8468 lines
357 KiB
Plaintext
8468 lines
357 KiB
Plaintext
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||
|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
|
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|
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----------------------------------------------------------------------------
|
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|
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NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
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||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
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,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
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||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
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||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
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||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
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"The Dalton quantum chemistry program system",
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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|
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
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|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
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||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
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||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
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||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
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Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
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Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
Ove Christiansen, Aarhus University, Denmark (CC module)
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||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
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Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
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Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
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Paal Dahle, University of Oslo, Norway (Parallelization)
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||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
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Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
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||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
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||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
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||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
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||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
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||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
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)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
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)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
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||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
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)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
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)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
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||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
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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||
|
||
Date and time (Linux) : Wed Oct 9 17:25:21 2019
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||
Host name : nazare077.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
1 0
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVTZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=2 Charge=0 Cartesian
|
||
Charge=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
|
||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 1.500
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** 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
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
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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
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
Atomic type no. 2
|
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--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.18840597 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.31159403 Isotope 1
|
||
|
||
The following elements were found: X Y
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: C(oo,v)
|
||
@ Represented as: C2v
|
||
|
||
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
E | E C2z Oxz Oyz
|
||
C2z | C2z E Oyz Oxz
|
||
Oxz | Oxz Oyz E C2z
|
||
Oyz | Oyz Oxz C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z Oxz Oyz
|
||
-----+--------------------
|
||
A1 | 1 1 1 1
|
||
B1 | 1 -1 1 -1
|
||
B2 | 1 -1 -1 1
|
||
A2 | 1 1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| A1 B1 B2 A2
|
||
-----+--------------------
|
||
A1 | A1 B1 B2 A2
|
||
B1 | B1 A1 A2 B2
|
||
B2 | B2 A2 A1 B1
|
||
A2 | A2 B2 B1 A1
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 2
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
|
||
H 1 1.0000 17 15 [5s2p1d|3s2p1d]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 65 50
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1884059732
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3115940268
|
||
|
||
|
||
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 : 0.793766 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.793766
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.555237 0.000000 1.000000 0.000000
|
||
IC 0.555237 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 910204.79 MHz ( 30.361164 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 2.000000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 24 11 11 4
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li pz 7
|
||
6 Li pz 10
|
||
7 Li pz 13
|
||
8 Li dxx 14
|
||
9 Li dyy 17
|
||
10 Li dzz 19
|
||
11 Li dxx 20
|
||
12 Li dyy 23
|
||
13 Li dzz 25
|
||
14 Li fxxz 28
|
||
15 Li fyyz 33
|
||
16 Li fzzz 35
|
||
17 H s 36
|
||
18 H s 37
|
||
19 H s 38
|
||
20 H pz 41
|
||
21 H pz 44
|
||
22 H dxx 45
|
||
23 H dyy 48
|
||
24 H dzz 50
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
25 Li px 5
|
||
26 Li px 8
|
||
27 Li px 11
|
||
28 Li dxz 16
|
||
29 Li dxz 22
|
||
30 Li fxxx 26
|
||
31 Li fxyy 29
|
||
32 Li fxzz 31
|
||
33 H px 39
|
||
34 H px 42
|
||
35 H dxz 47
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
36 Li py 6
|
||
37 Li py 9
|
||
38 Li py 12
|
||
39 Li dyz 18
|
||
40 Li dyz 24
|
||
41 Li fxxy 27
|
||
42 Li fyyy 32
|
||
43 Li fyzz 34
|
||
44 H py 40
|
||
45 H py 43
|
||
46 H dyz 49
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
47 Li dxy 15
|
||
48 Li dxy 21
|
||
49 Li fxyz 30
|
||
50 H dxy 46
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.74637611 1.89709871 6.32804016
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
||
HERMIT - Megabytes written: 2.185
|
||
|
||
Time used in TWOINT is 0.31 seconds
|
||
Total CPU time used in HERMIT: 0.33 seconds
|
||
Total wall time used in HERMIT: 0.06 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
|
||
-2.557602 -0.520909 -0.156203 -0.069286
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:21 2019
|
||
Host name : nazare077.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EWMO " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 4
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 4 (point group: C2v)
|
||
@ Reference state symmetry 1 (irrep name : A1 )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4
|
||
@ | A1 B1 B2 A2
|
||
--- | --- --- --- ---
|
||
@ Total number of orbitals 50 | 24 11 11 4
|
||
@ Number of basis functions 50 | 24 11 11 4
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
CPU time used in FORMSUP is 0.10 seconds
|
||
WALL time used in FORMSUP is 0.01 seconds
|
||
@ 1 -7.68540427866 1.06D+00 -7.69D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.861596
|
||
@ MULPOP Li 0.48; H -0.48;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.73076476141 2.06D-01 -4.54D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.898838
|
||
@ MULPOP Li -0.12; H 0.12;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.73686992018 6.23D-02 -6.11D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.903009
|
||
@ MULPOP Li -0.27; H 0.27;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.73836350940 2.26D-02 -1.49D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.904373
|
||
@ MULPOP Li -0.27; H 0.27;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.73869193550 4.91D-03 -3.28D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.904836
|
||
@ MULPOP Li -0.26; H 0.26;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.73871126112 7.24D-04 -1.93D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.904901
|
||
@ MULPOP Li -0.26; H 0.26;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.73871160574 6.01D-05 -3.45D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.904916
|
||
@ MULPOP Li -0.26; H 0.26;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.73871160691 5.13D-06 -1.17D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.904917
|
||
@ MULPOP Li -0.26; H 0.26;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.73871160692 8.05D-07 -6.44D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.738711606917 8.05D-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 -2.48466607 -0.31142399 0.00616076 0.06319475 0.10742144
|
||
0.21113139 0.23608471 0.24225619 0.38160377 0.56254467
|
||
0.64913617 0.73505694 0.75798593 0.78744413 1.07852644
|
||
1.32088199 1.75482610 2.03977419 2.59722324 3.73077848
|
||
4.69994251 4.79018343
|
||
|
||
2 B1 0.03717091 0.12722692 0.23640923 0.37255243 0.71179336
|
||
0.74367481 0.76847512 0.94067281 1.73689644 3.75339944
|
||
4.67422044
|
||
|
||
3 B2 0.03717091 0.12722692 0.23640923 0.37255243 0.71179336
|
||
0.74367481 0.76847512 0.94067281 1.73689644 3.75339944
|
||
4.67422044
|
||
|
||
4 A2 0.23608471 0.73505694 0.78744413 3.73077848
|
||
|
||
E(LUMO) : 0.00616076 au (symmetry 1)
|
||
- E(HOMO) : -0.31142399 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.31758475 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.192 0.025
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.738711606917
|
||
@ Nuclear repulsion: 2.000000000000
|
||
@ Electronic energy: -9.738711606917
|
||
|
||
@ Final gradient norm: 0.000000805352
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:21 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (A1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :s 0.9979 0.0298 -0.0449 0.0055 0.1233 -0.0346 -0.0000
|
||
2 Li :s 0.0415 1.5691 -0.0388 0.0846 1.2907 -0.2562 -0.0000
|
||
3 Li :s -0.0228 -0.2985 0.0375 2.9542 0.3851 1.1996 0.0000
|
||
4 Li :s -0.0209 -0.7266 1.2326 -1.0258 -3.1350 0.6621 -0.0000
|
||
5 Li :pz -0.0328 1.4761 -0.2710 0.7631 -1.5081 0.1585 -0.0000
|
||
6 Li :pz 0.0194 -0.6316 0.1298 1.3103 0.0465 -0.2985 0.0000
|
||
7 Li :pz 0.0125 -0.5727 -0.4409 -1.7531 1.0026 0.2703 0.0000
|
||
8 Li :dxx 0.0023 -0.0227 0.0158 0.0481 0.0406 0.2641 0.1261
|
||
9 Li :dyy 0.0023 -0.0227 0.0158 0.0481 0.0406 0.2641 -0.1261
|
||
10 Li :dzz 0.0028 0.0241 0.0146 0.0227 -0.0453 0.0179 0.0000
|
||
11 Li :dxx -0.0001 -0.0357 -0.1055 -0.1218 0.3444 -0.4641 -0.5846
|
||
12 Li :dyy -0.0001 -0.0357 -0.1055 -0.1218 0.3444 -0.4641 0.5846
|
||
13 Li :dzz 0.0014 -0.0202 -0.0288 0.2662 0.5079 0.7250 0.0000
|
||
14 Li :fxxz 0.0018 -0.0085 0.0029 0.0410 0.0421 0.1656 0.0250
|
||
15 Li :fyyz 0.0018 -0.0085 0.0029 0.0410 0.0421 0.1656 -0.0250
|
||
16 Li :fzzz 0.0015 0.0014 0.0048 0.0627 0.0387 0.1527 0.0000
|
||
17 H :s 0.1383 0.9368 -0.1388 0.0690 -0.1033 0.3031 0.0000
|
||
18 H :s -0.0559 -0.2511 -0.0088 0.3855 0.5360 0.4543 0.0000
|
||
19 H :s -0.0712 -0.3416 -0.2986 -3.1777 -0.1469 -3.0408 -0.0000
|
||
20 H :pz -0.0100 -0.0093 0.0035 0.0011 -0.0010 0.0005 0.0000
|
||
21 H :pz 0.0000 -0.0253 0.0177 -0.0598 -0.1353 -0.1786 -0.0000
|
||
22 H :dxx -0.0013 0.0050 0.0014 -0.0110 -0.0092 0.0092 -0.0053
|
||
23 H :dyy -0.0013 0.0050 0.0014 -0.0110 -0.0092 0.0092 0.0053
|
||
24 H :dzz 0.0014 0.0101 -0.0033 -0.0106 0.0044 0.0166 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0932 -0.2559 0.2262 0.0459 -0.0000
|
||
2 Li :s -0.6442 -0.1879 0.9011 0.3839 -0.0000
|
||
3 Li :s 10.7222 0.8918 -18.0283 -4.7232 -0.0000
|
||
4 Li :s -0.3515 2.3250 -0.3428 0.1162 -0.0000
|
||
5 Li :pz 0.0921 1.6255 -5.0073 -3.7623 -0.0000
|
||
6 Li :pz 4.5082 -0.5508 -1.7030 0.3230 0.0000
