8806 lines
380 KiB
Plaintext
8806 lines
380 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.
|
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The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
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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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)
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||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
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||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
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||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
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||
|
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Date and time (Linux) : Sat Jan 18 07:22:00 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/LIH/QZ
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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
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
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||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
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||
.DIPLEN
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||
.DEROVL
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||
.DERHAM
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||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
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||
.CCSD
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||
.CC3
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||
*CCEXCI
|
||
.NCCEXCI
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||
3 3 3 3
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||
3 3 3 3
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||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVQZ
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||
CO/Scan
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||
Dalton Run w/o symmetry
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||
AtomTypes=2 Charge=0 Cartesian
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||
Charge=3.0 Atoms=1
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||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 1.900
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
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*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
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|
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The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
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||
|
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Atomic type no. 1
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||
--------------------
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||
Nuclear charge: 3.00000
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||
Number of symmetry independent centers: 1
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Number of basis sets to read; 2
|
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Basis set file used for this atomic type with Z = 3 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
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|
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Atomic type no. 2
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--------------------
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Nuclear charge: 1.00000
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Number of symmetry independent centers: 1
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||
Number of basis sets to read; 2
|
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Basis set file used for this atomic type with Z = 1 :
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
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||
----------------------------
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||
3 : 0.00000000 0.00000000 -0.23864757 Isotope 1
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||
1 : 0.00000000 0.00000000 1.66135243 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
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||
-----+--------------------
|
||
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
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||
B1 | 1 -1 1 -1
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||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVQZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 83 70 [12s6p3d2f1g|5s4p3d2f1g]
|
||
H 1 1.0000 37 35 [6s3p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 120 105
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.2386475661
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.890846 0.000000 1.000000 0.000000
|
||
IC 0.890846 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 567302.15 MHz ( 18.923163 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.578947368421 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 46 24 24 11
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li s 5
|
||
6 Li pz 8
|
||
7 Li pz 11
|
||
8 Li pz 14
|
||
9 Li pz 17
|
||
10 Li dxx 18
|
||
11 Li dyy 21
|
||
12 Li dzz 23
|
||
13 Li dxx 24
|
||
14 Li dyy 27
|
||
15 Li dzz 29
|
||
16 Li dxx 30
|
||
17 Li dyy 33
|
||
18 Li dzz 35
|
||
19 Li fxxz 38
|
||
20 Li fyyz 43
|
||
21 Li fzzz 45
|
||
22 Li fxxz 48
|
||
23 Li fyyz 53
|
||
24 Li fzzz 55
|
||
25 Li g500 56
|
||
26 Li g500 59
|
||
27 Li g500 61
|
||
28 Li g500 66
|
||
29 Li g500 68
|
||
30 Li g500 70
|
||
31 H s 71
|
||
32 H s 72
|
||
33 H s 73
|
||
34 H s 74
|
||
35 H pz 77
|
||
36 H pz 80
|
||
37 H pz 83
|
||
38 H dxx 84
|
||
39 H dyy 87
|
||
40 H dzz 89
|
||
41 H dxx 90
|
||
42 H dyy 93
|
||
43 H dzz 95
|
||
44 H fxxz 98
|
||
45 H fyyz 103
|
||
46 H fzzz 105
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
47 Li px 6
|
||
48 Li px 9
|
||
49 Li px 12
|
||
50 Li px 15
|
||
51 Li dxz 20
|
||
52 Li dxz 26
|
||
53 Li dxz 32
|
||
54 Li fxxx 36
|
||
55 Li fxyy 39
|
||
56 Li fxzz 41
|
||
57 Li fxxx 46
|
||
58 Li fxyy 49
|
||
59 Li fxzz 51
|
||
60 Li g500 58
|
||
61 Li g500 63
|
||
62 Li g500 65
|
||
63 H px 75
|
||
64 H px 78
|
||
65 H px 81
|
||
66 H dxz 86
|
||
67 H dxz 92
|
||
68 H fxxx 96
|
||
69 H fxyy 99
|
||
70 H fxzz 101
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
71 Li py 7
|
||
72 Li py 10
|
||
73 Li py 13
|
||
74 Li py 16
|
||
75 Li dyz 22
|
||
76 Li dyz 28
|
||
77 Li dyz 34
|
||
78 Li fxxy 37
|
||
79 Li fyyy 42
|
||
80 Li fyzz 44
|
||
81 Li fxxy 47
|
||
82 Li fyyy 52
|
||
83 Li fyzz 54
|
||
84 Li g500 60
|
||
85 Li g500 67
|
||
86 Li g500 69
|
||
87 H py 76
|
||
88 H py 79
|
||
89 H py 82
|
||
90 H dyz 88
|
||
91 H dyz 94
|
||
92 H fxxy 97
|
||
93 H fyyy 102
|
||
94 H fyzz 104
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
95 Li dxy 19
|
||
96 Li dxy 25
|
||
97 Li dxy 31
|
||
98 Li fxyz 40
|
||
99 Li fxyz 50
|
||
100 Li g500 57
|
||
101 Li g500 62
|
||
102 Li g500 64
|
||
103 H dxy 85
|
||
104 H dxy 91
|
||
105 H fxyz 100
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.94540974 2.40299171 8.01551754
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 3569781 ( 23.0% )
|
||
HERMIT - Megabytes written: 40.878
|
||
|
||
Time used in TWOINT is 1.30 seconds
|
||
Total CPU time used in HERMIT: 1.46 seconds
|
||
Total wall time used in HERMIT: 0.37 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.520012 -0.556603 -0.160768 -0.066617
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:22:00 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 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 105 | 46 24 24 11
|
||
@ Number of basis functions 105 | 46 24 24 11
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.79 seconds
|
||
WALL time used in FORMSUP is 0.21 seconds
|
||
@ 1 -7.85576309928 8.66D-01 -7.86D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.913025
|
||
@ MULPOP Li 0.58; H -0.58;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.88681174641 1.58D-01 -3.10D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.939424
|
||
@ MULPOP Li 0.35; H -0.35;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.89017360341 4.25D-02 -3.36D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.942774
|
||
@ MULPOP Li 0.32; H -0.32;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.89075008623 1.30D-02 -5.76D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.943533
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.89084404053 2.87D-03 -9.40D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.943735
|
||
@ MULPOP Li 0.34; H -0.34;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.89084959333 4.14D-04 -5.55D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.943783
|
||
@ MULPOP Li 0.34; H -0.34;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.89084968925 3.95D-05 -9.59D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.943795
|
||
@ MULPOP Li 0.34; H -0.34;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.89084968977 4.22D-06 -5.23D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.943796
|
||
@ MULPOP Li 0.34; H -0.34;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.89084968978 6.03D-07 -5.64D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.890849689780 6.03D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.42585746 -0.32182870 0.00155709 0.04970854 0.06018831
|
||
0.14723061 0.17169325 0.18224286 0.19799649 0.35387170
|
||
0.38903600 0.44077226 0.46405462 0.48716196 0.51129575
|
||
0.67723400 0.79921676 0.91533760 1.00488153 1.00631115
|
||
1.09612730 1.22668806
|
||
|
||
2 B1 0.03172941 0.10530381 0.17872536 0.28589701 0.45708930
|
||
0.49566615 0.49868046 0.66291695 0.99328434 1.16616821
|
||
1.25460335 1.26021454 1.36074242 1.43275195 1.60811202
|
||
1.96991987 2.64647205 3.53132943 4.30301004 5.21368434
|
||
|
||
3 B2 0.03172941 0.10530381 0.17872536 0.28589701 0.45708930
|
||
0.49566615 0.49868046 0.66291695 0.99328434 1.16616821
|
||
1.25460335 1.26021454 1.36074242 1.43275195 1.60811202
|
||
1.96991987 2.64647205 3.53132943 4.30301004 5.21368434
|
||
|
||
4 A2 0.17169325 0.46405462 0.51129575 1.00488153 1.22668806
|
||
1.25435063 1.34631185 1.98722432 3.00096209 6.36504940
|
||
8.85353469
|
||
|
||
E(LUMO) : 0.00155709 au (symmetry 1)
|
||
- E(HOMO) : -0.32182870 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32338579 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 1.188 0.307
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.890849689780
|
||
@ Nuclear repulsion: 1.578947368421
|
||
@ Electronic energy: -9.469797058201
|
||
|
||
@ Final gradient norm: 0.000000602890
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:22:00 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 18Jan20 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9947 -0.0131 0.0100 -0.0253 0.0487 0.0325 0.0000
|
||
2 Li :s 0.0051 0.2940 0.0718 0.0029 -0.0159 0.1135 0.0000
|
||
3 Li :s -0.0038 0.0204 11.4400 -18.4649 33.7291 34.9020 0.0000
|
||
4 Li :s -0.0367 0.3581 -19.2108 38.4274 -54.7558 -65.4227 -0.0000
|
||
5 Li :s 0.0014 0.0102 2.6908 -4.2772 5.2206 4.4079 0.0000
|
||
6 Li :pz -0.0132 0.1295 -0.0409 0.0145 0.0506 0.0091 0.0000
|
||
7 Li :pz -0.0313 0.0848 0.2024 2.3969 1.8121 -4.9226 -0.0000
|
||
8 Li :pz -0.0010 0.0470 0.1459 1.2697 1.7818 -1.1501 -0.0000
|
||
9 Li :pz 0.0002 0.0026 -0.5592 -1.2880 -1.1047 0.6432 0.0000
|
||
10 Li :dxx 0.0006 -0.0020 -0.0316 -0.0173 -0.0795 -0.0929 0.4120
|
||
11 Li :dyy 0.0006 -0.0020 -0.0316 -0.0173 -0.0795 -0.0929 -0.4120
|
||
12 Li :dzz -0.0045 0.0112 -0.0057 0.2557 0.0223 -0.4274 -0.0000
|
||
13 Li :dxx 0.0008 -0.0091 0.1348 -0.4044 0.1261 1.7851 -1.8473
|
||
14 Li :dyy 0.0008 -0.0091 0.1348 -0.4044 0.1261 1.7851 1.8473
|
||
15 Li :dzz 0.0064 0.0025 0.0626 -0.6848 0.2350 0.5352 0.0000
|
||
16 Li :dxx 0.0054 -0.0306 2.0807 -4.2983 5.9921 7.3170 0.9120
|
||
17 Li :dyy 0.0054 -0.0306 2.0807 -4.2983 5.9921 7.3170 -0.9120
|
||
18 Li :dzz 0.0051 -0.0263 2.2223 -3.9756 6.2172 8.7170 0.0000
|
||
19 Li :fxxz 0.0019 0.0049 -0.0015 -0.0973 -0.0437 0.3097 0.0143
|
||
20 Li :fyyz 0.0019 0.0049 -0.0015 -0.0973 -0.0437 0.3097 -0.0143
|
||
21 Li :fzzz 0.0004 0.0093 -0.0038 -0.0437 -0.0206 0.0960 0.0000
|
||
22 Li :fxxz 0.0025 0.0016 -0.0185 -0.2230 -0.1521 0.6660 -0.0409
|
||
23 Li :fyyz 0.0025 0.0016 -0.0185 -0.2230 -0.1521 0.6660 0.0409
|
||
24 Li :fzzz 0.0025 0.0024 0.0021 -0.1699 -0.0794 0.6820 0.0000
|
||
25 Li :g500 0.0004 0.0002 -0.0073 -0.0004 -0.0110 -0.0592 0.1405
|
||
26 Li :g500 0.0007 0.0005 -0.0146 -0.0008 -0.0221 -0.1183 -0.0000
|
||
27 Li :g500 -0.0001 0.0001 -0.0057 0.0418 -0.0141 -0.0675 0.1411
|
||
28 Li :g500 0.0004 0.0002 -0.0073 -0.0004 -0.0110 -0.0592 -0.1405
|
||
29 Li :g500 -0.0001 0.0001 -0.0057 0.0418 -0.0141 -0.0675 -0.1411
|
||
30 Li :g500 -0.0006 0.0007 0.0028 0.0516 0.0048 -0.0314 -0.0000
|
||
31 H :s 0.0710 0.8750 -0.1206 0.1082 0.1272 0.1465 0.0000
|
||
32 H :s -0.0074 -0.0307 0.0224 0.0221 0.0436 0.0593 0.0000
|
||
33 H :s 0.0023 -0.1527 -0.1341 -1.6992 -1.1894 4.4882 0.0000
|
||
34 H :s -0.0214 -0.0234 -0.6749 -1.5208 -2.2657 -3.8336 -0.0000
|
||
35 H :pz -0.0036 -0.0017 0.0129 -0.0141 0.0154 0.1363 0.0000
|
||
36 H :pz 0.0022 -0.0100 -0.0454 0.0591 -0.0579 -0.5443 -0.0000
|
||
37 H :pz -0.0093 -0.0196 0.0372 0.3447 0.2415 -0.8166 -0.0000
|
||
41 H :dxx -0.0001 0.0008 0.0031 0.0116 0.0118 -0.0131 -0.0017
|
||
42 H :dyy -0.0001 0.0008 0.0031 0.0116 0.0118 -0.0131 0.0017
|
||
43 H :dzz 0.0008 0.0061 0.0019 -0.0107 0.0008 0.0469 0.0000
|
||
44 H :fxxz -0.0006 -0.0001 0.0045 -0.0046 0.0059 0.0482 -0.0001
|
||
45 H :fyyz -0.0006 -0.0001 0.0045 -0.0046 0.0059 0.0482 0.0001
|
||
46 H :fzzz -0.0008 -0.0007 0.0048 -0.0045 0.0064 0.0481 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s 0.0683 -0.0431 -0.1059 0.0992 0.0030
|
||
2 Li :s 0.2756 -0.1198 -0.0686 0.3507 0.1808
|
||
3 Li :s 52.5852 -31.2091 -52.3429 -39.8749 -38.4390
|
||
4 Li :s -91.7425 31.4639 90.0829 79.8826 58.9669
|
||
5 Li :s 6.1219 -1.5551 -3.7427 -4.2345 -2.8790
|
||
6 Li :pz -0.0217 0.0883 -0.0281 0.0196 -0.0353
|
||
7 Li :pz 0.6851 -5.6627 14.6108 -1.6693 -6.2178
|
||
8 Li :pz -0.3576 -5.0387 -2.1098 2.4877 -0.9824
|
||
9 Li :pz 0.0168 1.3260 0.0705 -0.3774 0.2940
|
||
10 Li :dxx 0.0498 0.1505 -0.3621 0.1015 -0.4278
|
||
11 Li :dyy 0.0498 0.1505 -0.3621 0.1015 -0.4278
|
||
12 Li :dzz -0.0537 -0.1119 2.9126 -1.6609 -0.0870
|
||
13 Li :dxx -0.4886 0.0055 -2.9319 0.2887 3.3870
|
||
14 Li :dyy -0.4886 0.0055 -2.9319 0.2887 3.3870
|
||
15 Li :dzz 0.7799 -0.1999 -7.6195 6.0621 -1.5348
|
||
16 Li :dxx 10.8437 -3.6097 -11.8036 -9.4769 -7.7019
|
||
17 Li :dyy 10.8437 -3.6097 -11.8036 -9.4769 -7.7019
|
||
18 Li :dzz 9.6765 -5.4235 -14.3509 -8.8777 -6.3320
|
||
19 Li :fxxz -0.0753 0.1093 -1.0533 0.1891 0.3312
|
||
20 Li :fyyz -0.0753 0.1093 -1.0533 0.1891 0.3312
|
||
21 Li :fzzz -0.0015 0.0985 -0.2164 -0.0269 0.0850
|
||
22 Li :fxxz -0.2274 0.3499 -2.5335 0.7274 0.7556
|
||
23 Li :fyyz -0.2274 0.3499 -2.5335 0.7274 0.7556
|
||
24 Li :fzzz -0.2478 0.0484 -2.7608 0.7845 0.8073
|
||
25 Li :g500 0.0408 0.0275 -0.0241 0.0244 -0.1937
|
||
26 Li :g500 0.0817 0.0550 -0.0482 0.0489 -0.3874
|
||
27 Li :g500 -0.0020 0.0204 0.4871 -0.4395 -0.0725
|
||
28 Li :g500 0.0408 0.0275 -0.0241 0.0244 -0.1937
|
||
29 Li :g500 -0.0020 0.0204 0.4871 -0.4395 -0.0725
|
||
30 Li :g500 -0.0345 -0.0257 0.5979 -0.4888 0.0922
|
||
31 H :s 0.0310 0.2537 0.1993 0.2619 -0.2692
|
||
32 H :s -0.0159 -0.1715 -0.0653 -0.1343 0.0792
|
||
33 H :s -1.3514 2.8820 -17.1611 4.7840 5.1233
|
||
34 H :s 3.3293 13.0279 28.7169 -15.7840 -2.0404
|
||
35 H :pz -0.0323 -0.0612 -0.3014 -0.0540 0.1410
|
||
36 H :pz 0.1269 0.2139 1.2458 0.1636 -0.5634
|
||
37 H :pz 0.1789 -0.7097 3.0051 -0.7405 -0.9247
|
||
40 H :dzz 0.0003 -0.0018 0.0106 0.0015 -0.0049
|
||
41 H :dxx 0.0034 -0.0391 0.0539 -0.0289 -0.0108
|
||
42 H :dyy 0.0034 -0.0391 0.0539 -0.0289 -0.0108
|
||
43 H :dzz -0.0039 0.0031 -0.1133 -0.0119 0.0408
|
||
44 H :fxxz -0.0115 -0.0223 -0.1060 -0.0195 0.0496
|
||
45 H :fyyz -0.0115 -0.0223 -0.1060 -0.0195 0.0496
|
||
46 H :fzzz -0.0111 -0.0237 -0.1048 -0.0213 0.0505
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.0174 -0.0671 0.0250 0.1046 -0.0176 0.0000 -0.0387
|
||
2 Li :px 0.1121 0.1521 0.0513 1.2487 0.2870 -0.0000 -0.5076
|
||
3 Li :px -0.5328 -2.1603 0.3121 -2.8339 0.1417 -0.0000 -0.1361
|
||
4 Li :px 1.2653 1.3070 -0.1234 0.9694 -0.0360 0.0000 0.0390
|
||
5 Li :dxz -0.1002 0.0632 0.8297 -0.0479 1.6486 0.0000 0.9533
|
||
6 Li :dxz 0.3617 -0.4587 -3.6732 -0.3759 -7.2389 0.0000 -4.7899
|
||
7 Li :dxz -0.1738 0.3293 1.7811 0.0507 1.5136 -0.0000 0.9956
|
||
8 Li :fxxx -0.0049 -0.0194 -0.0059 -0.0475 0.0408 0.0828 -0.0695
|
||
9 Li :fxyy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 -0.2484 -0.0695
|
||
10 Li :fxzz -0.0211 -0.0507 0.0356 -0.1469 -0.0774 -0.0000 0.1570
|
||
11 Li :fxxx 0.0304 0.0828 0.0077 0.2333 -0.1815 -0.2635 0.2461
|
||
12 Li :fxyy 0.0304 0.0828 0.0077 0.2333 -0.1815 0.7906 0.2461
|
||
13 Li :fxzz 0.0312 0.0699 -0.0826 0.2561 0.5446 0.0000 -0.6529
|
||
14 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 0.0068 0.3138
|
||
15 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 -0.0204 0.3138
|
||
16 Li :g500 -0.0337 0.0234 0.2821 -0.0063 0.6039 0.0000 0.3076
|
||
17 H :px -0.0038 -0.0030 0.0453 -0.0240 -0.2320 0.0000 0.3657
|
||
18 H :px 0.0162 0.0018 -0.1561 0.1017 0.8711 -0.0000 -1.3987
|
||
19 H :px 0.0544 0.1098 0.0320 0.2933 -0.7486 0.0000 0.8539
|
||
21 H :dxz -0.0037 -0.0094 -0.0013 -0.0285 -0.0290 -0.0000 0.0218
|
||
22 H :fxxx -0.0016 -0.0006 0.0168 -0.0097 -0.0846 -0.0009 0.1376
|
||
23 H :fxyy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 0.0026 0.1376
|
||
24 H :fxzz -0.0019 -0.0014 0.0171 -0.0113 -0.0850 0.0000 0.1361
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px 0.3248 0.0270 0.0152
|
||
2 Li :px 0.7728 0.5211 2.6981
|
||
3 Li :px 2.3938 0.0697 0.1386
|
||
4 Li :px -0.6418 -0.0127 -0.0284
|
||
5 Li :dxz 0.2632 3.2517 0.7201
|
||
6 Li :dxz -0.2099 -11.8107 -1.0206
|
||
7 Li :dxz 0.0465 1.4671 0.0735
|
||
8 Li :fxxx 0.1023 -0.0147 0.0218
|
||
9 Li :fxyy 0.1023 -0.0147 0.0218
|
||
10 Li :fxzz 0.3506 0.0077 -0.0726
|
||
11 Li :fxxx -0.5548 -0.0659 -0.3327
|
||
12 Li :fxyy -0.5548 -0.0659 -0.3327
|
||
13 Li :fxzz -0.5997 -0.0077 0.2387
|
||
14 Li :g500 0.0050 1.0915 0.3658
|
||
15 Li :g500 0.0050 1.0915 0.3658
|
||
16 Li :g500 0.0841 1.1712 0.1109
|
||
17 H :px 0.0700 0.0280 -1.1551
|
||
18 H :px -0.2368 -0.0402 4.3215
|
||
19 H :px -0.6674 -0.4369 -3.5488
|
||
20 H :dxz -0.0103 0.0033 -0.0134
|
||
21 H :dxz 0.0548 -0.0409 0.0786
|
||
22 H :fxxx 0.0250 0.0092 -0.4231
|
||
23 H :fxyy 0.0250 0.0092 -0.4231
|
||
24 H :fxzz 0.0291 0.0134 -0.4278
