||
||T1||/||T2|| : 0.0994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.050799 |
|
||
| 2 3 | 2 2 | 16 | | -0.047859 |
|
||
| 3 2 | 1 2 | 9 | | 0.050799 |
|
||
| 3 2 | 2 2 | 10 | | 0.047859 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.944395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
|
||
Printed all single excitations greater than 0.019778
|
||
|
||
|
||
Printed all double excitations greater than 0.199020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9766 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1034 % / 0.6378 %
|
||
|
||
||T1||/||T2|| : 11.5723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703126 |
|
||
| 3 2 | 1 2 | 9 | | 0.703126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018646 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199257
|
||
|
||
|
||
Printed all double excitations greater than 0.017218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0162 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9562 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2060 % / 0.8378 %
|
||
|
||
||T1||/||T2|| : 9.7365
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.702893 |
|
||
| 3 2 | 1 2 | 9 | | -0.702893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.027391 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020434
|
||
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= 0.845831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.607738 16.537383
|
||
2 0.807628 21.976665
|
||
3 0.845833 23.016279
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -459.409193376764335
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5374 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.9789 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2904 % / 98.7307 %
|
||
|
||
||T1||/||T2|| : 0.0994
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.050851 |
|
||
| 2 3 | 2 2 | 16 | | -0.047857 |
|
||
| 3 2 | 1 2 | 9 | | 0.050851 |
|
||
| 3 2 | 2 2 | 10 | | 0.047857 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.944390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9495
|
||
|
||
|
||
Printed all single excitations greater than 0.019788
|
||
|
||
|
||
Printed all double excitations greater than 0.199019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2588 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1034 % / 0.6378 %
|
||
|
||
||T1||/||T2|| : 11.5723
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703126 |
|
||
| 3 2 | 1 2 | 9 | | 0.703126 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018646 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018646 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199257
|
||
|
||
|
||
Printed all double excitations greater than 0.017218
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.0163 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9561 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2060 % / 0.8379 %
|
||
|
||
||T1||/||T2|| : 9.7363
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.702893 |
|
||
| 3 2 | 1 2 | 9 | | -0.702893 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 4 1 2 | 24 27 | (+) 882 | 0.027392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
|
||
Printed all single excitations greater than 0.198953
|
||
|
||
|
||
Printed all double excitations greater than 0.020434
|
||
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= 0.807628
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.609577 16.587431
|
||
2 0.807666 21.977699
|
||
|
||