|
||
7 Li :pz -1.1588 -0.7624 2.4716 1.8205 0.0000
|
||
8 Li :dxx 0.2112 -0.0958 -0.5732 0.6306 0.6190
|
||
9 Li :dyy 0.2112 -0.0958 -0.5732 0.6306 -0.6190
|
||
10 Li :dzz 0.0731 0.2254 -0.1283 -0.3268 -0.0000
|
||
11 Li :dxx -0.5473 -0.8375 1.0510 -0.0530 -0.3965
|
||
12 Li :dyy -0.5473 -0.8375 1.0510 -0.0530 0.3965
|
||
13 Li :dzz 0.9148 -1.1074 -0.9625 0.3582 0.0000
|
||
14 Li :fxxz 0.1912 -0.1568 -0.6213 0.1223 -0.2657
|
||
15 Li :fyyz 0.1912 -0.1568 -0.6213 0.1223 0.2657
|
||
16 Li :fzzz 0.2311 -0.1414 -0.5798 0.2155 -0.0000
|
||
17 H :s -0.8149 0.4345 0.4350 -0.1159 0.0000
|
||
18 H :s 1.5657 -1.5175 -2.8487 -0.0650 0.0000
|
||
19 H :s -11.6361 1.0859 21.5758 3.3136 0.0000
|
||
20 H :pz 0.0205 0.0012 -0.0175 0.0120 0.0000
|
||
21 H :pz -0.1378 0.3262 0.3216 -0.4028 0.0000
|
||
22 H :dxx -0.0369 0.0284 0.0490 0.0465 0.0018
|
||
23 H :dyy -0.0369 0.0284 0.0490 0.0465 -0.0018
|
||
24 H :dzz -0.0475 -0.0038 0.0713 0.0718 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.4035 -0.4456 -0.3634 -3.4821 -2.4640 1.3947 -0.0000
|
||
2 Li :px -0.5226 -1.5243 0.3610 3.9869 1.3596 -0.7170 0.0000
|
||
3 Li :px 0.9976 1.2937 0.0742 0.5743 0.9269 -0.5393 0.0000
|
||
4 Li :dxz 0.0319 -0.0402 -0.4300 0.1137 -1.7945 -0.0318 -0.0000
|
||
5 Li :dxz -0.0957 0.1993 1.2045 0.0151 0.9616 0.1922 0.0000
|
||
6 Li :fxxx 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 -0.2041
|
||
7 Li :fxyy 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 0.6124
|
||
8 Li :fxzz 0.0208 0.0483 -0.0819 -0.1941 -0.1955 0.6709 0.0000
|
||
9 H :px 0.0037 -0.0055 -0.0104 -0.0104 -0.0650 0.0359 -0.0000
|
||
10 H :px -0.0117 0.0164 0.2373 -0.0551 0.5783 -0.4363 -0.0000
|
||
11 H :dxz -0.0002 -0.0020 -0.0124 0.0077 -0.0151 -0.0041 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.3062 10.9299 -3.0894
|
||
2 Li :px 1.2667 -5.8404 1.2420
|
||
3 Li :px 2.4670 -4.1596 1.2905
|
||
4 Li :dxz 0.1730 1.9804 -0.0643
|
||
5 Li :dxz -0.0483 -0.5377 0.0919
|
||
6 Li :fxxx 0.4224 -0.2504 0.1332
|
||
7 Li :fxyy 0.4224 -0.2504 0.1332
|
||
8 Li :fxzz 0.4652 0.3184 0.2358
|
||
9 H :px 0.0148 0.1142 0.4961
|
||
10 H :px -0.1671 -3.0207 -0.1432
|
||
11 H :dxz -0.0200 0.0697 -1.0329
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.4035 -0.4456 -0.3634 -3.4821 -2.4640 1.3947 0.0000
|
||
2 Li :py -0.5226 -1.5243 0.3610 3.9869 1.3596 -0.7170 -0.0000
|
||
3 Li :py 0.9976 1.2937 0.0742 0.5743 0.9269 -0.5393 0.0000
|
||
4 Li :dyz 0.0319 -0.0402 -0.4300 0.1137 -1.7945 -0.0318 -0.0000
|
||
5 Li :dyz -0.0957 0.1993 1.2045 0.0151 0.9616 0.1922 0.0000
|
||
6 Li :fxxy 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 0.6124
|
||
7 Li :fyyy 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 -0.2041
|
||
8 Li :fyzz 0.0208 0.0483 -0.0819 -0.1941 -0.1955 0.6709 0.0000
|
||
9 H :py 0.0037 -0.0055 -0.0104 -0.0104 -0.0650 0.0359 -0.0000
|
||
10 H :py -0.0117 0.0164 0.2373 -0.0551 0.5783 -0.4363 -0.0000
|
||
11 H :dyz -0.0002 -0.0020 -0.0124 0.0077 -0.0151 -0.0041 0.0000
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.3062 10.9299 -3.0894
|
||
2 Li :py 1.2667 -5.8404 1.2420
|
||
3 Li :py 2.4670 -4.1596 1.2905
|
||
4 Li :dyz 0.1730 1.9804 -0.0643
|
||
5 Li :dyz -0.0483 -0.5377 0.0919
|
||
6 Li :fxxy 0.4224 -0.2504 0.1332
|
||
7 Li :fyyy 0.4224 -0.2504 0.1332
|
||
8 Li :fyzz 0.4652 0.3184 0.2358
|
||
9 H :py 0.0148 0.1142 0.4961
|
||
10 H :py -0.1671 -3.0207 -0.1432
|
||
11 H :dyz -0.0200 0.0697 -1.0329
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2523 -1.2380 -0.7740 -0.3400
|
||
2 Li :dxy 1.1692 0.7931 0.4372 0.1580
|
||
3 Li :fxyz -0.0499 0.5313 -0.8536 -0.2165
|
||
4 H :dxy 0.0106 -0.0036 0.0337 1.0616
|
||
|
||
Total CPU time used in SIRIUS : 0.26 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:25:21 2019
|
||
Host name : nazare077.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4847
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.7681784400570582
|
||
Iter. 1: Coupled cluster CC2 energy : -7.7681767883769153
|
||
Iter. 2: Coupled cluster CC2 energy : -7.7682370850033884
|
||
Iter. 3: Coupled cluster CC2 energy : -7.7682395534868460
|
||
Iter. 4: Coupled cluster CC2 energy : -7.7682384719097959
|
||
Iter. 5: Coupled cluster CC2 energy : -7.7682389984194664
|
||
Iter. 6: Coupled cluster CC2 energy : -7.7682389936234140
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.768238993623
|
||
Final 2-norm of the CC vector function: 4.51879479D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.7387116069
|
||
|
||
Total MP2 energy: -7.7681784401
|
||
|
||
Total CC2 energy: -7.7682389936
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 417
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1337913563 3.6406479995
|
||
2 0.2391705876 6.5081627517
|
||
3 0.2565919412 6.9822218978
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.634447637350294
|
||
@@ 1 2 -7.529068405995816
|
||
@@ 1 3 -7.511647052399180
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6406 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7194 %
|
||
|
||
Double Excitation Contribution : 3.2806 %
|
||
|
||
||T1||/||T2|| : 5.4298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.868824 |
|
||
| 1 1 | 2 1 | 2 | | -0.217415 |
|
||
| 1 1 | 3 1 | 3 | | 0.372257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066691 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086721 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.068758 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065069 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.055239 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.196692
|
||
|
||
Printed all double excitations greater than 0.036225
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.5082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8670 %
|
||
|
||
Double Excitation Contribution : 4.1330 %
|
||
|
||
||T1||/||T2|| : 4.8161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.912374 |
|
||
| 1 1 | 3 1 | 3 | | 0.298531 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.056144 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.096368 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.049315 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.059537 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.102751 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.044345 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.055889 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
Printed all single excitations greater than 0.195823
|
||
|
||
Printed all double excitations greater than 0.040660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8104 %
|
||
|
||
Double Excitation Contribution : 4.1896 %
|
||
|
||
||T1||/||T2|| : 4.7821
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.434807 |
|
||
| 1 1 | 2 1 | 2 | | -0.208731 |
|
||
| 1 1 | 3 1 | 3 | | 0.824464 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.050588 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.041606 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.077999 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.050150 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.076197 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064155 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.073286 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.057589 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
Printed all single excitations greater than 0.195766
|
||
|
||
Printed all double excitations greater than 0.040937
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1131372479 3.0786211223
|
||
2 0.2144489109 5.8354517087
|
||
3 0.2564354488 6.9779635216
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.655101745678350
|
||
@@ 1 2 -7.553790082694961
|
||
@@ 1 3 -7.511803544850561
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0786 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5415 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4585 %
|
||
|
||
||T1||/||T2|| : 14.7339
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.820549 |
|
||
| 1 1 | 2 1 | 2 | | -0.360936 |
|
||
| 1 1 | 3 1 | 3 | | 0.308367 |
|
||
| 1 1 | 4 1 | 4 | | -0.199566 |
|
||
| 1 1 | 6 1 | 6 | | 0.199874 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023046 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026280 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028065 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.015934 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.027099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.199541
|
||
|
||
|
||
Printed all double excitations greater than 0.013543
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8355 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7524 %
|
||
|
||
||T1||/||T2|| : 11.4848
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.312754 |
|
||
| 1 1 | 2 1 | 2 | | 0.777319 |
|
||
| 1 1 | 3 1 | 3 | | 0.366598 |
|
||
| 1 1 | 6 1 | 6 | | -0.338317 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047074 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017973 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.022291 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022779 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029971 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.025566 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9778
|
||
|
||
|
||
Printed all single excitations greater than 0.199246
|
||
|
||
|
||
Printed all double excitations greater than 0.017349
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9780 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0469 %
|
||
|
||
||T1||/||T2|| : 9.7224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.452084 |
|
||
| 1 1 | 3 1 | 3 | | 0.837817 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039454 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028021 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024739 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.030943 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040185 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032216 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.036208 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.028156 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
|
||
Printed all single excitations greater than 0.198950
|
||
|
||
|
||
Printed all double excitations greater than 0.020463
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1772322984 4.8227361667
|
||
2 0.2642284740 7.1900225259
|
||
3 0.3446833724 9.3793116769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.591006695205808
|
||
@@ 2 2 -7.504010519598786
|
||
@@ 2 3 -7.423555621234203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6535 %
|
||
|
||
Double Excitation Contribution : 4.3465 %
|
||
|
||
||T1||/||T2|| : 4.6912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.787233 |
|
||
| 2 1 | 2 1 | 2 | | -0.552760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072933 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080922 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068338 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.073114 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.055803 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048221 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044622 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195605
|
||
|
||
Printed all double excitations greater than 0.041697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5710 %
|
||
|
||
Double Excitation Contribution : 4.4290 %
|
||
|
||
||T1||/||T2|| : 4.6453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.570981 |
|
||
| 2 1 | 2 1 | 2 | | 0.758980 |
|
||
| 2 1 | 4 1 | 4 | | 0.221700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058134 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076650 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.044362 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068415 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.059900 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065956 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.062547 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064901 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.056392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.195521
|
||
|
||
Printed all double excitations greater than 0.042090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9460 %
|
||
|
||
Double Excitation Contribution : 4.0540 %
|
||
|
||
||T1||/||T2|| : 4.8648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.966550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.062381 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086243 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065322 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.100385 |
|
||
| 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.048511 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.064826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195904
|
||
|
||
Printed all double excitations greater than 0.040269