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.0174 -0.0671 0.0250 0.1046 -0.0176 -0.0000 -0.0387
|
||
2 Li :py 0.1121 0.1521 0.0513 1.2487 0.2870 0.0000 -0.5076
|
||
3 Li :py -0.5328 -2.1603 0.3121 -2.8339 0.1417 -0.0000 -0.1361
|
||
4 Li :py 1.2653 1.3070 -0.1234 0.9694 -0.0360 -0.0000 0.0390
|
||
5 Li :dyz -0.1002 0.0632 0.8297 -0.0479 1.6486 -0.0000 0.9533
|
||
6 Li :dyz 0.3617 -0.4587 -3.6732 -0.3759 -7.2389 -0.0000 -4.7899
|
||
7 Li :dyz -0.1738 0.3293 1.7811 0.0507 1.5136 0.0000 0.9956
|
||
8 Li :fxxy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 -0.2484 -0.0695
|
||
9 Li :fyyy -0.0049 -0.0194 -0.0059 -0.0475 0.0408 0.0828 -0.0695
|
||
10 Li :fyzz -0.0211 -0.0507 0.0356 -0.1469 -0.0774 -0.0000 0.1570
|
||
11 Li :fxxy 0.0304 0.0828 0.0077 0.2333 -0.1815 0.7906 0.2461
|
||
12 Li :fyyy 0.0304 0.0828 0.0077 0.2333 -0.1815 -0.2635 0.2461
|
||
13 Li :fyzz 0.0312 0.0699 -0.0826 0.2561 0.5446 -0.0000 -0.6529
|
||
14 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 -0.0204 0.3138
|
||
15 Li :g500 -0.0285 0.0350 0.2772 0.0231 0.5797 0.0068 0.3138
|
||
16 Li :g500 -0.0337 0.0234 0.2821 -0.0063 0.6039 -0.0000 0.3076
|
||
17 H :py -0.0038 -0.0030 0.0453 -0.0240 -0.2320 0.0000 0.3657
|
||
18 H :py 0.0162 0.0018 -0.1561 0.1017 0.8711 -0.0000 -1.3987
|
||
19 H :py 0.0544 0.1098 0.0320 0.2933 -0.7486 0.0000 0.8539
|
||
21 H :dyz -0.0037 -0.0094 -0.0013 -0.0285 -0.0290 -0.0000 0.0218
|
||
22 H :fxxy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 0.0026 0.1376
|
||
23 H :fyyy -0.0016 -0.0006 0.0168 -0.0097 -0.0846 -0.0009 0.1376
|
||
24 H :fyzz -0.0019 -0.0014 0.0171 -0.0113 -0.0850 0.0000 0.1361
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py 0.3248 0.0270 0.0152
|
||
2 Li :py 0.7728 0.5211 2.6981
|
||
3 Li :py 2.3938 0.0697 0.1386
|
||
4 Li :py -0.6418 -0.0127 -0.0284
|
||
5 Li :dyz 0.2632 3.2517 0.7201
|
||
6 Li :dyz -0.2099 -11.8107 -1.0206
|
||
7 Li :dyz 0.0465 1.4671 0.0735
|
||
8 Li :fxxy 0.1023 -0.0147 0.0218
|
||
9 Li :fyyy 0.1023 -0.0147 0.0218
|
||
10 Li :fyzz 0.3506 0.0077 -0.0726
|
||
11 Li :fxxy -0.5548 -0.0659 -0.3327
|
||
12 Li :fyyy -0.5548 -0.0659 -0.3327
|
||
13 Li :fyzz -0.5997 -0.0077 0.2387
|
||
14 Li :g500 0.0050 1.0915 0.3658
|
||
15 Li :g500 0.0050 1.0915 0.3658
|
||
16 Li :g500 0.0841 1.1712 0.1109
|
||
17 H :py 0.0700 0.0280 -1.1551
|
||
18 H :py -0.2368 -0.0402 4.3215
|
||
19 H :py -0.6674 -0.4369 -3.5488
|
||
20 H :dyz -0.0103 0.0033 -0.0134
|
||
21 H :dyz 0.0548 -0.0409 0.0786
|
||
22 H :fxxy 0.0250 0.0092 -0.4231
|
||
23 H :fyyy 0.0250 0.0092 -0.4231
|
||
24 H :fyzz 0.0291 0.0134 -0.4278
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :dxy -0.8240 -1.6498 -0.9151 3.0784 0.0468 0.0000 0.3012
|
||
2 Li :dxy 3.6946 7.6692 4.1770 -11.4883 0.1921 -0.0000 -0.8256
|
||
3 Li :dxy -1.8241 -1.6188 -0.8144 1.4350 -0.0229 0.0000 0.0885
|
||
4 Li :fxyz -0.0287 0.2012 -0.4162 -0.1480 0.0532 -0.0000 1.6911
|
||
5 Li :fxyz 0.0817 -0.6494 1.1406 0.0827 0.0635 0.0000 -1.0484
|
||
6 Li :g500 -0.2809 -0.5821 -0.3053 1.0744 -0.1365 0.2887 0.0681
|
||
7 Li :g500 -0.2809 -0.5821 -0.3053 1.0744 -0.1365 -0.2887 0.0681
|
||
8 Li :g500 -0.2823 -0.5574 -0.3623 1.0771 0.6893 0.0000 0.1476
|
||
9 H :dxy -0.0009 0.0034 -0.0078 0.0012 0.0339 -0.0000 0.0238
|
||
10 H :dxy 0.0034 -0.0269 0.0627 0.0076 -0.2380 0.0000 -0.1626
|
||
11 H :fxyz 0.0002 0.0054 -0.0080 -0.0055 0.0067 -0.0000 0.0185
|
||
|
||
Orbital 8 9 10
|
||
1 Li :dxy -0.8122 0.6234 -0.0934
|
||
2 Li :dxy 9.8967 -0.1011 -1.1833
|
||
3 Li :dxy -0.9548 0.0105 0.1073
|
||
4 Li :fxyz -0.0033 0.9830 -0.2290
|
||
5 Li :fxyz -0.0030 -0.3417 0.1516
|
||
6 Li :g500 -1.0934 -0.0493 0.1390
|
||
7 Li :g500 -1.0934 -0.0493 0.1390
|
||
8 Li :g500 -1.0988 0.3462 0.1435
|
||
9 H :dxy -0.0013 0.1646 0.0831
|
||
10 H :dxy 0.0041 -1.6436 0.1062
|
||
11 H :fxyz 0.0123 0.0046 -1.0299
|
||
|
||
Total CPU time used in SIRIUS : 1.25 seconds
|
||
Total wall time used in SIRIUS : 0.32 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:22:00 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 : 88
|
||
Number of t2 amplitudes : 6521
|
||
Total number of amplitudes in ccsd : 6609
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.9533411884535816
|
||
Iter. 1: Coupled cluster CC2 energy : -7.9533380908793117
|
||
Iter. 2: Coupled cluster CC2 energy : -7.9534446959244738
|
||
Iter. 3: Coupled cluster CC2 energy : -7.9534472651187995
|
||
Iter. 4: Coupled cluster CC2 energy : -7.9534447460466584
|
||
Iter. 5: Coupled cluster CC2 energy : -7.9534449320932863
|
||
Iter. 6: Coupled cluster CC2 energy : -7.9534449784913912
|
||
Iter. 7: Coupled cluster CC2 energy : -7.9534449567382524
|
||
Iter. 8: Coupled cluster CC2 energy : -7.9534449602631900
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.953444960263
|
||
Final 2-norm of the CC vector function: 4.92621134D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8908496898
|
||
|
||
Total MP2 energy: -7.9533411885
|
||
|
||
Total CC2 energy: -7.9534449603
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6609
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1522890636 4.1439962213
|
||
2 0.2421086113 6.5881104415
|
||
3 0.2578846164 7.0173973795
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.801155896637824
|
||
@@ 1 2 -7.711336349003274
|
||
@@ 1 3 -7.695560343833744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4283 %
|
||
|
||
Double Excitation Contribution : 3.5717 %
|
||
|
||
||T1||/||T2|| : 5.1959
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.807858 |
|
||
| 1 1 | 3 2 | 47 | | -0.503204 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.059307 |
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | 0.037912 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.081020 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.060592 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.059340 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.046434 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.038307 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9634
|
||
|
||
Printed all single excitations greater than 0.196396
|
||
|
||
Printed all double excitations greater than 0.037798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5881 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6267 %
|
||
|
||
Double Excitation Contribution : 4.3733 %
|
||
|
||
||T1||/||T2|| : 4.6761
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | -0.211755 |
|
||
| 1 1 | 2 2 | 46 | | 0.883871 |
|
||
| 1 1 | 3 2 | 47 | | -0.214058 |
|
||
| 1 1 | 6 2 | 50 | | 0.221116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.081167 |
|
||
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.059940 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.081067 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.081331 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.063935 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.042166 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.195578
|
||
|
||
Printed all double excitations greater than 0.041825
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0174 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9615 %
|
||
|
||
Double Excitation Contribution : 4.0385 %
|
||
|
||
||T1||/||T2|| : 4.8746
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.508195 |
|
||
| 1 1 | 2 2 | 46 | | 0.317694 |
|
||
| 1 1 | 3 2 | 47 | | 0.721854 |
|
||
| 1 1 | 7 2 | 51 | | 0.216999 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.051120 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.052388 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.044287 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.063185 |
|
||
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.046257 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.061581 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.066538 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.045981 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9753
|
||
|
||
Printed all single excitations greater than 0.195920
|
||
|
||
Printed all double excitations greater than 0.040192
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13130
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
Start vector guessed from diagonal
|
||
... selected element no. 46
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1341154329 3.6494665744
|
||
2 0.2257016307 6.1416537901
|
||
3 0.2536268709 6.9015382306
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.819329527314729
|
||
@@ 1 2 -7.727743329552967
|
||
@@ 1 3 -7.699818089343289
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6495 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4883 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0104 % / 0.5013 %
|
||
|
||
||T1||/||T2|| : 13.9444
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.767855 |
|
||
| 1 1 | 3 2 | 47 | | -0.525703 |
|
||
| 1 1 | 7 2 | 51 | | -0.229776 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.016979 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.026203 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.022026 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.021930 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.017703 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.016979 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.014753 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9600
|
||
|
||
|
||
Printed all single excitations greater than 0.199488
|
||
|
||
|
||
Printed all double excitations greater than 0.014306
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1417 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0052 % / 0.7538 %
|
||
|
||
||T1||/||T2|| : 11.4348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.842728 |
|
||
| 1 1 | 4 2 | 48 | | 0.305537 |
|
||
| 1 1 | 6 2 | 50 | | 0.232044 |
|
||
| 1 1 | 7 2 | 51 | | 0.266277 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.034819 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.025475 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.027556 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.029910 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.029020 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.020264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.199240
|
||
|
||
|
||
Printed all double excitations greater than 0.017424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9015 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8526 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0074 % / 1.1399 %
|
||
|
||
||T1||/||T2|| : 9.2820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.606252 |
|
||
| 1 1 | 3 2 | 47 | | 0.709445 |
|
||
| 1 1 | 6 2 | 50 | | -0.228795 |
|
||
| 1 1 | 7 2 | 51 | | 0.209736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.050934 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.031914 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.035266 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.024343 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | -0.024491 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.029164 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.023017 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.023723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021423
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1913288361 5.2063224694
|
||
2 0.2711295220 7.3778095941
|
||
3 0.3196567703 8.6983031918
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.762116124169669
|
||
@@ 2 2 -7.682315438252045
|
||
@@ 2 3 -7.633788189967644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6728 %
|
||
|
||
Double Excitation Contribution : 4.3272 %
|
||
|
||
||T1||/||T2|| : 4.7021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.732038 |
|
||
| 2 1 | 2 2 | 26 | | -0.591449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061328 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.044352 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.049184 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065155 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057999 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048446 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047800 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.195625
|
||
|
||
Printed all double excitations greater than 0.041604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5472 %
|
||
|
||
Double Excitation Contribution : 4.4528 %
|
||
|
||
||T1||/||T2|| : 4.6323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.636766 |
|
||
| 2 1 | 2 2 | 26 | | 0.683308 |
|
||
| 2 1 | 4 2 | 28 | | -0.273909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058440 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.054637 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062817 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059987 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.049801 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.049769 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.048263 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054027 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.053829 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.195497
|
||
|
||
Printed all double excitations greater than 0.042203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8368 %
|
||
|
||
Double Excitation Contribution : 4.1632 %
|
||
|
||
||T1||/||T2|| : 4.7979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.949337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060276 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.058664 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.049907 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.077196 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083740 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.065170 |
|
||
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.049224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.195792
|
||
|
||
Printed all double excitations greater than 0.040808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1686351753 4.5887965469
|
||
2 0.2630264937 7.1573149785
|
||
3 0.3104586682 8.4480101019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.784809784943756
|
||
@@ 2 2 -7.690418466526420
|
||
@@ 2 3 -7.642986292055832
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0078 % / 0.5247 %
|
||
|
||
||T1||/||T2|| : 13.6680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | -0.622962 |
|
||
| 2 1 | 2 2 | 26 | | 0.640813 |
|
||
| 2 1 | 3 2 | 27 | | -0.300219 |
|
||
| 2 1 | 4 2 | 28 | | -0.283958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017996 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015342 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.015175 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021186 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.021396 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018403 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016260 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199467
|
||
|
||
|
||
Printed all double excitations greater than 0.014594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0065 % / 1.0765 %
|
||
|
||
||T1||/||T2|| : 9.5570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.768102 |
|
||
| 2 1 | 2 2 | 26 | | 0.515440 |
|
||
| 2 1 | 4 2 | 28 | | -0.286839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032967 |
|
||
| 2 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.026687 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028487 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036846 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037024 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0065 % / 0.8624 %
|
||
|
||
||T1||/||T2|| : 10.6808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | 0.390851 |
|
||
| 2 1 | 3 2 | 27 | | 0.891788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019810 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.019089 |
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030666 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.021132 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.025519 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.031316 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029546 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.028624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199129
|
||
|
||
|
||
Printed all double excitations greater than 0.018644
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1913288361 5.2063224694
|
||
2 0.2711295220 7.3778095941
|
||
3 0.3196567703 8.6983031918
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.762116124169663
|
||
@@ 3 2 -7.682315438252049
|
||
@@ 3 3 -7.633788189967656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.2063 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6728 %
|
||
|
||
Double Excitation Contribution : 4.3272 %
|
||
|
||
||T1||/||T2|| : 4.7021
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.732038 |
|
||
| 3 1 | 2 2 | 26 | | -0.591449 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061328 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.044352 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.049184 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.065155 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.057999 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.048446 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.047800 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.048187 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9531
|
||
|
||
Printed all single excitations greater than 0.195625
|
||
|
||
Printed all double excitations greater than 0.041604
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5472 %
|
||
|
||
Double Excitation Contribution : 4.4528 %
|
||
|
||
||T1||/||T2|| : 4.6323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.636766 |
|
||
| 3 1 | 2 2 | 26 | | 0.683308 |
|
||
| 3 1 | 4 2 | 28 | | -0.273909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.058440 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | 2158 | 0.054637 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.062817 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.059987 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.049801 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.049769 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.048263 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.054027 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.053829 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.043444 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.195497
|
||
|
||
Printed all double excitations greater than 0.042203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6983 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8368 %