Converged root to diff. -0.000038 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -459.447360478436906
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.5874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2925 % / 98.7076 %
|
||
|
||
||T1||/||T2|| : 0.1005
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.051608 |
|
||
| 2 3 | 2 2 | 16 | | -0.048146 |
|
||
| 3 2 | 1 2 | 9 | | 0.051608 |
|
||
| 3 2 | 2 2 | 10 | | 0.048146 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.943817 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9491
|
||
|
||
|
||
Printed all single excitations greater than 0.020000
|
||
|
||
|
||
Printed all double excitations greater than 0.198998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2595 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1033 % / 0.6372 %
|
||
|
||
||T1||/||T2|| : 11.5774
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | 0.703128 |
|
||
| 3 2 | 1 2 | 9 | | 0.703128 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 3 1 | 8 1 2 4 | 33 10 | (-) 330 | -0.018639 |
|
||
| 3 1 1 2 | 1 2 4 1 | 10 17 | (-) 538 | 0.018639 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9947
|
||
|
||
|
||
Printed all single excitations greater than 0.199258
|
||
|
||
|
||
Printed all double excitations greater than 0.017211
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.609577
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.618029 16.817430
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.618029
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.617702 16.808535
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.617702
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.617715 16.808877
|
||
|
||
Converged root to diff. -0.000013 for root 1 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -459.637311193650760
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8089 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.1025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3005 % / 98.5970 %
|
||
|
||
||T1||/||T2|| : 0.1056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 2 | 15 | | -0.055311 |
|
||
| 2 3 | 2 2 | 16 | | -0.049335 |
|
||
| 3 2 | 1 2 | 9 | | 0.055311 |
|
||
| 3 2 | 2 2 | 10 | | 0.049335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 3 2 | 7 3 1 2 | 24 26 | (-) 849 | -0.941427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9472
|
||
|
||
|
||
Printed all single excitations greater than 0.021000
|
||
|
||
|
||
Printed all double excitations greater than 0.198894
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -460.0781594409
|
||
Total MP2 energy: -460.2359823619
|
||
Total CC2 energy: -460.2365590021
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4440657 | 12.08364 | 97461.157 | 97.66 |
|
||
| ^1A1 | 2 | 0.7918179 | 21.54646 | 173783.940 | 91.39 |
|
||
| ^1A1 | 3 | 0.8048965 | 21.90235 | 176654.353 | 97.19 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3045269 | 8.28660 | 66835.920 | 99.58 |
|
||
| ^3A1 | 2 | 0.6961893 | 18.94428 | 152795.897 | 99.51 |
|
||
| ^3A1 | 3 | 0.7170969 | 19.51320 | 157384.566 | 99.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2550936 | 6.94145 | 55986.572 | 96.96 |
|
||
| ^1B1 | 2 | 0.6399976 | 17.41522 | 140463.229 | 96.34 |
|
||
| ^1B1 | 3 | 0.8217050 | 22.35973 | 180343.400 | 97.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2305536 | 6.27368 | 50600.667 | 99.22 |
|
||
| ^3B1 | 2 | 0.6189446 | 16.84234 | 135842.645 | 98.90 |
|
||