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1498684771 4.0781287111
|
||
2 0.2533529938 6.8940856537
|
||
3 0.3284135397 8.9365870098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.618370516530030
|
||
@@ 2 2 -7.514885999872909
|
||
@@ 2 3 -7.439825453876588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4894 %
|
||
|
||
||T1||/||T2|| : 14.2591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.669547 |
|
||
| 2 1 | 2 1 | 2 | | -0.644381 |
|
||
| 2 1 | 3 1 | 3 | | 0.259270 |
|
||
| 2 1 | 4 1 | 4 | | -0.231078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019936 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.026081 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020254 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026802 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.020322 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016149 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014110 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017332 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.015882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199510
|
||
|
||
|
||
Printed all double excitations greater than 0.013992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0817 %
|
||
|
||
||T1||/||T2|| : 9.5626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.728341 |
|
||
| 2 1 | 2 1 | 2 | | 0.599248 |
|
||
| 2 1 | 4 1 | 4 | | 0.246206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034961 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043196 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032383 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042943 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028099 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022235 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027280 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7867 %
|
||
|
||
||T1||/||T2|| : 11.2303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.336014 |
|
||
| 2 1 | 3 1 | 3 | | 0.924868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.019512 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020230 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033072 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036101 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029862 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.033351 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199212
|
||
|
||
|
||
Printed all double excitations greater than 0.017739
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1772322984 4.8227361667
|
||
2 0.2642284740 7.1900225259
|
||
3 0.3446833724 9.3793116769
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.591006695205806
|
||
@@ 3 2 -7.504010519598785
|
||
@@ 3 3 -7.423555621234203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.8227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6535 %
|
||
|
||
Double Excitation Contribution : 4.3465 %
|
||
|
||
||T1||/||T2|| : 4.6912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.787233 |
|
||
| 3 1 | 2 1 | 2 | | -0.552760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072933 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080922 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068338 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.073114 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.055803 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048221 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044622 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050516 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9783
|
||
|
||
Printed all single excitations greater than 0.195605
|
||
|
||
Printed all double excitations greater than 0.041697
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1900 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5710 %
|
||
|
||
Double Excitation Contribution : 4.4290 %
|
||
|
||
||T1||/||T2|| : 4.6453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.570981 |
|
||
| 3 1 | 2 1 | 2 | | 0.758980 |
|
||
| 3 1 | 4 1 | 4 | | 0.221700 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058134 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076650 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.044362 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068415 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.059900 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065956 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.062547 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064901 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.056392 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
Printed all single excitations greater than 0.195521
|
||
|
||
Printed all double excitations greater than 0.042090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.3793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9460 %
|
||
|
||
Double Excitation Contribution : 4.0540 %
|
||
|
||
||T1||/||T2|| : 4.8648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.966550 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.062381 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086243 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065322 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.100385 |
|
||
| 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.048511 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.064826 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
Printed all single excitations greater than 0.195904
|
||
|
||
Printed all double excitations greater than 0.040269
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1498684771 4.0781287111
|
||
2 0.2533529938 6.8940856537
|
||
3 0.3284135397 8.9365870098
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.618370516530028
|
||
@@ 3 2 -7.514885999872907
|
||
@@ 3 3 -7.439825453876589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0781 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4894 %
|
||
|
||
||T1||/||T2|| : 14.2591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.669547 |
|
||
| 3 1 | 2 1 | 2 | | -0.644381 |
|
||
| 3 1 | 3 1 | 3 | | 0.259270 |
|
||
| 3 1 | 4 1 | 4 | | -0.231078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019936 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.026081 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020254 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026802 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.020322 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016149 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014110 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017332 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.015882 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.199510
|
||
|
||
|
||
Printed all double excitations greater than 0.013992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8941 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0817 %
|
||
|
||
||T1||/||T2|| : 9.5626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.728341 |
|
||
| 3 1 | 2 1 | 2 | | 0.599248 |
|
||
| 3 1 | 4 1 | 4 | | 0.246206 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034961 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043196 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032383 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042943 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028099 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022235 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027280 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9792
|
||
|
||
|
||
Printed all single excitations greater than 0.198915
|
||
|
||
|
||
Printed all double excitations greater than 0.020801
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9366 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2133 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7867 %
|
||
|
||
||T1||/||T2|| : 11.2303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.336014 |
|
||
| 3 1 | 3 1 | 3 | | 0.924868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.019512 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020230 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033072 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036101 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029862 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.033351 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028357 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.199212
|
||
|
||
|
||
Printed all double excitations greater than 0.017739
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3387126470 9.2168399744
|
||
2 0.6973975817 18.9771535424
|
||
3 0.7660936745 20.8464693165
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.429526346620866
|
||
@@ 4 2 -7.070841411935214
|
||
@@ 4 3 -7.002145319166713
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2168 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.4341 %
|
||
|
||
Double Excitation Contribution : 4.5659 %
|
||
|
||
||T1||/||T2|| : 4.5718
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.973013 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.080246 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.090708 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083375 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.085887 |
|
||
| 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.045566 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.066063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9911
|
||
|
||
Printed all single excitations greater than 0.195381
|
||
|
||
Printed all double excitations greater than 0.042736
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9772 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0598 %
|
||
|
||
Double Excitation Contribution : 99.9402 %
|
||
|
||
||T1||/||T2|| : 0.0245
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.023633 |
|
||
| 4 1 | 3 1 | 3 | | 0.005909 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.004892
|
||
|
||
Printed all double excitations greater than 0.199940
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 83.4330 %
|
||
|
||
Double Excitation Contribution : 16.5670 %
|
||
|
||
||T1||/||T2|| : 2.2441
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.719971 |
|
||
| 4 1 | 3 1 | 3 | | 0.555123 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.218649 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.218649 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.129161 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9689
|
||
|
||
Printed all single excitations greater than 0.182683
|
||
|
||
Printed all double excitations greater than 0.081405
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no.214
|
||
Start vector guessed from diagonal
|
||
... selected element no.215
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3392162036 9.2305424456
|
||
2 0.6971898158 18.9714999458
|
||
3 0.7652826740 20.8244008713
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.429022790052523
|
||
@@ 4 2 -7.071049177794142
|
||
@@ 4 3 -7.002956319630002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.2305 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1983 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8017 %
|
||
|
||
||T1||/||T2|| : 11.1233
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.990779 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033433 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040798 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033554 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041368 |
|
||
| 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.019353 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.032877 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9943
|
||
|
||
|
||
Printed all single excitations greater than 0.199197
|
||
|
||
|
||
Printed all double excitations greater than 0.017908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.9715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8941 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1059 %
|
||
|
||
||T1||/||T2|| : 9.4566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.688736 |
|
||
| 4 1 | 3 1 | 3 | | 0.712339 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046076 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.046071 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.027996 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.025278 |
|
||
| 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 147 | -0.021306 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
|
||
Printed all single excitations greater than 0.198891
|
||
|
||
|
||
Printed all double excitations greater than 0.021032
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.7682389936234140
|
||
Iter. 1: Coupled cluster CCSD energy : -7.7742166146641143
|
||
Iter. 2: Coupled cluster CCSD energy : -7.7773840534537184
|
||
Iter. 3: Coupled cluster CCSD energy : -7.7774968776627409
|
||
Iter. 4: Coupled cluster CCSD energy : -7.7775606090113021
|