|
||
|
||
Double Excitation Contribution : 4.1632 %
|
||
|
||
||T1||/||T2|| : 4.7979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.949337 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.060276 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.058664 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.049907 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.077196 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.083740 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.065170 |
|
||
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.049224 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9646
|
||
|
||
Printed all single excitations greater than 0.195792
|
||
|
||
Printed all double excitations greater than 0.040808
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
Start vector guessed from diagonal
|
||
... selected element no. 26
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1686351753 4.5887965469
|
||
2 0.2630264937 7.1573149785
|
||
3 0.3104586682 8.4480101019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.784809784943757
|
||
@@ 3 2 -7.690418466526425
|
||
@@ 3 3 -7.642986292055843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4676 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0078 % / 0.5247 %
|
||
|
||
||T1||/||T2|| : 13.6680
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | -0.622962 |
|
||
| 3 1 | 2 2 | 26 | | 0.640813 |
|
||
| 3 1 | 3 2 | 27 | | -0.300219 |
|
||
| 3 1 | 4 2 | 28 | | -0.283958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.017996 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | 0.015342 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.015175 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.021186 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.021396 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.018403 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.016260 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.016452 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9859
|
||
|
||
|
||
Printed all single excitations greater than 0.199467
|
||
|
||
|
||
Printed all double excitations greater than 0.014594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1573 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9170 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0065 % / 1.0765 %
|
||
|
||
||T1||/||T2|| : 9.5570
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.768102 |
|
||
| 3 1 | 2 2 | 26 | | 0.515440 |
|
||
| 3 1 | 4 2 | 28 | | -0.286839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.032967 |
|
||
| 3 1 1 1 | 22 1 2 2 | 46 45 | (-) 2158 | -0.026687 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.028487 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.036846 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.037024 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.030373 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.198914
|
||
|
||
|
||
Printed all double excitations greater than 0.020813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4480 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1310 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0065 % / 0.8624 %
|
||
|
||
||T1||/||T2|| : 10.6808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | 0.390851 |
|
||
| 3 1 | 3 2 | 27 | | 0.891788 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.019810 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.019089 |
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.030666 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | (-) 2334 | -0.021132 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.025519 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.031316 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.029546 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.028624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
|
||
Printed all single excitations greater than 0.199129
|
||
|
||
|
||
Printed all double excitations greater than 0.018644
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4262
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3161903970 8.6039783764
|
||
2 0.5748433839 15.6422841804
|
||
3 0.5979982762 16.2723608507
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.637254563259222
|
||
@@ 4 2 -7.378601576344234
|
||
@@ 4 3 -7.355446684058773
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6040 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5720 %
|
||
|
||
Double Excitation Contribution : 4.4280 %
|
||
|
||
||T1||/||T2|| : 4.6458
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.966235 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.074762 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.056906 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.060784 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.084986 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.074761 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.064304 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.043762 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.042593 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.195522
|
||
|
||
Printed all double excitations greater than 0.042086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6423 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.1776 %
|
||
|
||
Double Excitation Contribution : 4.8224 %
|
||
|
||
||T1||/||T2|| : 4.4426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.803188 |
|
||
| 4 1 | 3 2 | 14 | | 0.526239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.044519 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | -0.056520 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | 3407 | 0.049524 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | 0.060923 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | 0.056393 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | 3413 | 0.046112 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.195118
|
||
|
||
Printed all double excitations greater than 0.043920
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2724 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7291 %
|
||
|
||
Double Excitation Contribution : 4.2709 %
|
||
|
||
||T1||/||T2|| : 4.7344
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.544070 |
|
||
| 4 1 | 3 2 | 14 | | 0.809071 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.043274 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.042542 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | 3493 | -0.045968 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | 3496 | 0.057647 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | 3499 | 0.059021 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | 3501 | 0.049210 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.195683
|
||
|
||
Printed all double excitations greater than 0.041332
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8502
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
Start vector guessed from diagonal
|
||
... selected element no.***
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3170522532 8.6274306764
|
||
2 0.5743818737 15.6297258490
|
||
3 0.5970718015 16.2471501913
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.636392707065516
|
||
@@ 4 2 -7.379063086544239
|
||
@@ 4 3 -7.356373158772936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.6274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0932 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0062 % / 0.9007 %
|
||
|
||
||T1||/||T2|| : 10.4533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.982826 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.033266 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.026573 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.027824 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.037377 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.037309 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.031302 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.022011 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.021216 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.020351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9867
|
||
|
||
|
||
Printed all single excitations greater than 0.199091
|
||
|
||
|
||
Printed all double excitations greater than 0.019046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.6297 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1989 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0068 % / 0.7943 %
|
||
|
||
||T1||/||T2|| : 11.1280
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.759874 |
|
||
| 4 1 | 3 2 | 14 | | 0.617714 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.024103 |
|
||
| 4 1 1 1 | 2 7 1 2 | 2 51 | (-) 3406 | -0.018026 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.020060 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.027239 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.024753 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.021073 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.018521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
|
||
Printed all single excitations greater than 0.199197
|
||
|
||
|
||
Printed all double excitations greater than 0.017901
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2472 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1915 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0068 % / 0.8017 %
|
||
|
||
||T1||/||T2|| : 11.0764
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.629026 |
|
||
| 4 1 | 3 2 | 14 | | 0.767896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.021733 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | 0.018185 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.024613 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.022656 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.019196 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.022004 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.018823 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.024015 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.024098 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.021855 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9950
|
||
|
||
|
||
Printed all single excitations greater than 0.199190
|
||
|
||
|
||
Printed all double excitations greater than 0.017983
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 88
|
||
Number of t2 amplitudes : 6521
|
||
Total number of amplitudes in ccsd : 6609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9534449602631900
|
||
Iter. 1: Coupled cluster CCSD energy : -7.9621579039971868
|
||
Iter. 2: Coupled cluster CCSD energy : -7.9654492152201257
|
||
Iter. 3: Coupled cluster CCSD energy : -7.9654345543799590
|
||
Iter. 4: Coupled cluster CCSD energy : -7.9654086668152706
|
||
Iter. 5: Coupled cluster CCSD energy : -7.9654339760371169
|
||
Iter. 6: Coupled cluster CCSD energy : -7.9654408142794626
|
||
Iter. 7: Coupled cluster CCSD energy : -7.9654394483230604
|
||
Iter. 8: Coupled cluster CCSD energy : -7.9654396332134958
|
||
Iter. 9: Coupled cluster CCSD energy : -7.9654396306119439
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.965439630612
|
||
Final 2-norm of the CC vector function: 1.06033136D-05
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8908496898
|
||
|
||
Total RSTAR energy: -7.9534449603
|
||
|
||
Total CCSD energy: -7.9654396306
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6609
|
||
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 0.1442298693 3.9246943889
|
||
2 0.2353965899 6.4054670501
|
||
3 0.2528076782 6.8792468638
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.821209761281304
|
||
@@ 1 2 -7.730043040689834
|
||
@@ 1 3 -7.712631952372592
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9855 %
|
||
|
||
Double Excitation Contribution : 8.0145 %
|
||
|
||
||T1||/||T2|| : 3.3878
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.784228 |
|
||
| 1 1 | 3 2 | 47 | | -0.497016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.072094 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.110826 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.082397 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.097170 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.066841 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.067364 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.061681 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.059788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9551
|
||
|
||
Printed all single excitations greater than 0.191818
|
||
|
||
Printed all double excitations greater than 0.056620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5854 %
|
||
|
||
Double Excitation Contribution : 8.4146 %
|
||
|
||
||T1||/||T2|| : 3.2991
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.873893 |
|
||
| 1 1 | 6 2 | 50 | | 0.220915 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.095241 |
|
||
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.062426 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.063998 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.101925 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.117176 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.091977 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.060490 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.076089 |
|
||
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.063798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.191401
|
||
|
||
Printed all double excitations greater than 0.058016
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8792 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.6222 %
|
||
|
||
Double Excitation Contribution : 7.3778 %
|
||
|
||
||T1||/||T2|| : 3.5432
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.522126 |
|
||
| 1 1 | 2 2 | 46 | | 0.267215 |
|
||
| 1 1 | 3 2 | 47 | | 0.707741 |
|
||
| 1 1 | 7 2 | 51 | | 0.215348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.055560 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.057816 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.070535 |
|
||
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.060264 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.074234 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.099158 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064078 |
|
||
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.059163 |
|
||
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.054727 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9655
|
||
|
||
Printed all single excitations greater than 0.192481
|
||
|
||
Printed all double excitations greater than 0.054324
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13130
|
||
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 0.1311960283 3.5700255329
|
||
2 0.2213550827 6.0233782012
|
||
3 0.2490615493 6.7773095096
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.834243602311682
|
||
@@ 1 2 -7.744084547948718
|
||
@@ 1 3 -7.716378081324845
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8392 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0128 % / 1.1480 %
|
||
|
||
||T1||/||T2|| : 9.2276
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.772537 |
|
||
| 1 1 | 3 2 | 47 | | -0.526253 |
|
||
| 1 1 | 7 2 | 51 | | -0.215388 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022224 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034304 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034269 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032900 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026582 |
|
||
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024669 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.028880 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9624
|
||
|
||
|
||
Printed all single excitations greater than 0.198836
|
||
|
||
|
||
Printed all double excitations greater than 0.021548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0234 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3645 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0052 % / 1.6303 %
|
||
|
||
||T1||/||T2|| : 7.7552
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.851727 |
|
||
| 1 1 | 4 2 | 48 | | 0.298530 |
|
||
| 1 1 | 6 2 | 50 | | 0.235394 |
|
||
| 1 1 | 7 2 | 51 | | 0.259901 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043020 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.038610 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.033941 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.044428 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039223 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029461 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.034977 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.026935 |
|
||
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.030673 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
|
||
Printed all single excitations greater than 0.198358
|
||
|
||
|
||
Printed all double excitations greater than 0.025578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9574 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0078 % / 2.0348 %
|
||
|
||
||T1||/||T2|| : 6.9251
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.602907 |
|
||
| 1 1 | 3 2 | 47 | | 0.706718 |
|
||
| 1 1 | 6 2 | 50 | | -0.223814 |
|
||
| 1 1 | 7 2 | 51 | | 0.224063 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.059806 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034719 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.049191 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032524 |
|
||
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029081 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.034632 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.031940 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.197947
|
||
|
||
|
||
Printed all double excitations greater than 0.028584
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
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 0.1832502996 4.9864943077
|
||
2 0.2654995157 7.2246093294
|
||
3 0.3116216028 8.4796551626
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.782189331061410
|
||
@@ 2 2 -7.699940114905551
|
||
@@ 2 3 -7.653818027786532
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3325 %
|
||
|
||
Double Excitation Contribution : 8.6675 %
|
||
|
||
||T1||/||T2|| : 3.2461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.703930 |
|
||
| 2 1 | 2 2 | 26 | | -0.585962 |
|
||