| ^3B1 | 3 | 0.7899837 | 21.49655 | 173381.372 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2550936 | 6.94145 | 55986.572 | 96.96 |
|
||
| ^1B2 | 2 | 0.6399976 | 17.41522 | 140463.229 | 96.34 |
|
||
| ^1B2 | 3 | 0.8217050 | 22.35973 | 180343.400 | 97.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2305536 | 6.27368 | 50600.667 | 99.22 |
|
||
| ^3B2 | 2 | 0.6189446 | 16.84234 | 135842.645 | 98.90 |
|
||
| ^3B2 | 3 | 0.7899837 | 21.49655 | 173381.372 | 99.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.8534161 | 23.22263 | 187303.183 | 98.51 |
|
||
| ^1A2 | 2 | 0.8544480 | 23.25071 | 187529.656 | 98.47 |
|
||
| ^1A2 | 3 | 0.9366924 | 25.48870 | 205580.212 | 98.35 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.8150771 | 22.17938 | 178888.751 | 99.62 |
|
||
| ^3A2 | 2 | 0.8564387 | 23.30488 | 187966.565 | 99.55 |
|
||
| ^3A2 | 3 | 0.8987006 | 24.45489 | 197241.988 | 99.61 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.7924932939
|
||
2 ^1A1 -459.4447411048
|
||
3 ^1A1 -459.4316625396
|
||
1 ^3A1 -459.9320321412
|
||
2 ^3A1 -459.5403696641
|
||
3 ^3A1 -459.5194621486
|
||
1 ^1B1 -459.9814654070
|
||
2 ^1B1 -459.5965614334
|
||
3 ^1B1 -459.4148540026
|
||
1 ^3B1 -460.0060053989
|
||
2 ^3B1 -459.6176143646
|
||
3 ^3B1 -459.4465753355
|
||
1 ^1B2 -459.9814654070
|
||
2 ^1B2 -459.5965614334
|
||
3 ^1B2 -459.4148540026
|
||
1 ^3B2 -460.0060053989
|
||
2 ^3B2 -459.6176143646
|
||
3 ^3B2 -459.4465753355
|
||
1 ^1A2 -459.3831428969
|
||
2 ^1A2 -459.3821110136
|
||
3 ^1A2 -459.2998666251
|
||
1 ^3A2 -459.4214818708
|
||
2 ^3A2 -459.3801203086
|
||
3 ^3A2 -459.3378583692
|
||
|
||
|
||
Total SCF energy: -460.0781594409
|
||
Total RSTAR energy: -460.2365590021
|
||
Total CCSD energy: -460.2521598183
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4411543 | 12.00442 | 96822.179 | 96.05 |
|
||
| ^1A1 | 2 | 0.7027768 | 19.12353 | 154241.682 | 65.85 |
|
||
| ^1A1 | 3 | 0.7965725 | 21.67584 | 174827.464 | 94.24 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3043055 | 8.28057 | 66787.335 | 99.40 |
|
||
| ^3A1 | 2 | 0.6858272 | 18.66231 | 150521.678 | 97.75 |
|
||
| ^3A1 | 3 | 0.6993767 | 19.03101 | 153495.444 | 98.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2488265 | 6.77091 | 54611.094 | 94.22 |
|
||
| ^1B1 | 2 | 0.6324479 | 17.20978 | 138806.264 | 93.86 |
|
||
| ^1B1 | 3 | 0.7795680 | 21.21312 | 171095.387 | 15.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2272578 | 6.18400 | 49877.314 | 98.73 |
|
||
| ^3B1 | 2 | 0.6137440 | 16.70082 | 134701.245 | 98.41 |
|
||
| ^3B1 | 3 | 0.7282186 | 19.81584 | 159825.506 | 27.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2488265 | 6.77091 | 54611.094 | 94.22 |
|
||
| ^1B2 | 2 | 0.6324479 | 17.20978 | 138806.264 | 93.86 |
|
||
| ^1B2 | 3 | 0.7795680 | 21.21312 | 171095.387 | 15.99 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2272578 | 6.18400 | 49877.314 | 98.73 |
|
||
| ^3B2 | 2 | 0.6137440 | 16.70082 | 134701.245 | 98.41 |
|
||
| ^3B2 | 3 | 0.7282186 | 19.81584 | 159825.506 | 27.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.7608239 | 20.70307 | 166981.549 | 2.03 |
|
||
| ^1A2 | 2 | 0.8455060 | 23.00739 | 185567.117 | 96.90 |
|
||
| ^1A2 | 3 | 0.8495879 | 23.11846 | 186462.982 | 96.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.7060920 | 19.21374 | 154969.277 | 3.56 |
|
||
| ^3A2 | 2 | 0.8101183 | 22.04444 | 177800.411 | 99.32 |
|
||
| ^3A2 | 3 | 0.8484784 | 23.08827 | 186219.482 | 99.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8110055071
|
||
2 ^1A1 -459.5493829987
|
||
3 ^1A1 -459.4555872721