||
Iter. 5: Coupled cluster CCSD energy : -7.7775613001734953
|
||
Iter. 6: Coupled cluster CCSD energy : -7.7775641679847487
|
||
Iter. 7: Coupled cluster CCSD energy : -7.7775682432804558
|
||
Iter. 8: Coupled cluster CCSD energy : -7.7775687181773749
|
||
Iter. 9: Coupled cluster CCSD energy : -7.7775685355681121
|
||
Iter. 10: Coupled cluster CCSD energy : -7.7775684588058276
|
||
Iter. 11: Coupled cluster CCSD energy : -7.7775684313450482
|
||
Iter. 12: Coupled cluster CCSD energy : -7.7775684512856378
|
||
Iter. 13: Coupled cluster CCSD energy : -7.7775684569751595
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.777568456975
|
||
Final 2-norm of the CC vector function: 1.51754223D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.7387116069
|
||
|
||
Total RSTAR energy: -7.7682389936
|
||
|
||
Total CCSD energy: -7.7775684570
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 417
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1254654685 3.4140890682
|
||
2 0.2305965488 6.2748512861
|
||
3 0.2510892925 6.8324872102
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.652102988483472
|
||
@@ 1 2 -7.546971908203910
|
||
@@ 1 3 -7.526479164437951
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1695 %
|
||
|
||
Double Excitation Contribution : 8.8305 %
|
||
|
||
||T1||/||T2|| : 3.2132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.841152 |
|
||
| 1 1 | 2 1 | 2 | | -0.220199 |
|
||
| 1 1 | 3 1 | 3 | | 0.359922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.190965
|
||
|
||
Printed all double excitations greater than 0.059432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6834 %
|
||
|
||
Double Excitation Contribution : 9.3166 %
|
||
|
||
||T1||/||T2|| : 3.1199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.873292 |
|
||
| 1 1 | 3 1 | 3 | | 0.322723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087828 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.120466 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094443 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.163066 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.190456
|
||
|
||
Printed all double excitations greater than 0.061046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5359 %
|
||
|
||
Double Excitation Contribution : 8.4641 %
|
||
|
||
||T1||/||T2|| : 3.2885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.431989 |
|
||
| 1 1 | 2 1 | 2 | | -0.233465 |
|
||
| 1 1 | 3 1 | 3 | | 0.793270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.086888 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.072023 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104073 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091635 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.114744 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.191349
|
||
|
||
Printed all double excitations greater than 0.058186
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1116770704 3.0388876690
|
||
2 0.2104176237 5.7257548033
|
||
3 0.2503566453 6.8125508659
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.665891386615339
|
||
@@ 1 2 -7.567150833264978
|
||
@@ 1 3 -7.527211811634353
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1839 %
|
||
|
||
||T1||/||T2|| : 9.1362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.829406 |
|
||
| 1 1 | 2 1 | 2 | | -0.338993 |
|
||
| 1 1 | 3 1 | 3 | | 0.320021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8357 %
|
||
|
||
||T1||/||T2|| : 7.3126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.257045 |
|
||
| 1 1 | 2 1 | 2 | | 0.795766 |
|
||
| 1 1 | 3 1 | 3 | | 0.365062 |
|
||
| 1 1 | 6 1 | 6 | | -0.334203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064335 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038501 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027836 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036909 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042810 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046080 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198156
|
||
|
||
|
||
Printed all double excitations greater than 0.027098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3487 %
|
||
|
||
||T1||/||T2|| : 6.4481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.454907 |
|
||
| 1 1 | 3 1 | 3 | | 0.824006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044569 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.048797 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033572 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.044881 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034194 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053135 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046535 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.059611 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
|
||
Printed all single excitations greater than 0.197637
|
||
|
||
|
||
Printed all double excitations greater than 0.030651
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1681763449 4.5763111367
|
||
2 0.2577890069 7.0147957105
|
||
3 0.3343203575 9.0973196971
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.609392112053799
|
||
@@ 2 2 -7.519779450123845
|
||
@@ 2 3 -7.443248099474964
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0800 %
|
||
|
||
Double Excitation Contribution : 9.9200 %
|
||
|
||
||T1||/||T2|| : 3.0134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.754258 |
|
||
| 2 1 | 2 1 | 2 | | -0.546703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189821
|
||
|
||
Printed all double excitations greater than 0.062992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7970 %
|
||
|
||
Double Excitation Contribution : 9.2030 %
|
||
|
||
||T1||/||T2|| : 3.1410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.573492 |
|
||
| 2 1 | 2 1 | 2 | | 0.726933 |
|
||
| 2 1 | 4 1 | 4 | | 0.213917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.190575
|
||
|
||
Printed all double excitations greater than 0.060673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1336 %
|
||
|
||
Double Excitation Contribution : 9.8664 %
|
||
|
||
||T1||/||T2|| : 3.0225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.932483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 |
|
||
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.189877
|
||
|
||
Printed all double excitations greater than 0.062822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1460247430 3.9735353863
|
||
2 0.2482162929 6.7543089134
|
||
3 0.3209359833 8.7331123482
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.631543713960559
|
||
@@ 2 2 -7.529352164069583
|
||
@@ 2 3 -7.456632473682017
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
|
||
|
||
||T1||/||T2|| : 7.8137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.677301 |
|
||
| 2 1 | 2 1 | 2 | | -0.636151 |
|
||
| 2 1 | 3 1 | 3 | | 0.250309 |
|
||
| 2 1 | 4 1 | 4 | | -0.219689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
|
||
Printed all double excitations greater than 0.025389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
|
||
|
||
||T1||/||T2|| : 6.5450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.708557 |
|
||
| 2 1 | 2 1 | 2 | | 0.613488 |
|
||
| 2 1 | 4 1 | 4 | | 0.249036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197706
|
||
|
||
|
||
Printed all double excitations greater than 0.030207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2114 %
|
||
|
||
||T1||/||T2|| : 6.6499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.313731 |
|
||
| 2 1 | 3 1 | 3 | | 0.925211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197776
|
||
|
||
|
||
Printed all double excitations greater than 0.029741
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1681763449 4.5763111367
|
||
2 0.2577890069 7.0147957105
|
||
3 0.3343203575 9.0973196971
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.609392112053801
|
||
@@ 3 2 -7.519779450123849
|
||
@@ 3 3 -7.443248099474966
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0800 %
|
||
|
||
Double Excitation Contribution : 9.9200 %
|
||
|
||
||T1||/||T2|| : 3.0134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.754258 |
|
||
| 3 1 | 2 1 | 2 | | -0.546703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189821
|
||
|
||
Printed all double excitations greater than 0.062992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7970 %
|
||
|
||
Double Excitation Contribution : 9.2030 %
|
||
|
||
||T1||/||T2|| : 3.1410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.573492 |
|
||
| 3 1 | 2 1 | 2 | | 0.726933 |
|
||
| 3 1 | 4 1 | 4 | | 0.213917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.190575
|
||
|
||
Printed all double excitations greater than 0.060673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1336 %
|
||
|
||
Double Excitation Contribution : 9.8664 %
|
||
|
||
||T1||/||T2|| : 3.0225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.932483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 |
|
||
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.189877
|
||
|
||
Printed all double excitations greater than 0.062822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1460247430 3.9735353863
|
||
2 0.2482162929 6.7543089134
|
||
3 0.3209359833 8.7331123482
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.631543713960562
|
||
@@ 3 2 -7.529352164069588
|
||
@@ 3 3 -7.456632473682019
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
|
||
|
||
||T1||/||T2|| : 7.8137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.677301 |
|
||
| 3 1 | 2 1 | 2 | | -0.636151 |
|
||
| 3 1 | 3 1 | 3 | | 0.250309 |
|
||
| 3 1 | 4 1 | 4 | | -0.219689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
|
||
Printed all double excitations greater than 0.025389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
|
||
|
||
||T1||/||T2|| : 6.5450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.708557 |
|
||
| 3 1 | 2 1 | 2 | | 0.613488 |
|
||
| 3 1 | 4 1 | 4 | | 0.249036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197706
|
||
|
||
|
||
Printed all double excitations greater than 0.030207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2114 %
|
||
|
||
||T1||/||T2|| : 6.6499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.313731 |
|
||
| 3 1 | 3 1 | 3 | | 0.925211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197776
|
||
|
||
|
||
Printed all double excitations greater than 0.029741
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3297386468 8.9726450059
|
||
2 0.5381581470 14.6440281045
|
||
3 0.6717950654 18.2804736356
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.447829810212368
|
||
@@ 4 2 -7.239410309948236
|
||
@@ 4 3 -7.105773391552676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9315 %
|
||
|
||
Double Excitation Contribution : 10.0685 %
|
||
|
||
||T1||/||T2|| : 2.9886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.943849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.189664
|
||
|
||
Printed all double excitations greater than 0.063462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6405 %
|
||
|
||
Double Excitation Contribution : 97.3595 %
|
||
|
||
||T1||/||T2|| : 0.1647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.070022 |
|
||
| 4 1 | 2 1 | 2 | | -0.064287 |
|
||
| 4 1 | 3 1 | 3 | | -0.131499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.273105 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356185 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356185 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.415833 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.229276 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.229276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.7954
|
||
|
||
Printed all single excitations greater than 0.032499
|
||
|
||
Printed all double excitations greater than 0.197342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6236 %
|
||
|
||
Double Excitation Contribution : 95.3764 %
|
||
|
||
||T1||/||T2|| : 0.2202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.117516 |
|
||
| 4 1 | 3 1 | 3 | | 0.175958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460778 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.250333 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.250341 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.429696 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.241312 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.241312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8268
|
||
|
||
Printed all single excitations greater than 0.043005
|
||
|
||
Printed all double excitations greater than 0.195322
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3300634153 8.9814824062
|
||
2 0.5285453503 14.3824506001
|
||
3 0.6560056982 17.8508230972
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.447505041718916
|
||
@@ 4 2 -7.249023106647886
|
||
@@ 4 3 -7.121562758792527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3520 %
|
||
|
||
||T1||/||T2|| : 6.4433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.197634
|
||
|
||
|
||