| 2 1 | 3 2 | 27 | | 0.194666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070630 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064832 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076276 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086139 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067175 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062638 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065358 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.191136
|
||
|
||
Printed all double excitations greater than 0.058881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9283 %
|
||
|
||
Double Excitation Contribution : 8.0717 %
|
||
|
||
||T1||/||T2|| : 3.3748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.640014 |
|
||
| 2 1 | 2 2 | 26 | | 0.654451 |
|
||
| 2 1 | 4 2 | 28 | | -0.270406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060551 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.068326 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082050 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067963 |
|
||
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.057724 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062602 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061917 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067364 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077215 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.191759
|
||
|
||
Printed all double excitations greater than 0.056821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5639 %
|
||
|
||
Double Excitation Contribution : 8.4361 %
|
||
|
||
||T1||/||T2|| : 3.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.923100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083695 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.069506 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.078120 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099334 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122190 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.094541 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066658 |
|
||
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.084364 |
|
||
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.061913 |
|
||
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.191378
|
||
|
||
Printed all double excitations greater than 0.058090
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
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 0.1637103946 4.4547864463
|
||
2 0.2583423634 7.0298533076
|
||
3 0.3034697653 8.2578323804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.801729236023521
|
||
@@ 2 2 -7.707097267233253
|
||
@@ 2 3 -7.661969865287245
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0096 % / 1.4673 %
|
||
|
||
||T1||/||T2|| : 8.1676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | -0.626024 |
|
||
| 2 1 | 2 2 | 26 | | 0.638390 |
|
||
| 2 1 | 3 2 | 27 | | -0.293895 |
|
||
| 2 1 | 4 2 | 28 | | -0.276992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026654 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.024649 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029839 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034807 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027997 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024331 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027361 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031109 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198518
|
||
|
||
|
||
Printed all double excitations greater than 0.024305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0069 % / 1.9924 %
|
||
|
||
||T1||/||T2|| : 7.0013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.757048 |
|
||
| 2 1 | 2 2 | 26 | | 0.523757 |
|
||
| 2 1 | 4 2 | 28 | | -0.292317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036729 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035144 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041138 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049785 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040190 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029894 |
|
||
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034317 |
|
||
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.197991
|
||
|
||
|
||
Printed all double excitations greater than 0.028279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0067 % / 1.9696 %
|
||
|
||
||T1||/||T2|| : 7.0427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | 0.368707 |
|
||
| 2 1 | 3 2 | 27 | | 0.894530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042834 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039352 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043045 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050120 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042365 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031712 |
|
||
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034356 |
|
||
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198014
|
||
|
||
|
||
Printed all double excitations greater than 0.028116
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
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 0.1832502996 4.9864943077
|
||
2 0.2654995157 7.2246093294
|
||
3 0.3116216028 8.4796551626
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.782189331061410
|
||
@@ 3 2 -7.699940114905560
|
||
@@ 3 3 -7.653818027786548
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9865 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3325 %
|
||
|
||
Double Excitation Contribution : 8.6675 %
|
||
|
||
||T1||/||T2|| : 3.2461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.703930 |
|
||
| 3 1 | 2 2 | 26 | | -0.585962 |
|
||
| 3 1 | 3 2 | 27 | | 0.194666 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.070630 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.064832 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.076276 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.086139 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067175 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.062638 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.065358 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.068747 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9574
|
||
|
||
Printed all single excitations greater than 0.191136
|
||
|
||
Printed all double excitations greater than 0.058881
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2246 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9283 %
|
||
|
||
Double Excitation Contribution : 8.0717 %
|
||
|
||
||T1||/||T2|| : 3.3748
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.640014 |
|
||
| 3 1 | 2 2 | 26 | | 0.654451 |
|
||
| 3 1 | 4 2 | 28 | | -0.270406 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.060551 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.068326 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.082050 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067963 |
|
||
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.057724 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.062602 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.061917 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.067364 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.077215 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.191759
|
||
|
||
Printed all double excitations greater than 0.056821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5639 %
|
||
|
||
Double Excitation Contribution : 8.4361 %
|
||
|
||
||T1||/||T2|| : 3.2945
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.923100 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.083695 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.069506 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.078120 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.099334 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.122190 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.094541 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.066658 |
|
||
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.084364 |
|
||
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.061913 |
|
||
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070491 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9613
|
||
|
||
Printed all single excitations greater than 0.191378
|
||
|
||
Printed all double excitations greater than 0.058090
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
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 0.1637103946 4.4547864463
|
||
2 0.2583423634 7.0298533076
|
||
3 0.3034697653 8.2578323804
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.801729236023518
|
||
@@ 3 2 -7.707097267233256
|
||
@@ 3 3 -7.661969865287261
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5231 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0096 % / 1.4673 %
|
||
|
||
||T1||/||T2|| : 8.1676
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | -0.626024 |
|
||
| 3 1 | 2 2 | 26 | | 0.638390 |
|
||
| 3 1 | 3 2 | 27 | | -0.293895 |
|
||
| 3 1 | 4 2 | 28 | | -0.276992 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.026654 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.024649 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.029839 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.034807 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.027997 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024331 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027361 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031109 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024614 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.198518
|
||
|
||
|
||
Printed all double excitations greater than 0.024305
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0299 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0007 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0069 % / 1.9924 %
|
||
|
||
||T1||/||T2|| : 7.0013
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.757048 |
|
||
| 3 1 | 2 2 | 26 | | 0.523757 |
|
||
| 3 1 | 4 2 | 28 | | -0.292317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.036729 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035144 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041138 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.049785 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040190 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.029894 |
|
||
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034317 |
|
||
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030214 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.197991
|
||
|
||
|
||
Printed all double excitations greater than 0.028279
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2578 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0067 % / 1.9696 %
|
||
|
||
||T1||/||T2|| : 7.0427
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | 0.368707 |
|
||
| 3 1 | 3 2 | 27 | | 0.894530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.042834 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.039352 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043045 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050120 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042365 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.031712 |
|
||
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034356 |
|
||
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031773 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9741
|
||
|
||
|
||
Printed all single excitations greater than 0.198014
|
||
|
||
|
||
Printed all double excitations greater than 0.028116
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4262
|
||
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 0.3093596123 8.4181032690
|
||
2 0.5549534398 15.1010512690
|
||
3 0.5855650281 15.9340349587
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.656080018323519
|
||
@@ 4 2 -7.410486190812491
|
||
@@ 4 3 -7.379874602542385
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6313 %
|
||
|
||
Double Excitation Contribution : 8.3687 %
|
||
|
||
||T1||/||T2|| : 3.3090
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.945392 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.089897 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.065690 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.082893 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.099738 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.114734 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.091446 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.072786 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077342 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | 3331 | 0.057875 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073196 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.191449
|
||
|
||
Printed all double excitations greater than 0.057857
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.1011 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 68.5834 %
|
||
|
||
Double Excitation Contribution : 31.4166 %
|
||
|
||
||T1||/||T2|| : 1.4775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.545183 |
|
||
| 4 1 | 3 2 | 14 | | 0.597216 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.131911 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.131912 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.191920 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.135943 |
|
||
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.126363 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.135943 |
|
||
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.126363 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8913
|
||
|
||
Printed all single excitations greater than 0.165630
|
||
|
||
Printed all double excitations greater than 0.112101
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9340 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 84.6014 %
|
||
|
||
Double Excitation Contribution : 15.3986 %
|
||
|
||
||T1||/||T2|| : 2.3439
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.776490 |
|
||
| 4 1 | 3 2 | 14 | | 0.488838 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.078895 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.078895 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.086738 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.081507 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.081507 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.080866 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.086507 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.094699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9477
|
||
|
||
Printed all single excitations greater than 0.183958
|
||
|
||
Printed all double excitations greater than 0.078482
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8502
|
||
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 0.3091850296 8.4133526324
|
||
2 0.5665508181 15.4166319866
|
||
3 0.5882594593 16.0073541614
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.656254601010684
|
||
@@ 4 2 -7.398888812483770
|
||
@@ 4 3 -7.377180171337923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4134 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9200 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0063 % / 2.0737 %
|
||
|
||
||T1||/||T2|| : 6.8613
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.976584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.045690 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033434 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.042312 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050370 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.058936 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.046887 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037512 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.039663 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029794 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.037837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197909
|
||
|
||
|
||
Printed all double excitations greater than 0.028844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4166 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0347 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0075 % / 1.9578 %
|
||
|
||
||T1||/||T2|| : 7.0628
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.758146 |
|
||
| 4 1 | 3 2 | 14 | | 0.609821 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.034782 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.031994 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038218 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.042456 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033099 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029569 |
|
||
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029513 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.029020 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033354 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198025
|
||
|
||
|
||
Printed all double excitations greater than 0.028038
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0074 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9126 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0072 % / 2.0803 %
|
||
|
||
||T1||/||T2|| : 6.8488
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.620749 |
|
||
| 4 1 | 3 2 | 14 | | 0.766042 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.028951 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032565 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036175 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | 0.028920 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.034811 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032098 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.037243 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.044584 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.035801 |
|
||
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030030 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9920
|
||
|
||
|
||
Printed all single excitations greater than 0.197902
|
||
|
||
|
||
Printed all double excitations greater than 0.028896
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 88
|
||
Number of t2 amplitudes : 6521
|
||
Total number of amplitudes in ccsd : 6609
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.9654396306119439
|
||
Iter. 1: Coupled cluster CC3 energy : -7.9656206729927934
|
||
Iter. 2: Coupled cluster CC3 energy : -7.9656502829698290
|
||
Iter. 3: Coupled cluster CC3 energy : -7.9656602817682511