|
||
1 ^3A1 -459.9478543261
|
||
2 ^3A1 -459.5663325839
|
||
3 ^3A1 -459.5527831070
|
||
1 ^1B1 -460.0033333612
|
||
2 ^1B1 -459.6197119376
|
||
3 ^1B1 -459.4725918678
|
||
1 ^3B1 -460.0249020530
|
||
2 ^3B1 -459.6384157808
|
||
3 ^3B1 -459.5239412254
|
||
1 ^1B2 -460.0033333612
|
||
2 ^1B2 -459.6197119376
|
||
3 ^1B2 -459.4725918678
|
||
1 ^3B2 -460.0249020530
|
||
2 ^3B2 -459.6384157808
|
||
3 ^3B2 -459.5239412254
|
||
1 ^1A2 -459.4913358946
|
||
2 ^1A2 -459.4066538132
|
||
3 ^1A2 -459.4025719500
|
||
1 ^3A2 -459.5460678323
|
||
2 ^3A2 -459.4420415324
|
||
3 ^3A2 -459.4036814219
|
||
|
||
|
||
Total SCF energy: -460.0781594409
|
||
Total RSTAR energy: -460.2521598183
|
||
Total CC3 energy: -460.2550260850
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.4386480 | 11.93622 | 96272.116 | 95.56 |
|
||
| ^1A1 | 2 | 0.6662745 | 18.13025 | 146230.358 | 43.56 |
|
||
| ^1A1 | 3 | 0.6714193 | 18.27025 | 147359.511 | 0.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.3042434 | 8.27889 | 66773.716 | 99.35 |
|
||
| ^3A1 | 2 | 0.6825763 | 18.57385 | 149808.191 | 97.16 |
|
||
| ^3A1 | 3 | 0.6980425 | 18.99470 | 153202.616 | 98.41 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.2458242 | 6.68922 | 53952.181 | 93.25 |
|
||
| ^1B1 | 2 | 0.6295604 | 17.13121 | 138172.532 | 92.69 |
|
||
| ^1B1 | 3 | 0.7223060 | 19.65495 | 158527.850 | 7.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.2252000 | 6.12800 | 49425.676 | 98.53 |
|
||
| ^3B1 | 2 | 0.6115104 | 16.64005 | 134211.025 | 98.04 |
|
||
| ^3B1 | 3 | 0.6704960 | 18.24512 | 147156.865 | 18.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.2458242 | 6.68922 | 53952.181 | 93.25 |
|
||
| ^1B2 | 2 | 0.6295604 | 17.13121 | 138172.532 | 92.69 |
|
||
| ^1B2 | 3 | 0.7223060 | 19.65495 | 158527.850 | 7.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.2252000 | 6.12800 | 49425.676 | 98.53 |
|
||
| ^3B2 | 2 | 0.6115104 | 16.64005 | 134211.025 | 98.04 |
|
||
| ^3B2 | 3 | 0.6704960 | 18.24512 | 147156.865 | 18.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.6714178 | 18.27021 | 147359.173 | 0.48 |
|
||
| ^1A2 | 2 | 0.8431138 | 22.94229 | 185042.089 | 96.69 |
|
||
| ^1A2 | 3 | 0.8465414 | 23.03556 | 185794.364 | 96.74 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.6177149 | 16.80888 | 135572.747 | 1.10 |
|
||
| ^3A2 | 2 | 0.8076656 | 21.97770 | 177262.110 | 99.26 |
|
||
| ^3A2 | 3 | 0.8458327 | 23.01628 | 185638.820 | 98.96 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -459.8163780430
|
||
2 ^1A1 -459.5887515428
|
||
3 ^1A1 -459.5836067443
|
||
1 ^3A1 -459.9507826465
|
||
2 ^3A1 -459.5724497366
|
||
3 ^3A1 -459.5569835963
|
||
1 ^1B1 -460.0092018590
|
||
2 ^1B1 -459.6254657012
|
||
3 ^1B1 -459.5327200484
|
||
1 ^3B1 -460.0298261330
|
||
2 ^3B1 -459.6435156556
|
||
3 ^3B1 -459.5845300660
|
||
1 ^1B2 -460.0092018590
|
||
2 ^1B2 -459.6254657012
|
||
3 ^1B2 -459.5327200484
|
||
1 ^3B2 -460.0298261330
|
||
2 ^3B2 -459.6435156556
|
||
3 ^3B2 -459.5845300660
|
||
1 ^1A2 -459.5836082845
|
||
2 ^1A2 -459.4119122836
|
||
3 ^1A2 -459.4084846679
|
||
1 ^3A2 -459.6373111937
|
||
2 ^3A2 -459.4473604784
|
||
3 ^3A2 -459.4091933768
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 455.448 144.526
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:21:52 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 7 minutes 36 seconds
|
||
Total wall time used in DALTON: 2 minutes 25 seconds
|
||
|
||
|
||
Date and time (Linux) : Thu Jan 16 08:21:52 2020
|
||
Host name : nazare094.cluster
|