Printed all double excitations greater than 0.030673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.273704 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361485 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361485 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.434686 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.243185 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.203462 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.243185 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.203462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8522
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.4206 %
|
||
|
||
||T1||/||T2|| : 0.0763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.018263 |
|
||
| 4 1 | 2 1 | 2 | | -0.061173 |
|
||
| 4 1 | 3 1 | 3 | | -0.041381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.502738 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.249110 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.364723 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.502738 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.249110 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.364723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.015224
|
||
|
||
|
||
Printed all double excitations greater than 0.199420
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.7775684569751595
|
||
Iter. 1: Coupled cluster CC3 energy : -7.7775684555864606
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.777568455586
|
||
Final 2-norm of the CC vector function: 8.19149945D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.7387116069
|
||
|
||
Total RSTAR energy: -7.7775684570
|
||
|
||
Total CC3 energy: -7.7775684556
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 417
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.251089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1254654716 3.4140891528
|
||
2 0.2305965504 6.2748513307
|
||
3 0.2510892932 6.8324872279
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.652102983987273
|
||
@@ 1 2 -7.546971905176007
|
||
@@ 1 3 -7.526479162400205
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1695 %
|
||
|
||
Double Excitation Contribution : 8.8305 %
|
||
|
||
||T1||/||T2|| : 3.2132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.841152 |
|
||
| 1 1 | 2 1 | 2 | | -0.220199 |
|
||
| 1 1 | 3 1 | 3 | | 0.359922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.190965
|
||
|
||
Printed all double excitations greater than 0.059432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6834 %
|
||
|
||
Double Excitation Contribution : 9.3166 %
|
||
|
||
||T1||/||T2|| : 3.1199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.873292 |
|
||
| 1 1 | 3 1 | 3 | | 0.322723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087828 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.120466 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094443 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.163066 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.190456
|
||
|
||
Printed all double excitations greater than 0.061046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5359 %
|
||
|
||
Double Excitation Contribution : 8.4641 %
|
||
|
||
||T1||/||T2|| : 3.2885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.431989 |
|
||
| 1 1 | 2 1 | 2 | | -0.233465 |
|
||
| 1 1 | 3 1 | 3 | | 0.793270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.086888 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.072023 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104073 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091635 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.114744 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.191349
|
||
|
||
Printed all double excitations greater than 0.058186
|
||
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= 0.251089
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125465 3.414089
|
||
2 0.230597 6.274851
|
||
3 0.251089 6.832487
|
||
|
||
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 -7.526479162400202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1695 %
|
||
|
||
Double Excitation Contribution : 8.8305 %
|
||
|
||
||T1||/||T2|| : 3.2132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.841152 |
|
||
| 1 1 | 2 1 | 2 | | -0.220199 |
|
||
| 1 1 | 3 1 | 3 | | 0.359922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.190965
|
||
|
||
Printed all double excitations greater than 0.059432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6834 %
|
||
|
||
Double Excitation Contribution : 9.3166 %
|
||
|
||
||T1||/||T2|| : 3.1199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.873292 |
|
||
| 1 1 | 3 1 | 3 | | 0.322723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087828 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.120466 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094443 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.163066 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.190456
|
||
|
||
Printed all double excitations greater than 0.061046
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8325 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5359 %
|
||
|
||
Double Excitation Contribution : 8.4641 %
|
||
|
||
||T1||/||T2|| : 3.2885
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.431989 |
|
||
| 1 1 | 2 1 | 2 | | -0.233465 |
|
||
| 1 1 | 3 1 | 3 | | 0.793270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.086888 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.072023 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104073 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091635 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.114744 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100428 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9621
|
||
|
||
Printed all single excitations greater than 0.191349
|
||
|
||
Printed all double excitations greater than 0.058186
|
||
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= 0.230597
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125465 3.414089
|
||
2 0.230597 6.274851
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.546971905176007
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1695 %
|
||
|
||
Double Excitation Contribution : 8.8305 %
|
||
|
||
||T1||/||T2|| : 3.2132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.841152 |
|
||
| 1 1 | 2 1 | 2 | | -0.220199 |
|
||
| 1 1 | 3 1 | 3 | | 0.359922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.190965
|
||
|
||
Printed all double excitations greater than 0.059432
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6834 %
|
||
|
||
Double Excitation Contribution : 9.3166 %
|
||
|
||
||T1||/||T2|| : 3.1199
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.873292 |
|
||
| 1 1 | 3 1 | 3 | | 0.322723 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087828 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.120466 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094443 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.163066 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107142 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9675
|
||
|
||
Printed all single excitations greater than 0.190456
|
||
|
||
Printed all double excitations greater than 0.061046
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.125465
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.125465 3.414089
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.652102983987276
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1695 %
|
||
|
||
Double Excitation Contribution : 8.8305 %
|
||
|
||
||T1||/||T2|| : 3.2132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.841152 |
|
||
| 1 1 | 2 1 | 2 | | -0.220199 |
|
||
| 1 1 | 3 1 | 3 | | 0.359922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
Printed all single excitations greater than 0.190965
|
||
|
||
Printed all double excitations greater than 0.059432
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 812
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.250357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1116770683 3.0388876126
|
||
2 0.2104176259 5.7257548625
|
||
3 0.2503566480 6.8125509376
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.665891387299399
|
||
@@ 1 2 -7.567150829701155
|
||
@@ 1 3 -7.527211807609977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1839 %
|
||
|
||
||T1||/||T2|| : 9.1362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.829406 |
|
||
| 1 1 | 2 1 | 2 | | -0.338993 |
|
||
| 1 1 | 3 1 | 3 | | 0.320021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8357 %
|
||
|
||
||T1||/||T2|| : 7.3126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.257045 |
|
||
| 1 1 | 2 1 | 2 | | 0.795766 |
|
||
| 1 1 | 3 1 | 3 | | 0.365062 |
|
||
| 1 1 | 6 1 | 6 | | -0.334203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064335 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038501 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027836 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036909 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042810 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046080 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198156
|
||
|
||
|
||
Printed all double excitations greater than 0.027098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3487 %
|
||
|
||
||T1||/||T2|| : 6.4481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.454907 |
|
||
| 1 1 | 3 1 | 3 | | 0.824006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044569 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.048797 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033572 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.044881 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034194 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053135 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046535 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.059611 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
|
||
Printed all single excitations greater than 0.197637
|
||
|
||
|
||
Printed all double excitations greater than 0.030651
|
||
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= 0.250357
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111677 3.038888
|
||
2 0.210418 5.725755
|
||
3 0.250357 6.812551
|
||
|
||
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 -7.527211807609977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1839 %
|
||
|
||
||T1||/||T2|| : 9.1362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.829406 |
|
||
| 1 1 | 2 1 | 2 | | -0.338993 |
|
||
| 1 1 | 3 1 | 3 | | 0.320021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8357 %
|
||
|
||
||T1||/||T2|| : 7.3126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.257045 |
|
||
| 1 1 | 2 1 | 2 | | 0.795766 |
|
||
| 1 1 | 3 1 | 3 | | 0.365062 |
|
||
| 1 1 | 6 1 | 6 | | -0.334203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064335 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038501 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027836 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036909 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042810 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046080 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198156
|
||
|
||
|
||
Printed all double excitations greater than 0.027098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8126 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6513 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3487 %
|
||
|
||
||T1||/||T2|| : 6.4481
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.454907 |
|
||
| 1 1 | 3 1 | 3 | | 0.824006 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044569 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.048797 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033572 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.044881 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034194 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053135 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046535 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.059611 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9517
|
||
|
||
|
||
Printed all single excitations greater than 0.197637
|
||
|
||
|
||
Printed all double excitations greater than 0.030651
|
||
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= 0.210418
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111677 3.038888
|
||
2 0.210418 5.725755
|
||
|
||
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 -7.567150829701155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1839 %
|
||
|
||
||T1||/||T2|| : 9.1362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.829406 |
|
||
| 1 1 | 2 1 | 2 | | -0.338993 |
|
||
| 1 1 | 3 1 | 3 | | 0.320021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7258 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8357 %
|
||
|
||
||T1||/||T2|| : 7.3126
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.257045 |
|
||