|
||
Iter. 4: Coupled cluster CC3 energy : -7.9656619624772294
|
||
Iter. 5: Coupled cluster CC3 energy : -7.9656618656559735
|
||
Iter. 6: Coupled cluster CC3 energy : -7.9656617350502623
|
||
Iter. 7: Coupled cluster CC3 energy : -7.9656617563116923
|
||
Iter. 8: Coupled cluster CC3 energy : -7.9656617693756147
|
||
Iter. 9: Coupled cluster CC3 energy : -7.9656617712066851
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.965661771207
|
||
Final 2-norm of the CC vector function: 2.50103816D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8908496898
|
||
|
||
Total RSTAR energy: -7.9654396306
|
||
|
||
Total CC3 energy: -7.9656617712
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 6609
|
||
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= 0.252808
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1438195768 3.9135297611
|
||
2 0.2351356869 6.3983675184
|
||
3 0.2525721676 6.8728382926
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.821842194409895
|
||
@@ 1 2 -7.730526084280960
|
||
@@ 1 3 -7.713089603633834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7301 %
|
||
|
||
Double Excitation Contribution : 8.2699 %
|
||
|
||
||T1||/||T2|| : 3.3305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.782822 |
|
||
| 1 1 | 3 2 | 47 | | -0.496652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073553 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113237 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083569 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098871 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067274 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.068463 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062218 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.191552
|
||
|
||
Printed all double excitations greater than 0.057515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4177 %
|
||
|
||
Double Excitation Contribution : 8.5823 %
|
||
|
||
||T1||/||T2|| : 3.2637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.873303 |
|
||
| 1 1 | 6 2 | 50 | | 0.220825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096716 |
|
||
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063101 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.065212 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.103008 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.118562 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.092622 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061152 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.076753 |
|
||
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.064131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.191225
|
||
|
||
Printed all double excitations greater than 0.058591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4570 %
|
||
|
||
Double Excitation Contribution : 7.5430 %
|
||
|
||
||T1||/||T2|| : 3.5010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.523082 |
|
||
| 1 1 | 2 2 | 46 | | 0.264935 |
|
||
| 1 1 | 3 2 | 47 | | 0.706763 |
|
||
| 1 1 | 7 2 | 51 | | 0.215116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.056186 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.058360 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.071432 |
|
||
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.061440 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.075189 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.100707 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064541 |
|
||
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.060063 |
|
||
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.055180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.192309
|
||
|
||
Printed all double excitations greater than 0.054929
|
||
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= 0.252572
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143820 3.913530
|
||
2 0.235136 6.398368
|
||
3 0.252572 6.872839
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.713089594711099
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9135 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7301 %
|
||
|
||
Double Excitation Contribution : 8.2699 %
|
||
|
||
||T1||/||T2|| : 3.3305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.782822 |
|
||
| 1 1 | 3 2 | 47 | | -0.496652 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073553 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113237 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083569 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098871 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067274 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.068463 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062218 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.191552
|
||
|
||
Printed all double excitations greater than 0.057515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4177 %
|
||
|
||
Double Excitation Contribution : 8.5823 %
|
||
|
||
||T1||/||T2|| : 3.2637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.873303 |
|
||
| 1 1 | 6 2 | 50 | | 0.220825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096716 |
|
||
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063101 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.065212 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.103008 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.118562 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.092622 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061152 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.076753 |
|
||
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.064131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.191225
|
||
|
||
Printed all double excitations greater than 0.058591
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4570 %
|
||
|
||
Double Excitation Contribution : 7.5430 %
|
||
|
||
||T1||/||T2|| : 3.5010
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.523082 |
|
||
| 1 1 | 2 2 | 46 | | 0.264935 |
|
||
| 1 1 | 3 2 | 47 | | 0.706763 |
|
||
| 1 1 | 7 2 | 51 | | 0.215116 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.056186 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.058360 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.071432 |
|
||
| 1 1 1 1 | 3 3 2 2 | 47 47 | 1128 | 0.061440 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | 1175 | 0.075189 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | 0.100707 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | 1425 | 0.064541 |
|
||
| 1 1 1 1 | 10 3 2 2 | 54 47 | 1478 | -0.060063 |
|
||
| 1 1 1 1 | 16 3 2 2 | 60 47 | 1817 | -0.055180 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9652
|
||
|
||
Printed all single excitations greater than 0.192309
|
||
|
||
Printed all double excitations greater than 0.054929
|
||
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= 0.235136
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143821 3.913565
|
||
2 0.235136 6.398389
|
||
|
||
Converged root to diff. -0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.730525292235620
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7302 %
|
||
|
||
Double Excitation Contribution : 8.2698 %
|
||
|
||
||T1||/||T2|| : 3.3305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.782822 |
|
||
| 1 1 | 3 2 | 47 | | -0.496653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073553 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113237 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083569 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098871 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067274 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.068463 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062218 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.191552
|
||
|
||
Printed all double excitations greater than 0.057515
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.3984 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4177 %
|
||
|
||
Double Excitation Contribution : 8.5823 %
|
||
|
||
||T1||/||T2|| : 3.2637
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.873303 |
|
||
| 1 1 | 6 2 | 50 | | 0.220825 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | 1080 | -0.096716 |
|
||
| 1 1 1 1 | 2 2 2 2 | 46 46 | 1081 | 0.063101 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | 1127 | 0.065212 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | 1174 | 0.103008 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | 1321 | 0.118562 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | 1424 | 0.092622 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | 1477 | -0.061152 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | 1586 | 0.076753 |
|
||
| 1 1 1 1 | 16 2 2 2 | 60 46 | 1816 | -0.064131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9359
|
||
|
||
Printed all single excitations greater than 0.191225
|
||
|
||
Printed all double excitations greater than 0.058591
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.143821
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.143827 3.913742
|
||
|
||
Converged root to diff. -0.000007 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.821834378388633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9137 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7302 %
|
||
|
||
Double Excitation Contribution : 8.2698 %
|
||
|
||
||T1||/||T2|| : 3.3305
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.782822 |
|
||
| 1 1 | 3 2 | 47 | | -0.496653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 45 45 | 1035 | -0.073553 |
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | 1126 | 0.113237 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | 1173 | 0.083569 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | 1320 | 0.098871 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | 1423 | 0.067274 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | 1476 | -0.068463 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | 1815 | -0.062218 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | 1322 | -0.061107 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
Printed all single excitations greater than 0.191552
|
||
|
||
Printed all double excitations greater than 0.057515
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 13130
|
||
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= 0.249062
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1311783672 3.5695449510
|
||
2 0.2212190989 6.0196778942
|
||
3 0.2488744499 6.7722182761
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.834483403968427
|
||
@@ 1 2 -7.744442672328017
|
||
@@ 1 3 -7.716787321311300
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0134 % / 1.1794 %
|
||
|
||
||T1||/||T2|| : 9.1012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.772622 |
|
||
| 1 1 | 3 2 | 47 | | -0.526198 |
|
||
| 1 1 | 7 2 | 51 | | -0.215049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034912 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034723 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033327 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026912 |
|
||
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024859 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029120 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 1.6696 %
|
||
|
||
||T1||/||T2|| : 7.6615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.851933 |
|
||
| 1 1 | 4 2 | 48 | | 0.298250 |
|
||
| 1 1 | 6 2 | 50 | | 0.235357 |
|
||
| 1 1 | 7 2 | 51 | | 0.259790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043798 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039403 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034306 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045085 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039483 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029850 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.035338 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027021 |
|
||
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.030885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198318
|
||
|
||
|
||
Printed all double excitations greater than 0.025885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0082 % / 2.0841 %
|
||
|
||
||T1||/||T2|| : 6.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.602626 |
|
||
| 1 1 | 3 2 | 47 | | 0.706700 |
|
||
| 1 1 | 6 2 | 50 | | -0.223410 |
|
||
| 1 1 | 7 2 | 51 | | 0.224476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.060938 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035034 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.049912 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032700 |
|
||
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029400 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035146 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.032331 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.197897
|
||
|
||
|
||
Printed all double excitations greater than 0.028930
|
||
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= 0.248874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131178 3.569545
|
||
2 0.221219 6.019678
|
||
3 0.248874 6.772218
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.716787326415334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0134 % / 1.1794 %
|
||
|
||
||T1||/||T2|| : 9.1012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.772622 |
|
||
| 1 1 | 3 2 | 47 | | -0.526198 |
|
||
| 1 1 | 7 2 | 51 | | -0.215049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034912 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034723 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033327 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026912 |
|
||
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024859 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029120 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 1.6696 %
|
||
|
||
||T1||/||T2|| : 7.6615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.851933 |
|
||
| 1 1 | 4 2 | 48 | | 0.298250 |
|
||
| 1 1 | 6 2 | 50 | | 0.235357 |
|
||
| 1 1 | 7 2 | 51 | | 0.259790 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043798 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039403 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034306 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045085 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039483 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029850 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.035338 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027021 |
|
||
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.030885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198318
|
||
|
||
|
||
Printed all double excitations greater than 0.025885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9077 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0082 % / 2.0841 %
|
||
|
||
||T1||/||T2|| : 6.8406
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.602626 |
|
||
| 1 1 | 3 2 | 47 | | 0.706700 |
|
||
| 1 1 | 6 2 | 50 | | -0.223410 |
|
||
| 1 1 | 7 2 | 51 | | 0.224476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 47 45 | (-) 1126 | 0.060938 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.035034 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.049912 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.032700 |
|
||
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.029400 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | 0.035146 |
|
||
| 1 1 1 1 | 7 3 2 2 | 51 47 | (-) 1322 | 0.032331 |
|
||
| 1 1 1 1 | 9 3 2 2 | 53 47 | (-) 1425 | 0.032666 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9877
|
||
|
||
|
||
Printed all single excitations greater than 0.197897
|
||
|
||
|
||
Printed all double excitations greater than 0.028930
|
||
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= 0.221219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131177 3.569516
|
||
2 0.221219 6.019666
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.744443104949286
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5695 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0134 % / 1.1794 %
|
||
|
||
||T1||/||T2|| : 9.1012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.772622 |
|
||
| 1 1 | 3 2 | 47 | | -0.526198 |
|
||
| 1 1 | 7 2 | 51 | | -0.215049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034912 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034723 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033327 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026912 |
|
||
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024859 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029120 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0197 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3249 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 1.6696 %
|
||
|
||
||T1||/||T2|| : 7.6615
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 46 | | 0.851933 |
|
||
| 1 1 | 4 2 | 48 | | 0.298251 |
|
||
| 1 1 | 6 2 | 50 | | 0.235357 |
|
||
| 1 1 | 7 2 | 51 | | 0.259791 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.043798 |
|
||
| 1 1 1 1 | 3 2 2 2 | 47 46 | (-) 1127 | 0.039403 |
|
||
| 1 1 1 1 | 4 2 2 2 | 48 46 | (-) 1174 | 0.034306 |
|
||
| 1 1 1 1 | 7 2 2 2 | 51 46 | (-) 1321 | 0.045085 |
|
||
| 1 1 1 1 | 9 2 2 2 | 53 46 | (-) 1424 | 0.039483 |
|
||
| 1 1 1 1 | 10 2 2 2 | 54 46 | (-) 1477 | -0.029850 |
|
||
| 1 1 1 1 | 12 2 2 2 | 56 46 | (-) 1586 | 0.035338 |
|
||
| 1 1 1 1 | 15 2 2 2 | 59 46 | (-) 1757 | 0.027021 |
|
||
| 1 1 1 1 | 16 2 2 2 | 60 46 | (-) 1816 | -0.030885 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9745
|
||
|
||
|
||
Printed all single excitations greater than 0.198318
|
||
|
||
|
||
Printed all double excitations greater than 0.025885
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.131177
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.131174 3.569426
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.834487781995398
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5694 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8071 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0134 % / 1.1794 %
|
||
|
||
||T1||/||T2|| : 9.1012
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 45 | | 0.772622 |
|
||
| 1 1 | 3 2 | 47 | | -0.526198 |
|
||
| 1 1 | 7 2 | 51 | | -0.215049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 46 45 | (-) 1080 | 0.022669 |
|
||
| 1 1 1 1 | 4 1 2 2 | 48 45 | (-) 1173 | 0.034912 |
|
||
| 1 1 1 1 | 7 1 2 2 | 51 45 | (-) 1320 | 0.034723 |
|
||
| 1 1 1 1 | 9 1 2 2 | 53 45 | (-) 1423 | 0.033327 |
|
||
| 1 1 1 1 | 10 1 2 2 | 54 45 | (-) 1476 | -0.026912 |