| 1 1 | 2 1 | 2 | | 0.795766 |
|
||
| 1 1 | 3 1 | 3 | | 0.365062 |
|
||
| 1 1 | 6 1 | 6 | | -0.334203 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064335 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038501 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027836 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036909 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042810 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046080 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030420 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9782
|
||
|
||
|
||
Printed all single excitations greater than 0.198156
|
||
|
||
|
||
Printed all double excitations greater than 0.027098
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.111677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.111677 3.038888
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.665891387299399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8161 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1839 %
|
||
|
||
||T1||/||T2|| : 9.1362
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.829406 |
|
||
| 1 1 | 2 1 | 2 | | -0.338993 |
|
||
| 1 1 | 3 1 | 3 | | 0.320021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9554
|
||
|
||
|
||
Printed all single excitations greater than 0.198813
|
||
|
||
|
||
Printed all double excitations greater than 0.021761
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.334320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1681763449 4.5763111373
|
||
2 0.2577890068 7.0147957082
|
||
3 0.3343203573 9.0973196924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.609392110642815
|
||
@@ 2 2 -7.519779448821364
|
||
@@ 2 3 -7.443248098260884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0800 %
|
||
|
||
Double Excitation Contribution : 9.9200 %
|
||
|
||
||T1||/||T2|| : 3.0134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.754258 |
|
||
| 2 1 | 2 1 | 2 | | -0.546703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189821
|
||
|
||
Printed all double excitations greater than 0.062992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7970 %
|
||
|
||
Double Excitation Contribution : 9.2030 %
|
||
|
||
||T1||/||T2|| : 3.1410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.573492 |
|
||
| 2 1 | 2 1 | 2 | | 0.726933 |
|
||
| 2 1 | 4 1 | 4 | | 0.213917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.190575
|
||
|
||
Printed all double excitations greater than 0.060673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1336 %
|
||
|
||
Double Excitation Contribution : 9.8664 %
|
||
|
||
||T1||/||T2|| : 3.0225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.932483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 |
|
||
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.189877
|
||
|
||
Printed all double excitations greater than 0.062822
|
||
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= 0.334320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168176 4.576311
|
||
2 0.257789 7.014796
|
||
3 0.334320 9.097320
|
||
|
||
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 -7.443248098260884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0800 %
|
||
|
||
Double Excitation Contribution : 9.9200 %
|
||
|
||
||T1||/||T2|| : 3.0134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.754258 |
|
||
| 2 1 | 2 1 | 2 | | -0.546703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189821
|
||
|
||
Printed all double excitations greater than 0.062992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7970 %
|
||
|
||
Double Excitation Contribution : 9.2030 %
|
||
|
||
||T1||/||T2|| : 3.1410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.573492 |
|
||
| 2 1 | 2 1 | 2 | | 0.726933 |
|
||
| 2 1 | 4 1 | 4 | | 0.213917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.190575
|
||
|
||
Printed all double excitations greater than 0.060673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1336 %
|
||
|
||
Double Excitation Contribution : 9.8664 %
|
||
|
||
||T1||/||T2|| : 3.0225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | 0.932483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 |
|
||
| 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.189877
|
||
|
||
Printed all double excitations greater than 0.062822
|
||
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= 0.257789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168176 4.576311
|
||
2 0.257789 7.014796
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.519779448821364
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0800 %
|
||
|
||
Double Excitation Contribution : 9.9200 %
|
||
|
||
||T1||/||T2|| : 3.0134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.754258 |
|
||
| 2 1 | 2 1 | 2 | | -0.546703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189821
|
||
|
||
Printed all double excitations greater than 0.062992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7970 %
|
||
|
||
Double Excitation Contribution : 9.2030 %
|
||
|
||
||T1||/||T2|| : 3.1410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.573492 |
|
||
| 2 1 | 2 1 | 2 | | 0.726933 |
|
||
| 2 1 | 4 1 | 4 | | 0.213917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.190575
|
||
|
||
Printed all double excitations greater than 0.060673
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.168176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168176 4.576311
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.609392110642815
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0800 %
|
||
|
||
Double Excitation Contribution : 9.9200 %
|
||
|
||
||T1||/||T2|| : 3.0134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.754258 |
|
||
| 2 1 | 2 1 | 2 | | -0.546703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189821
|
||
|
||
Printed all double excitations greater than 0.062992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1460247442 3.9735354177
|
||
2 0.2482162954 6.7543089808
|
||
3 0.3209359858 8.7331124167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.631543711419309
|
||
@@ 2 2 -7.529352160205184
|
||
@@ 2 3 -7.456632469774990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
|
||
|
||
||T1||/||T2|| : 7.8137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.677301 |
|
||
| 2 1 | 2 1 | 2 | | -0.636151 |
|
||
| 2 1 | 3 1 | 3 | | 0.250309 |
|
||
| 2 1 | 4 1 | 4 | | -0.219689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
|
||
Printed all double excitations greater than 0.025389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
|
||
|
||
||T1||/||T2|| : 6.5450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.708557 |
|
||
| 2 1 | 2 1 | 2 | | 0.613488 |
|
||
| 2 1 | 4 1 | 4 | | 0.249036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197706
|
||
|
||
|
||
Printed all double excitations greater than 0.030207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2114 %
|
||
|
||
||T1||/||T2|| : 6.6499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.313731 |
|
||
| 2 1 | 3 1 | 3 | | 0.925211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197776
|
||
|
||
|
||
Printed all double excitations greater than 0.029741
|
||
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= 0.320936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146025 3.973535
|
||
2 0.248216 6.754309
|
||
3 0.320936 8.733112
|
||
|
||
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 -7.456632469774990
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
|
||
|
||
||T1||/||T2|| : 7.8137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.677301 |
|
||
| 2 1 | 2 1 | 2 | | -0.636151 |
|
||
| 2 1 | 3 1 | 3 | | 0.250309 |
|
||
| 2 1 | 4 1 | 4 | | -0.219689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
|
||
Printed all double excitations greater than 0.025389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
|
||
|
||
||T1||/||T2|| : 6.5450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.708557 |
|
||
| 2 1 | 2 1 | 2 | | 0.613488 |
|
||
| 2 1 | 4 1 | 4 | | 0.249036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197706
|
||
|
||
|
||
Printed all double excitations greater than 0.030207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2114 %
|
||
|
||
||T1||/||T2|| : 6.6499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.313731 |
|
||
| 2 1 | 3 1 | 3 | | 0.925211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197776
|
||
|
||
|
||
Printed all double excitations greater than 0.029741
|
||
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= 0.248216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146025 3.973535
|
||
2 0.248216 6.754309
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.529352160205183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
|
||
|
||
||T1||/||T2|| : 7.8137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.677301 |
|
||
| 2 1 | 2 1 | 2 | | -0.636151 |
|
||
| 2 1 | 3 1 | 3 | | 0.250309 |
|
||
| 2 1 | 4 1 | 4 | | -0.219689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
|
||
Printed all double excitations greater than 0.025389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
|
||
|
||
||T1||/||T2|| : 6.5450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.708557 |
|
||
| 2 1 | 2 1 | 2 | | 0.613488 |
|
||
| 2 1 | 4 1 | 4 | | 0.249036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197706
|
||
|
||
|
||
Printed all double excitations greater than 0.030207
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146025 3.973535
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.631543711419308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
|
||
|
||
||T1||/||T2|| : 7.8137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.677301 |
|
||
| 2 1 | 2 1 | 2 | | -0.636151 |
|
||
| 2 1 | 3 1 | 3 | | 0.250309 |
|
||
| 2 1 | 4 1 | 4 | | -0.219689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
|
||
Printed all double excitations greater than 0.025389
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 297
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.334320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1681763449 4.5763111373
|
||
2 0.2577890068 7.0147957082
|
||
3 0.3343203573 9.0973196924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.609392110642814
|
||
@@ 3 2 -7.519779448821363
|
||
@@ 3 3 -7.443248098260885
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0800 %
|
||
|
||
Double Excitation Contribution : 9.9200 %
|
||
|
||
||T1||/||T2|| : 3.0134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.754258 |
|
||
| 3 1 | 2 1 | 2 | | -0.546703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189821
|
||
|
||
Printed all double excitations greater than 0.062992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7970 %
|
||
|
||
Double Excitation Contribution : 9.2030 %
|
||
|
||
||T1||/||T2|| : 3.1410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.573492 |
|
||
| 3 1 | 2 1 | 2 | | 0.726933 |
|
||
| 3 1 | 4 1 | 4 | | 0.213917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.190575
|
||
|
||
Printed all double excitations greater than 0.060673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1336 %
|
||
|
||
Double Excitation Contribution : 9.8664 %
|
||
|
||
||T1||/||T2|| : 3.0225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.932483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 |
|
||
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.189877
|
||
|
||
Printed all double excitations greater than 0.062822
|
||
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= 0.334320
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168176 4.576311
|
||
2 0.257789 7.014796
|
||
3 0.334320 9.097320
|
||
|
||
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 -7.443248098260886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0800 %
|
||
|
||
Double Excitation Contribution : 9.9200 %
|
||
|
||
||T1||/||T2|| : 3.0134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.754258 |
|
||
| 3 1 | 2 1 | 2 | | -0.546703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189821
|
||
|
||
Printed all double excitations greater than 0.062992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7970 %
|
||
|
||
Double Excitation Contribution : 9.2030 %
|
||
|
||
||T1||/||T2|| : 3.1410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.573492 |
|
||
| 3 1 | 2 1 | 2 | | 0.726933 |
|
||
| 3 1 | 4 1 | 4 | | 0.213917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.190575
|
||
|
||
Printed all double excitations greater than 0.060673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0973 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.1336 %
|
||
|
||
Double Excitation Contribution : 9.8664 %
|
||
|
||
||T1||/||T2|| : 3.0225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | 0.932483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 |
|
||
| 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9767
|
||
|
||
Printed all single excitations greater than 0.189877
|
||
|
||
Printed all double excitations greater than 0.062822
|
||
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= 0.257789
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168176 4.576311
|
||
2 0.257789 7.014796
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.519779448821362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0800 %
|
||
|
||
Double Excitation Contribution : 9.9200 %
|
||
|
||
||T1||/||T2|| : 3.0134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.754258 |
|
||
| 3 1 | 2 1 | 2 | | -0.546703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189821
|
||
|
||
Printed all double excitations greater than 0.062992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0148 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7970 %
|
||
|
||
Double Excitation Contribution : 9.2030 %
|
||
|
||
||T1||/||T2|| : 3.1410
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.573492 |
|
||
| 3 1 | 2 1 | 2 | | 0.726933 |
|
||
| 3 1 | 4 1 | 4 | | 0.213917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9889
|
||
|
||
Printed all single excitations greater than 0.190575
|
||
|
||
Printed all double excitations greater than 0.060673
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.168176
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.168176 4.576311
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.609392110642813
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.5763 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0800 %
|
||
|
||
Double Excitation Contribution : 9.9200 %
|
||
|
||
||T1||/||T2|| : 3.0134
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.754258 |
|
||
| 3 1 | 2 1 | 2 | | -0.546703 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.189821
|
||
|
||
Printed all double excitations greater than 0.062992
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 583
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.320936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1460247442 3.9735354177
|
||
2 0.2482162954 6.7543089808
|
||
3 0.3209359858 8.7331124167
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.631543711419308
|
||
@@ 3 2 -7.529352160205181
|
||
@@ 3 3 -7.456632469774992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
|
||
|
||
||T1||/||T2|| : 7.8137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.677301 |
|
||
| 3 1 | 2 1 | 2 | | -0.636151 |
|
||
| 3 1 | 3 1 | 3 | | 0.250309 |
|
||
| 3 1 | 4 1 | 4 | | -0.219689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
|
||
Printed all double excitations greater than 0.025389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
|
||
|
||
||T1||/||T2|| : 6.5450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.708557 |
|
||
| 3 1 | 2 1 | 2 | | 0.613488 |
|
||
| 3 1 | 4 1 | 4 | | 0.249036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197706
|
||
|
||
|
||
Printed all double excitations greater than 0.030207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2114 %
|
||
|
||
||T1||/||T2|| : 6.6499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.313731 |
|
||
| 3 1 | 3 1 | 3 | | 0.925211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197776
|
||
|
||
|
||
Printed all double excitations greater than 0.029741
|
||
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= 0.320936
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146025 3.973535
|
||
2 0.248216 6.754309
|
||
3 0.320936 8.733112
|
||
|
||
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 -7.456632469774992
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
|
||
|
||
||T1||/||T2|| : 7.8137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.677301 |
|
||
| 3 1 | 2 1 | 2 | | -0.636151 |
|
||
| 3 1 | 3 1 | 3 | | 0.250309 |
|
||
| 3 1 | 4 1 | 4 | | -0.219689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
|
||
Printed all double excitations greater than 0.025389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
|
||
|
||
||T1||/||T2|| : 6.5450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.708557 |
|
||
| 3 1 | 2 1 | 2 | | 0.613488 |
|
||
| 3 1 | 4 1 | 4 | | 0.249036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197706
|
||
|
||
|
||
Printed all double excitations greater than 0.030207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.7331 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7886 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2114 %
|
||
|
||
||T1||/||T2|| : 6.6499
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.313731 |
|
||
| 3 1 | 3 1 | 3 | | 0.925211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
|
||
Printed all single excitations greater than 0.197776
|
||
|
||
|
||
Printed all double excitations greater than 0.029741
|
||
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= 0.248216
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146025 3.973535
|
||
2 0.248216 6.754309
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.529352160205182
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
|
||
|
||
||T1||/||T2|| : 7.8137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.677301 |
|
||
| 3 1 | 2 1 | 2 | | -0.636151 |
|
||
| 3 1 | 3 1 | 3 | | 0.250309 |
|
||
| 3 1 | 4 1 | 4 | | -0.219689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
|
||
Printed all double excitations greater than 0.025389
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7543 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7188 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2812 %
|
||
|
||
||T1||/||T2|| : 6.5450
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.708557 |
|
||
| 3 1 | 2 1 | 2 | | 0.613488 |
|
||
| 3 1 | 4 1 | 4 | | 0.249036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
|
||
Printed all single excitations greater than 0.197706
|
||
|
||
|
||
Printed all double excitations greater than 0.030207
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.146025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.146025 3.973535
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.631543711419308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.9735 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3885 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6115 %
|
||
|
||
||T1||/||T2|| : 7.8137
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.677301 |
|
||
| 3 1 | 2 1 | 2 | | -0.636151 |
|
||
| 3 1 | 3 1 | 3 | | 0.250309 |
|
||
| 3 1 | 4 1 | 4 | | -0.219689 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.198382
|
||
|
||
|
||
Printed all double excitations greater than 0.025389
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 213
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.671795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3297386466 8.9726450009
|
||
2 0.5381581457 14.6440280673
|
||
3 0.6717950640 18.2804735971
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.447829809007154
|
||
@@ 4 2 -7.239410309925818
|
||
@@ 4 3 -7.105773391577589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9315 %
|
||
|
||
Double Excitation Contribution : 10.0685 %
|
||
|
||
||T1||/||T2|| : 2.9886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.943849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.189664
|
||
|
||
Printed all double excitations greater than 0.063462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6405 %
|
||
|
||
Double Excitation Contribution : 97.3595 %
|
||
|
||
||T1||/||T2|| : 0.1647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.070022 |
|
||
| 4 1 | 2 1 | 2 | | -0.064287 |
|
||
| 4 1 | 3 1 | 3 | | -0.131499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.273105 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356185 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356185 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.415833 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.229276 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.229276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.7954
|
||
|
||
Printed all single excitations greater than 0.032499
|
||
|
||
Printed all double excitations greater than 0.197342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6236 %
|
||
|
||
Double Excitation Contribution : 95.3764 %
|
||
|
||
||T1||/||T2|| : 0.2202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.117516 |
|
||
| 4 1 | 3 1 | 3 | | 0.175958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460778 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.250333 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.250341 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.429696 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.241312 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.241312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8268
|
||
|
||
Printed all single excitations greater than 0.043005
|
||
|
||
Printed all double excitations greater than 0.195322
|
||
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= 0.671795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.329739 8.972645
|
||
2 0.538158 14.644028
|
||
3 0.671795 18.280474
|
||
|
||
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 -7.105773391577589
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9315 %
|
||
|
||
Double Excitation Contribution : 10.0685 %
|
||
|
||
||T1||/||T2|| : 2.9886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.943849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.189664
|
||
|
||
Printed all double excitations greater than 0.063462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6405 %
|
||
|
||
Double Excitation Contribution : 97.3595 %
|
||
|
||
||T1||/||T2|| : 0.1647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.070022 |
|
||
| 4 1 | 2 1 | 2 | | -0.064287 |
|
||
| 4 1 | 3 1 | 3 | | -0.131499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.273105 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356185 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356185 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.415833 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.229276 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.229276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.7954
|
||
|
||
Printed all single excitations greater than 0.032499
|
||
|
||
Printed all double excitations greater than 0.197342
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.2805 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 4.6236 %
|
||
|
||
Double Excitation Contribution : 95.3764 %
|
||
|
||
||T1||/||T2|| : 0.2202
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 2 1 | 2 | | 0.117516 |
|
||
| 4 1 | 3 1 | 3 | | 0.175958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460778 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.250333 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.250341 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.429696 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.241312 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.241312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8268
|
||
|
||
Printed all single excitations greater than 0.043005
|
||
|
||
Printed all double excitations greater than 0.195322
|
||
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= 0.538158
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.329739 8.972645
|
||
2 0.538158 14.644028
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.239410309925818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9315 %
|
||
|
||
Double Excitation Contribution : 10.0685 %
|
||
|
||
||T1||/||T2|| : 2.9886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.943849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.189664
|
||
|
||
Printed all double excitations greater than 0.063462
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.6440 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6405 %
|
||
|
||
Double Excitation Contribution : 97.3595 %
|
||
|
||
||T1||/||T2|| : 0.1647
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.070022 |
|
||
| 4 1 | 2 1 | 2 | | -0.064287 |
|
||
| 4 1 | 3 1 | 3 | | -0.131499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.273105 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356185 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356185 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.415833 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.229276 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.229276 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.7954
|
||
|
||
Printed all single excitations greater than 0.032499
|
||
|
||
Printed all double excitations greater than 0.197342
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.329739
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.329739 8.972645
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.447829809007155
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9726 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.9315 %
|
||
|
||
Double Excitation Contribution : 10.0685 %
|
||
|
||
||T1||/||T2|| : 2.9886
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.943849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.189664
|
||
|
||
Printed all double excitations greater than 0.063462
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 422
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.656006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3300634177 8.9814824735