|
||
| 1 1 1 1 | 12 1 2 2 | 56 45 | (-) 1585 | 0.024859 |
|
||
| 1 1 1 1 | 16 1 2 2 | 60 45 | (-) 1815 | -0.029120 |
|
||
| 1 1 1 1 | 4 3 2 2 | 48 47 | (-) 1175 | -0.021882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9627
|
||
|
||
|
||
Printed all single excitations greater than 0.198804
|
||
|
||
|
||
Printed all double excitations greater than 0.021844
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
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= 0.311622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1829271399 4.9777006853
|
||
2 0.2652574754 7.2180230779
|
||
3 0.3113892967 8.4733337924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.782734631342869
|
||
@@ 2 2 -7.700404295798974
|
||
@@ 2 3 -7.654272474467205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1218 %
|
||
|
||
Double Excitation Contribution : 8.8782 %
|
||
|
||
||T1||/||T2|| : 3.2037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.702587 |
|
||
| 2 1 | 2 2 | 26 | | -0.585642 |
|
||
| 2 1 | 3 2 | 27 | | 0.194845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065998 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087203 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063969 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066229 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.190915
|
||
|
||
Printed all double excitations greater than 0.059593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7433 %
|
||
|
||
Double Excitation Contribution : 8.2567 %
|
||
|
||
||T1||/||T2|| : 3.3334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.640090 |
|
||
| 2 1 | 2 2 | 26 | | 0.653047 |
|
||
| 2 1 | 4 2 | 28 | | -0.270193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061559 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069044 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083085 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068491 |
|
||
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063110 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078205 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.191565
|
||
|
||
Printed all double excitations greater than 0.057469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3924 %
|
||
|
||
Double Excitation Contribution : 8.6076 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.922115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085161 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070305 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079491 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100341 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123620 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095146 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067375 |
|
||
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.085062 |
|
||
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062092 |
|
||
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.191199
|
||
|
||
Printed all double excitations greater than 0.058677
|
||
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= 0.311389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182927 4.977701
|
||
2 0.265257 7.218023
|
||
3 0.311389 8.473334
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.654272463472648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1218 %
|
||
|
||
Double Excitation Contribution : 8.8782 %
|
||
|
||
||T1||/||T2|| : 3.2037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.702587 |
|
||
| 2 1 | 2 2 | 26 | | -0.585642 |
|
||
| 2 1 | 3 2 | 27 | | 0.194845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065998 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087203 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063969 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066229 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.190915
|
||
|
||
Printed all double excitations greater than 0.059593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7433 %
|
||
|
||
Double Excitation Contribution : 8.2567 %
|
||
|
||
||T1||/||T2|| : 3.3334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.640090 |
|
||
| 2 1 | 2 2 | 26 | | 0.653047 |
|
||
| 2 1 | 4 2 | 28 | | -0.270193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061559 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069044 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083085 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068491 |
|
||
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063110 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078205 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.191565
|
||
|
||
Printed all double excitations greater than 0.057469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3924 %
|
||
|
||
Double Excitation Contribution : 8.6076 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 27 | | 0.922115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085161 |
|
||
| 2 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070305 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079491 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100341 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123620 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095146 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067375 |
|
||
| 2 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.085062 |
|
||
| 2 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062092 |
|
||
| 2 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.191199
|
||
|
||
Printed all double excitations greater than 0.058677
|
||
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= 0.265257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182930 4.977785
|
||
2 0.265260 7.218088
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.700401910423433
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1218 %
|
||
|
||
Double Excitation Contribution : 8.8782 %
|
||
|
||
||T1||/||T2|| : 3.2037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.702593 |
|
||
| 2 1 | 2 2 | 26 | | -0.585637 |
|
||
| 2 1 | 3 2 | 27 | | 0.194845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065999 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087204 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063968 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066228 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.190915
|
||
|
||
Printed all double excitations greater than 0.059593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7433 %
|
||
|
||
Double Excitation Contribution : 8.2567 %
|
||
|
||
||T1||/||T2|| : 3.3334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.640085 |
|
||
| 2 1 | 2 2 | 26 | | 0.653052 |
|
||
| 2 1 | 4 2 | 28 | | -0.270194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061558 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069043 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083084 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068490 |
|
||
| 2 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 |
|
||
| 2 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063111 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078206 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.191565
|
||
|
||
Printed all double excitations greater than 0.057469
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.182930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182936 4.977933
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.782726104044254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1218 %
|
||
|
||
Double Excitation Contribution : 8.8782 %
|
||
|
||
||T1||/||T2|| : 3.2037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.702593 |
|
||
| 2 1 | 2 2 | 26 | | -0.585637 |
|
||
| 2 1 | 3 2 | 27 | | 0.194845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065999 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087204 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063968 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066228 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.190915
|
||
|
||
Printed all double excitations greater than 0.059593
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
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= 0.303470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1635838091 4.4513418811
|
||
2 0.2581531858 7.0247055241
|
||
3 0.3032888738 8.2529100725
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.802077962066229
|
||
@@ 2 2 -7.707508585396951
|
||
@@ 2 3 -7.662372897372742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
|
||
|
||
||T1||/||T2|| : 8.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | -0.626022 |
|
||
| 2 1 | 2 2 | 26 | | 0.638209 |
|
||
| 2 1 | 3 2 | 27 | | -0.293714 |
|
||
| 2 1 | 4 2 | 28 | | -0.276914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035310 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0073 % / 2.0387 %
|
||
|
||
||T1||/||T2|| : 6.9192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.756662 |
|
||
| 2 1 | 2 2 | 26 | | 0.523974 |
|
||
| 2 1 | 4 2 | 28 | | -0.292368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030239 |
|
||
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 |
|
||
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.197943
|
||
|
||
|
||
Printed all double excitations greater than 0.028608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0071 % / 2.0176 %
|
||
|
||
||T1||/||T2|| : 6.9563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | 0.367984 |
|
||
| 2 1 | 3 2 | 27 | | 0.894556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043651 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040107 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043521 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050806 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042670 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032093 |
|
||
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034692 |
|
||
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.197965
|
||
|
||
|
||
Printed all double excitations greater than 0.028459
|
||
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= 0.303289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163584 4.451342
|
||
2 0.258153 7.024705
|
||
3 0.303289 8.252910
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.662372901559650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
|
||
|
||
||T1||/||T2|| : 8.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | -0.626022 |
|
||
| 2 1 | 2 2 | 26 | | 0.638209 |
|
||
| 2 1 | 3 2 | 27 | | -0.293714 |
|
||
| 2 1 | 4 2 | 28 | | -0.276914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035310 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0073 % / 2.0387 %
|
||
|
||
||T1||/||T2|| : 6.9192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.756662 |
|
||
| 2 1 | 2 2 | 26 | | 0.523974 |
|
||
| 2 1 | 4 2 | 28 | | -0.292368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030239 |
|
||
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 |
|
||
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.197943
|
||
|
||
|
||
Printed all double excitations greater than 0.028608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0071 % / 2.0176 %
|
||
|
||
||T1||/||T2|| : 6.9563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 26 | | 0.367984 |
|
||
| 2 1 | 3 2 | 27 | | 0.894556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043651 |
|
||
| 2 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040107 |
|
||
| 2 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043521 |
|
||
| 2 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050806 |
|
||
| 2 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042670 |
|
||
| 2 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032093 |
|
||
| 2 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034692 |
|
||
| 2 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.197965
|
||
|
||
|
||
Printed all double excitations greater than 0.028459
|
||
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= 0.258153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163583 4.451322
|
||
2 0.258152 7.024681
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.707509503127713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
|
||
|
||
||T1||/||T2|| : 8.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | -0.626024 |
|
||
| 2 1 | 2 2 | 26 | | 0.638208 |
|
||
| 2 1 | 3 2 | 27 | | -0.293714 |
|
||
| 2 1 | 4 2 | 28 | | -0.276913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035311 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0073 % / 2.0387 %
|
||
|
||
||T1||/||T2|| : 6.9192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | 0.756660 |
|
||
| 2 1 | 2 2 | 26 | | 0.523975 |
|
||
| 2 1 | 4 2 | 28 | | -0.292369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 |
|
||
| 2 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030238 |
|
||
| 2 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 |
|
||
| 2 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.197943
|
||
|
||
|
||
Printed all double excitations greater than 0.028608
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163582 4.451283
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.802080121145603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
|
||
|
||
||T1||/||T2|| : 8.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 25 | | -0.626024 |
|
||
| 2 1 | 2 2 | 26 | | 0.638208 |
|
||
| 2 1 | 3 2 | 27 | | -0.293714 |
|
||
| 2 1 | 4 2 | 28 | | -0.276913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
|
||
| 2 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
|
||
| 2 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035311 |
|
||
| 2 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
|
||
| 2 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
|
||
| 2 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
|
||
| 2 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
|
||
| 2 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024635
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 5328
|
||
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= 0.311622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1829271399 4.9777006853
|
||
2 0.2652574754 7.2180230779
|
||
3 0.3113892967 8.4733337924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.782734631342871
|
||
@@ 3 2 -7.700404295798975
|
||
@@ 3 3 -7.654272474467204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1218 %
|
||
|
||
Double Excitation Contribution : 8.8782 %
|
||
|
||
||T1||/||T2|| : 3.2037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.702587 |
|
||
| 3 1 | 2 2 | 26 | | -0.585642 |
|
||
| 3 1 | 3 2 | 27 | | 0.194845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065998 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087203 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063969 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066229 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.190915
|
||
|
||
Printed all double excitations greater than 0.059593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7433 %
|
||
|
||
Double Excitation Contribution : 8.2567 %
|
||
|
||
||T1||/||T2|| : 3.3334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.640090 |
|
||
| 3 1 | 2 2 | 26 | | 0.653047 |
|
||
| 3 1 | 4 2 | 28 | | -0.270193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061559 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069044 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083085 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068491 |
|
||
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063110 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078205 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.191565
|
||
|
||
Printed all double excitations greater than 0.057469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3924 %
|
||
|
||
Double Excitation Contribution : 8.6076 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.922115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085161 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070305 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079491 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100341 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123620 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095146 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067375 |
|
||
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.085062 |
|
||
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062092 |
|
||
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.191199
|
||
|
||
Printed all double excitations greater than 0.058677
|
||
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= 0.311389
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182927 4.977701
|
||
2 0.265257 7.218023
|
||
3 0.311389 8.473334
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.654272463472649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9777 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1218 %
|
||
|
||
Double Excitation Contribution : 8.8782 %
|
||
|
||
||T1||/||T2|| : 3.2037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.702587 |
|
||
| 3 1 | 2 2 | 26 | | -0.585642 |
|
||
| 3 1 | 3 2 | 27 | | 0.194845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065998 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087203 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063969 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066229 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069819 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.190915
|
||
|
||
Printed all double excitations greater than 0.059593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7433 %
|
||
|
||
Double Excitation Contribution : 8.2567 %
|
||
|
||
||T1||/||T2|| : 3.3334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.640090 |
|
||
| 3 1 | 2 2 | 26 | | 0.653047 |
|
||
| 3 1 | 4 2 | 28 | | -0.270193 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061559 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069044 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083085 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068491 |
|
||
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063110 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078205 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.191565
|
||
|
||
Printed all double excitations greater than 0.057469
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4733 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3924 %
|
||
|
||
Double Excitation Contribution : 8.6076 %
|
||
|
||
||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 | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 27 | | 0.922115 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | 2333 | -0.085161 |
|
||
| 3 1 1 1 | 6 5 2 2 | 30 49 | 2334 | 0.070305 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | 2335 | 0.079491 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | 2336 | 0.100341 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | 2339 | 0.123620 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | 2341 | 0.095146 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | 2342 | -0.067375 |
|
||
| 3 1 1 1 | 16 5 2 2 | 40 49 | 2344 | 0.085062 |
|
||
| 3 1 1 1 | 19 5 2 2 | 43 49 | 2347 | 0.062092 |
|
||
| 3 1 1 1 | 20 5 2 2 | 44 49 | 2348 | -0.070839 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9612
|
||
|
||
Printed all single excitations greater than 0.191199
|
||
|
||
Printed all double excitations greater than 0.058677
|
||
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= 0.265257
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182930 4.977785
|
||
2 0.265260 7.218088
|
||
|
||
Converged root to diff. -0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.700401910423435
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9778 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1218 %
|
||
|
||
Double Excitation Contribution : 8.8782 %
|
||
|
||
||T1||/||T2|| : 3.2037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.702593 |
|
||
| 3 1 | 2 2 | 26 | | -0.585637 |
|
||
| 3 1 | 3 2 | 27 | | 0.194845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065999 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087204 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063968 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066228 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.190915
|
||
|
||
Printed all double excitations greater than 0.059593
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7433 %
|
||
|
||
Double Excitation Contribution : 8.2567 %
|
||
|
||
||T1||/||T2|| : 3.3334
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.640085 |
|
||
| 3 1 | 2 2 | 26 | | 0.653052 |
|
||
| 3 1 | 4 2 | 28 | | -0.270194 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.061558 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.069043 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.083084 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.068490 |
|
||
| 3 1 1 1 | 8 2 1 2 | 8 46 | 2168 | 0.058266 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | -0.063863 |
|
||
| 3 1 1 1 | 15 3 2 2 | 39 47 | 2247 | 0.063111 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | 0.068126 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | 0.078206 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | 2253 | 0.059332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.191565
|
||
|
||
Printed all double excitations greater than 0.057469
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.182930
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.182936 4.977933
|
||
|
||
Converged root to diff. -0.000005 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.782726104044254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9779 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1218 %
|
||
|
||
Double Excitation Contribution : 8.8782 %
|
||
|
||
||T1||/||T2|| : 3.2037
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.702593 |
|
||
| 3 1 | 2 2 | 26 | | -0.585637 |
|
||
| 3 1 | 3 2 | 27 | | 0.194845 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | 2157 | -0.071893 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | 2159 | 0.065999 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | 2160 | 0.077051 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | 2163 | 0.087204 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | 2165 | 0.067555 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | 2245 | 0.063968 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | 2248 | -0.066228 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | 2251 | -0.069818 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9568
|
||
|
||
Printed all single excitations greater than 0.190915
|
||
|
||
Printed all double excitations greater than 0.059593
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 10608
|
||
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= 0.303470
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1635838091 4.4513418811
|
||
2 0.2581531858 7.0247055241
|
||
3 0.3032888738 8.2529100725
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.802077962066229
|
||
@@ 3 2 -7.707508585396952
|
||
@@ 3 3 -7.662372897372742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
|
||
|
||
||T1||/||T2|| : 8.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | -0.626022 |
|
||
| 3 1 | 2 2 | 26 | | 0.638209 |
|
||
| 3 1 | 3 2 | 27 | | -0.293714 |
|
||
| 3 1 | 4 2 | 28 | | -0.276914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035310 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0073 % / 2.0387 %
|
||
|
||
||T1||/||T2|| : 6.9192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.756662 |
|
||
| 3 1 | 2 2 | 26 | | 0.523974 |
|
||
| 3 1 | 4 2 | 28 | | -0.292368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030239 |
|
||
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 |
|
||
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.197943
|
||
|
||
|
||
Printed all double excitations greater than 0.028608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0071 % / 2.0176 %
|
||
|
||
||T1||/||T2|| : 6.9563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | 0.367984 |
|
||
| 3 1 | 3 2 | 27 | | 0.894556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043651 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040107 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043521 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050806 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042670 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032093 |
|
||
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034692 |
|
||
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.197965
|
||
|
||
|
||
Printed all double excitations greater than 0.028459
|
||
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= 0.303289
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163584 4.451342
|
||
2 0.258153 7.024705
|
||
3 0.303289 8.252910
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.662372901559650
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
|
||
|
||
||T1||/||T2|| : 8.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | -0.626022 |
|
||
| 3 1 | 2 2 | 26 | | 0.638209 |
|
||
| 3 1 | 3 2 | 27 | | -0.293714 |
|
||
| 3 1 | 4 2 | 28 | | -0.276914 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035310 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0073 % / 2.0387 %
|
||
|
||
||T1||/||T2|| : 6.9192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.756662 |
|
||
| 3 1 | 2 2 | 26 | | 0.523974 |
|
||
| 3 1 | 4 2 | 28 | | -0.292368 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030239 |
|
||
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 |
|
||
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.197943
|
||
|
||
|
||
Printed all double excitations greater than 0.028608
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.2529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9753 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0071 % / 2.0176 %
|
||
|
||
||T1||/||T2|| : 6.9563
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 26 | | 0.367984 |
|
||
| 3 1 | 3 2 | 27 | | 0.894556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 5 5 2 2 | 29 49 | (-) 2333 | 0.043651 |
|
||
| 3 1 1 1 | 7 5 2 2 | 31 49 | (-) 2335 | -0.040107 |
|
||
| 3 1 1 1 | 8 5 2 2 | 32 49 | (-) 2336 | -0.043521 |
|
||
| 3 1 1 1 | 11 5 2 2 | 35 49 | (-) 2339 | -0.050806 |
|
||
| 3 1 1 1 | 13 5 2 2 | 37 49 | (-) 2341 | -0.042670 |
|
||
| 3 1 1 1 | 14 5 2 2 | 38 49 | (-) 2342 | 0.032093 |
|
||
| 3 1 1 1 | 16 5 2 2 | 40 49 | (-) 2344 | -0.034692 |
|
||
| 3 1 1 1 | 20 5 2 2 | 44 49 | (-) 2348 | 0.031978 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9740
|
||
|
||
|
||
Printed all single excitations greater than 0.197965
|
||
|
||
|
||
Printed all double excitations greater than 0.028459
|
||
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= 0.258153
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163583 4.451322
|
||
2 0.258152 7.024681
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.707509503127714
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
|
||
|
||
||T1||/||T2|| : 8.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | -0.626024 |
|
||
| 3 1 | 2 2 | 26 | | 0.638208 |
|
||
| 3 1 | 3 2 | 27 | | -0.293714 |
|
||
| 3 1 | 4 2 | 28 | | -0.276913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035311 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024635
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0247 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9540 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0073 % / 2.0387 %
|
||
|
||
||T1||/||T2|| : 6.9192
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | 0.756660 |
|
||
| 3 1 | 2 2 | 26 | | 0.523975 |
|
||
| 3 1 | 4 2 | 28 | | -0.292369 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | 0.037387 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | -0.035775 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | -0.041562 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | -0.050410 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | -0.040462 |
|
||
| 3 1 1 1 | 6 2 1 2 | 6 46 | (-) 2166 | 0.030238 |
|
||
| 3 1 1 1 | 8 2 1 2 | 8 46 | (-) 2168 | -0.034631 |
|
||
| 3 1 1 1 | 12 2 1 2 | 12 46 | (-) 2172 | 0.030390 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
|
||
Printed all single excitations greater than 0.197943
|
||
|
||
|
||
Printed all double excitations greater than 0.028608
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.163583
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.163582 4.451283
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.802080121145603
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4513 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4828 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0100 % / 1.5071 %
|
||
|
||
||T1||/||T2|| : 8.0568
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 25 | | -0.626024 |
|
||
| 3 1 | 2 2 | 26 | | 0.638208 |
|
||
| 3 1 | 3 2 | 27 | | -0.293714 |
|
||
| 3 1 | 4 2 | 28 | | -0.276913 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 21 1 2 2 | 45 45 | (-) 2157 | -0.027212 |
|
||
| 3 1 1 1 | 23 1 2 2 | 47 45 | (-) 2159 | 0.025152 |
|
||
| 3 1 1 1 | 24 1 2 2 | 48 45 | (-) 2160 | 0.030238 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 46 | (-) 2163 | 0.035311 |
|
||
| 3 1 1 1 | 5 2 1 2 | 5 46 | (-) 2165 | 0.028242 |
|
||
| 3 1 1 1 | 13 3 2 2 | 37 47 | (-) 2245 | 0.024907 |
|
||
| 3 1 1 1 | 16 3 2 2 | 40 47 | (-) 2248 | -0.027787 |
|
||
| 3 1 1 1 | 19 3 2 2 | 43 47 | (-) 2251 | -0.031605 |
|
||
| 3 1 1 1 | 21 3 2 2 | 45 47 | (-) 2253 | -0.024861 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198477
|
||
|
||
|
||
Printed all double excitations greater than 0.024635
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 4262
|
||
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= 0.585565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3091229755 8.4116640557
|
||
2 0.5521921361 15.0259123720
|
||
3 0.5845703804 15.9069692185
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.656538795660795
|
||
@@ 4 2 -7.413469635148804
|
||
@@ 4 3 -7.381091390819023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4452 %
|
||
|
||
Double Excitation Contribution : 8.5548 %
|
||
|
||
||T1||/||T2|| : 3.2695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.944395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091476 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066474 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084359 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100756 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116182 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.092049 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073600 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077996 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.191254
|
||
|
||
Printed all double excitations greater than 0.058497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.9479 %
|
||
|
||
Double Excitation Contribution : 38.0521 %
|
||
|
||
||T1||/||T2|| : 1.2759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.505454 |
|
||
| 4 1 | 3 2 | 14 | | 0.577623 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.153689 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.153689 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.218504 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.151848 |
|
||
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.141014 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.151848 |
|
||
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.141014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8775
|
||
|
||
Printed all single excitations greater than 0.157414
|
||
|
||
Printed all double excitations greater than 0.123373
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.8266 %
|
||
|
||
Double Excitation Contribution : 18.1734 %
|
||
|
||
||T1||/||T2|| : 2.1219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.802931 |
|
||
| 4 1 | 3 2 | 14 | | 0.411578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.097190 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.097190 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.104760 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.091029 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.091029 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.086961 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.091597 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.100126 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.180916
|
||
|
||
Printed all double excitations greater than 0.085261
|
||
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= 0.584570
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309123 8.411665
|
||
2 0.552193 15.025930
|
||
3 0.584571 15.906976
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.381091151695914
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4452 %
|
||
|
||
Double Excitation Contribution : 8.5548 %
|
||
|
||
||T1||/||T2|| : 3.2695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.944395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091476 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066474 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084359 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100756 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116182 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.092049 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073600 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077996 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073623 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.191254
|
||
|
||
Printed all double excitations greater than 0.058497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0259 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.9482 %
|
||
|
||
Double Excitation Contribution : 38.0518 %
|
||
|
||
||T1||/||T2|| : 1.2759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.505463 |
|
||
| 4 1 | 3 2 | 14 | | 0.577619 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.153688 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.153688 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.218503 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.151847 |
|
||
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.141013 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.151847 |
|
||
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.141013 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8775
|
||
|
||
Printed all single excitations greater than 0.157414
|
||
|
||
Printed all double excitations greater than 0.123372
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.9070 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.8262 %
|
||
|
||
Double Excitation Contribution : 18.1738 %
|
||
|
||
||T1||/||T2|| : 2.1219
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.802926 |
|
||
| 4 1 | 3 2 | 14 | | 0.411584 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.097191 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.097191 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.104762 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.091030 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.091030 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | 3405 | 0.086961 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | 3408 | -0.091597 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | 3411 | -0.100125 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9415
|
||
|
||
Printed all single excitations greater than 0.180916
|
||
|
||
Printed all double excitations greater than 0.085261
|
||
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= 0.552193
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309125 8.411712
|
||
2 0.552213 15.026486
|
||
|
||
Converged root to diff. -0.000020 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.413448554246104
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4453 %
|
||
|
||
Double Excitation Contribution : 8.5547 %
|
||
|
||
||T1||/||T2|| : 3.2695
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.944395 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091477 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066474 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084359 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100757 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116182 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.092049 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073600 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077996 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073624 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.191254
|
||
|
||
Printed all double excitations greater than 0.058497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 61.9482 %
|
||
|
||
Double Excitation Contribution : 38.0518 %
|
||
|
||
||T1||/||T2|| : 1.2759
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.505463 |
|
||
| 4 1 | 3 2 | 14 | | 0.577620 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 26 25 | 1178 | 0.153688 |
|
||
| 3 2 1 1 | 1 2 2 2 | 25 26 | 1225 | 0.153688 |
|
||
| 3 2 1 1 | 2 2 2 2 | 26 26 | 1226 | -0.218503 |
|
||
| 3 2 1 1 | 3 2 2 2 | 27 26 | 1227 | 0.151847 |