|
||
2 0.5285453489 14.3824505624
|
||
3 0.6560056968 17.8508230598
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.447505037857587
|
||
@@ 4 2 -7.249023106647879
|
||
@@ 4 3 -7.121562758778653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3520 %
|
||
|
||
||T1||/||T2|| : 6.4433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.197634
|
||
|
||
|
||
Printed all double excitations greater than 0.030673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.273704 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361485 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361485 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.434686 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.243185 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.203462 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.243185 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.203462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8522
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.4206 %
|
||
|
||
||T1||/||T2|| : 0.0763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.018263 |
|
||
| 4 1 | 2 1 | 2 | | -0.061173 |
|
||
| 4 1 | 3 1 | 3 | | -0.041381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.502738 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.249110 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.364723 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.502738 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.249110 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.364723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.015224
|
||
|
||
|
||
Printed all double excitations greater than 0.199420
|
||
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= 0.656006
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330063 8.981482
|
||
2 0.528545 14.382451
|
||
3 0.656006 17.850823
|
||
|
||
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 -7.121562758778653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3520 %
|
||
|
||
||T1||/||T2|| : 6.4433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.197634
|
||
|
||
|
||
Printed all double excitations greater than 0.030673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.273704 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361485 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361485 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.434686 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.243185 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.203462 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.243185 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.203462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8522
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.5794 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.4206 %
|
||
|
||
||T1||/||T2|| : 0.0763
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.018263 |
|
||
| 4 1 | 2 1 | 2 | | -0.061173 |
|
||
| 4 1 | 3 1 | 3 | | -0.041381 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.502738 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.249110 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.364723 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.502738 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.249110 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.364723 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9494
|
||
|
||
|
||
Printed all single excitations greater than 0.015224
|
||
|
||
|
||
Printed all double excitations greater than 0.199420
|
||
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= 0.528545
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330063 8.981482
|
||
2 0.528545 14.382451
|
||
|
||
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 -7.249023106647879
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3520 %
|
||
|
||
||T1||/||T2|| : 6.4433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.197634
|
||
|
||
|
||
Printed all double excitations greater than 0.030673
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.3825 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.273704 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361485 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361485 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.434686 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.243185 |
|
||
| 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.203462 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.243185 |
|
||
| 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.203462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8522
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.330063
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.330063 8.981482
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.447505037857587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9815 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6480 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3520 %
|
||
|
||
||T1||/||T2|| : 6.4433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.983153 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9932
|
||
|
||
|
||
Printed all single excitations greater than 0.197634
|
||
|
||
|
||
Printed all double excitations greater than 0.030673
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.7387116069
|
||
Total MP2 energy: -7.7681784401
|
||
Total CC2 energy: -7.7682389936
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1337914 | 3.64065 | 29363.808 | 96.72 |
|
||
| ^1A1 | 2 | 0.2391706 | 6.50816 | 52491.876 | 95.87 |
|
||
| ^1A1 | 3 | 0.2565919 | 6.98222 | 56315.421 | 95.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1131372 | 3.07862 | 24830.756 | 99.54 |
|
||
| ^3A1 | 2 | 0.2144489 | 5.83545 | 47066.095 | 99.25 |
|
||
| ^3A1 | 3 | 0.2564354 | 6.97796 | 56281.075 | 98.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1772323 | 4.82274 | 38897.993 | 95.65 |
|
||
| ^1B1 | 2 | 0.2642285 | 7.19002 | 57991.446 | 95.57 |
|
||
| ^1B1 | 3 | 0.3446834 | 9.37931 | 75649.255 | 95.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1498685 | 4.07813 | 32892.328 | 99.51 |
|
||
| ^3B1 | 2 | 0.2533530 | 6.89409 | 55604.554 | 98.92 |
|
||
| ^3B1 | 3 | 0.3284135 | 8.93659 | 72078.440 | 99.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1772323 | 4.82274 | 38897.993 | 95.65 |
|
||
| ^1B2 | 2 | 0.2642285 | 7.19002 | 57991.446 | 95.57 |
|
||
| ^1B2 | 3 | 0.3446834 | 9.37931 | 75649.255 | 95.95 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1498685 | 4.07813 | 32892.328 | 99.51 |
|
||
| ^3B2 | 2 | 0.2533530 | 6.89409 | 55604.554 | 98.92 |
|
||
| ^3B2 | 3 | 0.3284135 | 8.93659 | 72078.440 | 99.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3387126 | 9.21684 | 74338.833 | 95.43 |
|
||
| ^1A2 | 2 | 0.6973976 | 18.97715 | 153061.076 | 0.06 |
|
||
| ^1A2 | 3 | 0.7660937 | 20.84647 | 168138.125 | 83.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3392162 | 9.23054 | 74449.351 | 99.20 |
|
||
| ^3A2 | 2 | 0.6971898 | 18.97150 | 153015.476 | 0.00 |
|
||
| ^3A2 | 3 | 0.7652827 | 20.82440 | 167960.131 | 98.89 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6344476374
|
||
2 ^1A1 -7.5290684060
|
||
3 ^1A1 -7.5116470524
|
||
1 ^3A1 -7.6551017457
|
||
2 ^3A1 -7.5537900827
|
||
3 ^3A1 -7.5118035449
|
||
1 ^1B1 -7.5910066952
|
||
2 ^1B1 -7.5040105196
|
||
3 ^1B1 -7.4235556212
|
||
1 ^3B1 -7.6183705165
|
||
2 ^3B1 -7.5148859999
|
||
3 ^3B1 -7.4398254539
|
||
1 ^1B2 -7.5910066952
|
||
2 ^1B2 -7.5040105196
|
||
3 ^1B2 -7.4235556212
|
||
1 ^3B2 -7.6183705165
|
||
2 ^3B2 -7.5148859999
|
||
3 ^3B2 -7.4398254539
|
||
1 ^1A2 -7.4295263466
|
||
2 ^1A2 -7.0708414119
|
||
3 ^1A2 -7.0021453192
|
||
1 ^3A2 -7.4290227901
|
||
2 ^3A2 -7.0710491778
|
||
3 ^3A2 -7.0029563196
|
||
|
||
|
||
Total SCF energy: -7.7387116069
|
||
Total RSTAR energy: -7.7682389936
|
||
Total CCSD energy: -7.7775684570
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1254655 | 3.41409 | 27536.487 | 91.17 |
|
||
| ^1A1 | 2 | 0.2305965 | 6.27485 | 50610.092 | 90.68 |
|
||
| ^1A1 | 3 | 0.2510893 | 6.83249 | 55107.729 | 91.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1116771 | 3.03889 | 24510.284 | 98.82 |
|
||
| ^3A1 | 2 | 0.2104176 | 5.72575 | 46181.330 | 98.16 |
|
||
| ^3A1 | 3 | 0.2503566 | 6.81255 | 54946.932 | 97.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1681763 | 4.57631 | 36910.441 | 90.08 |
|
||
| ^1B1 | 2 | 0.2577890 | 7.01480 | 56578.147 | 90.80 |
|
||
| ^1B1 | 3 | 0.3343204 | 9.09732 | 73374.837 | 90.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1460247 | 3.97354 | 32048.726 | 98.39 |
|
||
| ^3B1 | 2 | 0.2482163 | 6.75431 | 54477.179 | 97.72 |
|
||
| ^3B1 | 3 | 0.3209360 | 8.73311 | 70437.306 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1681763 | 4.57631 | 36910.441 | 90.08 |
|
||
| ^1B2 | 2 | 0.2577890 | 7.01480 | 56578.147 | 90.80 |
|
||
| ^1B2 | 3 | 0.3343204 | 9.09732 | 73374.837 | 90.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1460247 | 3.97354 | 32048.726 | 98.39 |
|
||
| ^3B2 | 2 | 0.2482163 | 6.75431 | 54477.179 | 97.72 |
|
||
| ^3B2 | 3 | 0.3209360 | 8.73311 | 70437.306 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3297386 | 8.97265 | 72369.267 | 89.93 |
|
||
| ^1A2 | 2 | 0.5381581 | 14.64403 | 118112.060 | 2.64 |
|
||
| ^1A2 | 3 | 0.6717951 | 18.28047 | 147441.973 | 4.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3300634 | 8.98148 | 72440.546 | 97.65 |
|
||
| ^3A2 | 2 | 0.5285454 | 14.38245 | 116002.295 | 0.00 |
|
||
| ^3A2 | 3 | 0.6560057 | 17.85082 | 143976.607 | 0.58 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6521029885
|
||
2 ^1A1 -7.5469719082
|
||
3 ^1A1 -7.5264791644
|
||
1 ^3A1 -7.6658913866
|
||
2 ^3A1 -7.5671508333
|
||
3 ^3A1 -7.5272118116
|
||
1 ^1B1 -7.6093921121
|
||
2 ^1B1 -7.5197794501
|
||
3 ^1B1 -7.4432480995
|
||
1 ^3B1 -7.6315437140
|
||
2 ^3B1 -7.5293521641
|
||
3 ^3B1 -7.4566324737
|
||
1 ^1B2 -7.6093921121
|
||
2 ^1B2 -7.5197794501
|
||
3 ^1B2 -7.4432480995
|
||
1 ^3B2 -7.6315437140
|
||
2 ^3B2 -7.5293521641
|
||
3 ^3B2 -7.4566324737
|
||
1 ^1A2 -7.4478298102
|
||
2 ^1A2 -7.2394103099
|
||
3 ^1A2 -7.1057733916
|
||
1 ^3A2 -7.4475050417
|
||
2 ^3A2 -7.2490231066
|
||
3 ^3A2 -7.1215627588
|
||
|
||
|
||
Total SCF energy: -7.7387116069
|
||
Total RSTAR energy: -7.7775684570
|
||
Total CC3 energy: -7.7775684556
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1254655 | 3.41409 | 27536.488 | 91.17 |
|
||
| ^1A1 | 2 | 0.2305966 | 6.27485 | 50610.092 | 90.68 |
|
||
| ^1A1 | 3 | 0.2510893 | 6.83249 | 55107.730 | 91.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1116771 | 3.03889 | 24510.283 | 98.82 |
|
||
| ^3A1 | 2 | 0.2104176 | 5.72575 | 46181.330 | 98.16 |
|
||
| ^3A1 | 3 | 0.2503566 | 6.81255 | 54946.933 | 97.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1681763 | 4.57631 | 36910.441 | 90.08 |
|
||
| ^1B1 | 2 | 0.2577890 | 7.01480 | 56578.147 | 90.80 |
|
||
| ^1B1 | 3 | 0.3343204 | 9.09732 | 73374.837 | 90.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1460247 | 3.97354 | 32048.727 | 98.39 |
|
||
| ^3B1 | 2 | 0.2482163 | 6.75431 | 54477.179 | 97.72 |
|
||
| ^3B1 | 3 | 0.3209360 | 8.73311 | 70437.307 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1681763 | 4.57631 | 36910.441 | 90.08 |
|
||
| ^1B2 | 2 | 0.2577890 | 7.01480 | 56578.147 | 90.80 |
|
||
| ^1B2 | 3 | 0.3343204 | 9.09732 | 73374.837 | 90.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1460247 | 3.97354 | 32048.727 | 98.39 |
|
||
| ^3B2 | 2 | 0.2482163 | 6.75431 | 54477.179 | 97.72 |
|
||
| ^3B2 | 3 | 0.3209360 | 8.73311 | 70437.307 | 97.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3297386 | 8.97265 | 72369.267 | 89.93 |
|
||
| ^1A2 | 2 | 0.5381581 | 14.64403 | 118112.060 | 2.64 |
|
||
| ^1A2 | 3 | 0.6717951 | 18.28047 | 147441.973 | 4.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3300634 | 8.98148 | 72440.546 | 97.65 |
|
||
| ^3A2 | 2 | 0.5285453 | 14.38245 | 116002.295 | 0.00 |
|
||
| ^3A2 | 3 | 0.6560057 | 17.85082 | 143976.607 | 0.58 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6521029840
|
||
2 ^1A1 -7.5469719052
|
||
3 ^1A1 -7.5264791624
|
||
1 ^3A1 -7.6658913873
|
||
2 ^3A1 -7.5671508297
|
||
3 ^3A1 -7.5272118076
|
||
1 ^1B1 -7.6093921106
|
||
2 ^1B1 -7.5197794488
|
||
3 ^1B1 -7.4432480983
|
||
1 ^3B1 -7.6315437114
|
||
2 ^3B1 -7.5293521602
|
||
3 ^3B1 -7.4566324698
|
||
1 ^1B2 -7.6093921106
|
||
2 ^1B2 -7.5197794488
|
||
3 ^1B2 -7.4432480983
|
||
1 ^3B2 -7.6315437114
|
||
2 ^3B2 -7.5293521602
|
||
3 ^3B2 -7.4566324698
|
||
1 ^1A2 -7.4478298090
|
||
2 ^1A2 -7.2394103099
|
||
3 ^1A2 -7.1057733916
|
||
1 ^3A2 -7.4475050379
|
||
2 ^3A2 -7.2490231066
|
||
3 ^3A2 -7.1215627588
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 279.793 45.631
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:07 2019
|
||
Host name : nazare077.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 41 seconds
|
||
Total wall time used in DALTON: 45.75 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:07 2019
|
||
Host name : nazare077.cluster
|