|
||
| 3 2 1 1 | 4 2 2 2 | 28 26 | 1228 | 0.141014 |
|
||
| 3 2 1 1 | 2 3 2 2 | 26 27 | 1274 | 0.151847 |
|
||
| 3 2 1 1 | 2 4 2 2 | 26 28 | 1322 | 0.141014 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8775
|
||
|
||
Printed all single excitations greater than 0.157414
|
||
|
||
Printed all double excitations greater than 0.123372
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.309125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309138 8.412068
|
||
|
||
Converged root to diff. -0.000013 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.656523966788283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4121 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4535 %
|
||
|
||
Double Excitation Contribution : 8.5465 %
|
||
|
||
||T1||/||T2|| : 3.2712
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.944439 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | 3317 | -0.091393 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | 3318 | 0.066429 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | 3319 | 0.084289 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | 3320 | 0.100698 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | 3323 | 0.116121 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | 3325 | 0.092022 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | 3326 | -0.073566 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | 3328 | 0.077984 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | 3332 | -0.073613 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.191263
|
||
|
||
Printed all double excitations greater than 0.058469
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 8502
|
||
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= 0.588259
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3089965526 8.4082239110
|
||
2 0.5663706014 15.4117280389
|
||
3 0.5880516352 16.0016989799
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.656665218654962
|
||
@@ 4 2 -7.399291169845817
|
||
@@ 4 3 -7.377610136036656
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0067 % / 2.1239 %
|
||
|
||
||T1||/||T2|| : 6.7775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.976339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046608 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033891 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043155 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050993 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059756 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047256 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037981 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040045 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029898 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.038093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197858
|
||
|
||
|
||
Printed all double excitations greater than 0.029193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0080 % / 2.0084 %
|
||
|
||
||T1||/||T2|| : 6.9710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.758591 |
|
||
| 4 1 | 3 2 | 14 | | 0.608909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035521 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032667 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038740 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043105 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033404 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029982 |
|
||
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029764 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.029321 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197973
|
||
|
||
|
||
Printed all double excitations greater than 0.028399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0076 % / 2.1385 %
|
||
|
||
||T1||/||T2|| : 6.7524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.619562 |
|
||
| 4 1 | 3 2 | 14 | | 0.766611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029482 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032934 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036613 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035463 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032693 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.037672 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.045223 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.036084 |
|
||
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.197842
|
||
|
||
|
||
Printed all double excitations greater than 0.029299
|
||
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= 0.588052
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308997 8.408224
|
||
2 0.566371 15.411728
|
||
3 0.588052 16.001699
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.377610140781239
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0067 % / 2.1239 %
|
||
|
||
||T1||/||T2|| : 6.7775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.976339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046608 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033891 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043155 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050993 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059756 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047256 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037981 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040045 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029898 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.038093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197858
|
||
|
||
|
||
Printed all double excitations greater than 0.029193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0080 % / 2.0084 %
|
||
|
||
||T1||/||T2|| : 6.9710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.758591 |
|
||
| 4 1 | 3 2 | 14 | | 0.608909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035521 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032667 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038740 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043105 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033404 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029982 |
|
||
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029764 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.029321 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197973
|
||
|
||
|
||
Printed all double excitations greater than 0.028399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.0017 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8539 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0076 % / 2.1385 %
|
||
|
||
||T1||/||T2|| : 6.7524
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | -0.619562 |
|
||
| 4 1 | 3 2 | 14 | | 0.766611 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | -0.029482 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | 0.032934 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | 0.036613 |
|
||
| 4 1 1 1 | 1 11 1 2 | 1 55 | (-) 3493 | 0.035463 |
|
||
| 4 1 1 1 | 3 11 1 2 | 3 55 | (-) 3495 | -0.032693 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.037672 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.045223 |
|
||
| 4 1 1 1 | 9 11 1 2 | 9 55 | (-) 3501 | -0.036084 |
|
||
| 4 1 1 1 | 1 11 2 2 | 12 55 | (-) 3504 | -0.030355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
|
||
Printed all single excitations greater than 0.197842
|
||
|
||
|
||
Printed all double excitations greater than 0.029299
|
||
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= 0.566371
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.308996 8.408207
|
||
2 0.566370 15.411715
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.399291648727497
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8694 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0067 % / 2.1239 %
|
||
|
||
||T1||/||T2|| : 6.7775
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.976339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046608 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033891 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043155 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050993 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059756 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047256 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037981 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040045 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029898 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.038093 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197858
|
||
|
||
|
||
Printed all double excitations greater than 0.029193
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4117 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9837 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0080 % / 2.0084 %
|
||
|
||
||T1||/||T2|| : 6.9710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 2 | 13 | | 0.758591 |
|
||
| 4 1 | 3 2 | 14 | | 0.608909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 7 1 2 | 1 51 | (-) 3405 | 0.035521 |
|
||
| 4 1 1 1 | 3 7 1 2 | 3 51 | (-) 3407 | -0.032667 |
|
||
| 4 1 1 1 | 4 7 1 2 | 4 51 | (-) 3408 | -0.038740 |
|
||
| 4 1 1 1 | 7 7 1 2 | 7 51 | (-) 3411 | -0.043105 |
|
||
| 4 1 1 1 | 9 7 1 2 | 9 51 | (-) 3413 | -0.033404 |
|
||
| 4 1 1 1 | 10 7 1 2 | 10 51 | (-) 3414 | 0.029982 |
|
||
| 4 1 1 1 | 5 7 2 2 | 16 51 | (-) 3420 | 0.029764 |
|
||
| 4 1 1 1 | 4 11 1 2 | 4 55 | (-) 3496 | -0.029321 |
|
||
| 4 1 1 1 | 7 11 1 2 | 7 55 | (-) 3499 | -0.033771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.197973
|
||
|
||
|
||
Printed all double excitations greater than 0.028399
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.308996
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.309005 8.408441
|
||
|
||
Converged root to diff. -0.000009 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.656657248762955
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.4084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8715 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0067 % / 2.1218 %
|
||
|
||
||T1||/||T2|| : 6.7809
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 12 | | 0.976350 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 3 1 2 | 1 47 | (-) 3317 | 0.046562 |
|
||
| 4 1 1 1 | 2 3 1 2 | 2 47 | (-) 3318 | -0.033866 |
|
||
| 4 1 1 1 | 3 3 1 2 | 3 47 | (-) 3319 | -0.043115 |
|
||
| 4 1 1 1 | 4 3 1 2 | 4 47 | (-) 3320 | -0.050961 |
|
||
| 4 1 1 1 | 7 3 1 2 | 7 47 | (-) 3323 | -0.059723 |
|
||
| 4 1 1 1 | 9 3 1 2 | 9 47 | (-) 3325 | -0.047242 |
|
||
| 4 1 1 1 | 10 3 1 2 | 10 47 | (-) 3326 | 0.037965 |
|
||
| 4 1 1 1 | 1 3 2 2 | 12 47 | (-) 3328 | -0.040038 |
|
||
| 4 1 1 1 | 4 3 2 2 | 15 47 | (-) 3331 | -0.029901 |
|
||
| 4 1 1 1 | 5 3 2 2 | 16 47 | (-) 3332 | 0.038091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.197860
|
||
|
||
|
||
Printed all double excitations greater than 0.029179
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.8908496898
|
||
Total MP2 energy: -7.9533411885
|
||
Total CC2 energy: -7.9534449603
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1522891 | 4.14400 | 33423.586 | 96.43 |
|
||
| ^1A1 | 2 | 0.2421086 | 6.58811 | 53136.698 | 95.63 |
|
||
| ^1A1 | 3 | 0.2578846 | 7.01740 | 56599.131 | 95.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1341154 | 3.64947 | 29434.935 | 99.49 |
|
||
| ^3A1 | 2 | 0.2257016 | 6.14165 | 49535.782 | 99.24 |
|
||
| ^3A1 | 3 | 0.2536269 | 6.90154 | 55664.663 | 98.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1913288 | 5.20632 | 41991.825 | 95.67 |
|
||
| ^1B1 | 2 | 0.2711295 | 7.37781 | 59506.051 | 95.55 |
|
||
| ^1B1 | 3 | 0.3196568 | 8.69830 | 70156.551 | 95.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1686352 | 4.58880 | 37011.143 | 99.47 |
|
||
| ^3B1 | 2 | 0.2630265 | 7.15731 | 57727.642 | 98.92 |
|
||
| ^3B1 | 3 | 0.3104587 | 8.44801 | 68137.801 | 99.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1913288 | 5.20632 | 41991.825 | 95.67 |
|
||
| ^1B2 | 2 | 0.2711295 | 7.37781 | 59506.051 | 95.55 |
|
||
| ^1B2 | 3 | 0.3196568 | 8.69830 | 70156.551 | 95.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1686352 | 4.58880 | 37011.143 | 99.47 |
|
||
| ^3B2 | 2 | 0.2630265 | 7.15731 | 57727.642 | 98.92 |
|
||
| ^3B2 | 3 | 0.3104587 | 8.44801 | 68137.801 | 99.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3161904 | 8.60398 | 69395.770 | 95.57 |
|
||
| ^1A2 | 2 | 0.5748434 | 15.64228 | 126163.539 | 95.18 |
|
||
| ^1A2 | 3 | 0.5979983 | 16.27236 | 131245.450 | 95.73 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3170523 | 8.62743 | 69584.926 | 99.09 |
|
||
| ^3A2 | 2 | 0.5743819 | 15.62973 | 126062.249 | 99.20 |
|
||
| ^3A2 | 3 | 0.5970718 | 16.24715 | 131042.112 | 99.19 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8011558966
|
||
2 ^1A1 -7.7113363490
|
||
3 ^1A1 -7.6955603438
|
||
1 ^3A1 -7.8193295273
|
||
2 ^3A1 -7.7277433296
|
||
3 ^3A1 -7.6998180893
|
||
1 ^1B1 -7.7621161242
|
||
2 ^1B1 -7.6823154383
|
||
3 ^1B1 -7.6337881900
|
||
1 ^3B1 -7.7848097849
|
||
2 ^3B1 -7.6904184665
|
||
3 ^3B1 -7.6429862921
|
||
1 ^1B2 -7.7621161242
|
||
2 ^1B2 -7.6823154383
|
||
3 ^1B2 -7.6337881900
|
||
1 ^3B2 -7.7848097849
|
||
2 ^3B2 -7.6904184665
|
||
3 ^3B2 -7.6429862921
|
||
1 ^1A2 -7.6372545633
|
||
2 ^1A2 -7.3786015763
|
||
3 ^1A2 -7.3554466841
|
||
1 ^3A2 -7.6363927071
|
||
2 ^3A2 -7.3790630865
|
||
3 ^3A2 -7.3563731588
|
||
|
||
|
||
Total SCF energy: -7.8908496898
|
||
Total RSTAR energy: -7.9534449603
|
||
Total CCSD energy: -7.9654396306
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1442299 | 3.92469 | 31654.797 | 91.99 |
|
||
| ^1A1 | 2 | 0.2353966 | 6.40547 | 51663.579 | 91.59 |
|
||
| ^1A1 | 3 | 0.2528077 | 6.87925 | 55484.871 | 92.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1311960 | 3.57003 | 28794.200 | 98.84 |
|
||
| ^3A1 | 2 | 0.2213551 | 6.02338 | 48581.825 | 98.36 |
|
||
| ^3A1 | 3 | 0.2490615 | 6.77731 | 54662.691 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1832503 | 4.98649 | 40218.792 | 91.33 |
|
||
| ^1B1 | 2 | 0.2654995 | 7.22461 | 58270.408 | 91.93 |
|
||
| ^1B1 | 3 | 0.3116216 | 8.47966 | 68393.036 | 91.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1637104 | 4.45479 | 35930.278 | 98.52 |
|
||
| ^3B1 | 2 | 0.2583424 | 7.02985 | 56699.594 | 98.00 |
|
||
| ^3B1 | 3 | 0.3034698 | 8.25783 | 66603.914 | 98.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1832503 | 4.98649 | 40218.792 | 91.33 |
|
||
| ^1B2 | 2 | 0.2654995 | 7.22461 | 58270.408 | 91.93 |
|
||
| ^1B2 | 3 | 0.3116216 | 8.47966 | 68393.036 | 91.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1637104 | 4.45479 | 35930.278 | 98.52 |
|
||
| ^3B2 | 2 | 0.2583424 | 7.02985 | 56699.594 | 98.00 |
|
||
| ^3B2 | 3 | 0.3034698 | 8.25783 | 66603.914 | 98.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3093596 | 8.41810 | 67896.586 | 91.63 |
|
||
| ^1A2 | 2 | 0.5549534 | 15.10105 | 121798.201 | 68.58 |
|
||
| ^1A2 | 3 | 0.5855650 | 15.93403 | 128516.667 | 84.60 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3091850 | 8.41335 | 67858.270 | 97.92 |
|
||
| ^3A2 | 2 | 0.5665508 | 15.41663 | 124343.531 | 98.03 |
|
||
| ^3A2 | 3 | 0.5882595 | 16.00735 | 129108.027 | 97.91 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8212097613
|
||
2 ^1A1 -7.7300430407
|
||
3 ^1A1 -7.7126319524
|
||
1 ^3A1 -7.8342436023
|
||
2 ^3A1 -7.7440845479
|
||
3 ^3A1 -7.7163780813
|
||
1 ^1B1 -7.7821893311
|
||
2 ^1B1 -7.6999401149
|
||
3 ^1B1 -7.6538180278
|
||
1 ^3B1 -7.8017292360
|
||
2 ^3B1 -7.7070972672
|
||
3 ^3B1 -7.6619698653
|
||
1 ^1B2 -7.7821893311
|
||
2 ^1B2 -7.6999401149
|
||
3 ^1B2 -7.6538180278
|
||
1 ^3B2 -7.8017292360
|
||
2 ^3B2 -7.7070972672
|
||
3 ^3B2 -7.6619698653
|
||
1 ^1A2 -7.6560800183
|
||
2 ^1A2 -7.4104861908
|
||
3 ^1A2 -7.3798746025
|
||
1 ^3A2 -7.6562546010
|
||
2 ^3A2 -7.3988888125
|
||
3 ^3A2 -7.3771801713
|
||
|
||
|
||
Total SCF energy: -7.8908496898
|
||
Total RSTAR energy: -7.9654396306
|
||
Total CC3 energy: -7.9656617712
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1438274 | 3.91374 | 31566.464 | 91.73 |
|
||
| ^1A1 | 2 | 0.2351365 | 6.39839 | 51606.492 | 91.42 |
|
||
| ^1A1 | 3 | 0.2525722 | 6.87284 | 55433.185 | 92.46 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1311740 | 3.56943 | 28789.363 | 98.81 |
|
||
| ^3A1 | 2 | 0.2212187 | 6.01967 | 48551.885 | 98.32 |
|
||
| ^3A1 | 3 | 0.2488744 | 6.77222 | 54621.627 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1829357 | 4.97793 | 40149.738 | 91.12 |
|
||
| ^1B1 | 2 | 0.2652599 | 7.21809 | 58217.810 | 91.74 |
|
||
| ^1B1 | 3 | 0.3113893 | 8.47333 | 68342.053 | 91.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1635817 | 4.45128 | 35902.022 | 98.48 |
|
||
| ^3B1 | 2 | 0.2581523 | 7.02468 | 56657.873 | 97.95 |
|
||
| ^3B1 | 3 | 0.3032889 | 8.25291 | 66564.212 | 97.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1829357 | 4.97793 | 40149.738 | 91.12 |
|
||
| ^1B2 | 2 | 0.2652599 | 7.21809 | 58217.810 | 91.74 |
|
||
| ^1B2 | 3 | 0.3113893 | 8.47333 | 68342.053 | 91.39 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1635817 | 4.45128 | 35902.022 | 98.48 |
|
||
| ^3B2 | 2 | 0.2581523 | 7.02468 | 56657.873 | 97.95 |
|
||
| ^3B2 | 3 | 0.3032889 | 8.25291 | 66564.212 | 97.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3091378 | 8.41207 | 67847.905 | 91.45 |
|
||
| ^1A2 | 2 | 0.5522132 | 15.02649 | 121196.791 | 61.95 |
|
||
| ^1A2 | 3 | 0.5845706 | 15.90698 | 128298.420 | 81.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3090045 | 8.40844 | 67818.653 | 97.87 |
|
||
| ^3A2 | 2 | 0.5663701 | 15.41172 | 124303.873 | 97.98 |
|
||
| ^3A2 | 3 | 0.5880516 | 16.00170 | 129062.414 | 97.85 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8218343784
|
||
2 ^1A1 -7.7305252922
|
||
3 ^1A1 -7.7130895947
|
||
1 ^3A1 -7.8344877820
|
||
2 ^3A1 -7.7444431049
|
||
3 ^3A1 -7.7167873264
|
||
1 ^1B1 -7.7827261040
|
||
2 ^1B1 -7.7004019104
|
||
3 ^1B1 -7.6542724635
|
||
1 ^3B1 -7.8020801211
|
||
2 ^3B1 -7.7075095031
|
||
3 ^3B1 -7.6623729016
|
||
1 ^1B2 -7.7827261040
|
||
2 ^1B2 -7.7004019104
|
||
3 ^1B2 -7.6542724635
|
||
1 ^3B2 -7.8020801211
|
||
2 ^3B2 -7.7075095031
|
||
3 ^3B2 -7.6623729016
|
||
1 ^1A2 -7.6565239668
|
||
2 ^1A2 -7.4134485542
|
||
3 ^1A2 -7.3810911517
|
||
1 ^3A2 -7.6566572488
|
||
2 ^3A2 -7.3992916487
|
||
3 ^3A2 -7.3776101408
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 2085.988 533.135
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:30:54 2020
|
||
Host name : nazare094.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 34 minutes 49 seconds
|
||
Total wall time used in DALTON: 8 minutes 54 seconds
|
||
|
||
|
||
Date and time (Linux) : Sat Jan 18 07:30:54 2020
|
||
Host name : nazare094.cluster
|