8383 lines
351 KiB
Plaintext
8383 lines
351 KiB
Plaintext
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|
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************************************************************************
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
|
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|
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----------------------------------------------------------------------------
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|
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NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
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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,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
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"The Dalton quantum chemistry program system",
|
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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|
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
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)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
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)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
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)
|
||
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)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
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)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
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)
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||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
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||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
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)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
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)
|
||
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 17:26:05 2019
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Host name : nazare066.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC
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||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
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||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
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||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
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||
1 0
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||
*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
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||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 3.200
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
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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 :
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"/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 -0.40193274 Isotope 1
|
||
1 : 0.00000000 0.00000000 2.79806726 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 -0.4019327428
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.7980672572
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 1.693367 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.6934 Angstrom ( 3.2000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.693367
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 2.526943 0.000000 1.000000 0.000000
|
||
IC 2.526943 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 199996.17 MHz ( 6.671154 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 0.937500000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 24 11 11 4
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li s 4
|
||
5 Li pz 7
|
||
6 Li pz 10
|
||
7 Li pz 13
|
||
8 Li dxx 14
|
||
9 Li dyy 17
|
||
10 Li dzz 19
|
||
11 Li dxx 20
|
||
12 Li dyy 23
|
||
13 Li dzz 25
|
||
14 Li fxxz 28
|
||
15 Li fyyz 33
|
||
16 Li fzzz 35
|
||
17 H s 36
|
||
18 H s 37
|
||
19 H s 38
|
||
20 H pz 41
|
||
21 H pz 44
|
||
22 H dxx 45
|
||
23 H dyy 48
|
||
24 H dzz 50
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
25 Li px 5
|
||
26 Li px 8
|
||
27 Li px 11
|
||
28 Li dxz 16
|
||
29 Li dxz 22
|
||
30 Li fxxx 26
|
||
31 Li fxyy 29
|
||
32 Li fxzz 31
|
||
33 H px 39
|
||
34 H px 42
|
||
35 H dxz 47
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
36 Li py 6
|
||
37 Li py 9
|
||
38 Li py 12
|
||
39 Li dyz 18
|
||
40 Li dyz 24
|
||
41 Li fxxy 27
|
||
42 Li fyyy 32
|
||
43 Li fyzz 34
|
||
44 H py 40
|
||
45 H py 43
|
||
46 H dyz 49
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
47 Li dxy 15
|
||
48 Li dxy 21
|
||
49 Li fxyz 30
|
||
50 H dxy 46
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 1.59226903 4.04714392 13.49981901
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 190386 ( 23.4% )
|
||
HERMIT - Megabytes written: 2.185
|
||
|
||
Time used in TWOINT is 0.31 seconds
|
||
Total CPU time used in HERMIT: 0.33 seconds
|
||
Total wall time used in HERMIT: 0.07 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: T
|
||
Using EHT model: F
|
||
Number of Huckel orbitals each symmetry: 4 1 1 0
|
||
|
||
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
|
||
which normally is better than Extended Huckel Theory.
|
||
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 1
|
||
-2.481805 -0.578702 -0.170973 -0.072521
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:05 2019
|
||
Host name : nazare066.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 -7.93320032504 7.32D-01 -7.93D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.964888
|
||
@ MULPOP Li 0.66; H -0.66;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.98202421786 1.58D-01 -4.88D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.997673
|
||
@ MULPOP Li 0.47; H -0.47;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.98582663234 2.40D-02 -3.80D-03 2 0 0 0
|
||
Virial theorem: -V/T = 2.003751
|
||
@ MULPOP Li 0.37; H -0.37;
|
||
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.98596368359 3.69D-03 -1.37D-04 2 0 0 0
|
||
Virial theorem: -V/T = 2.004241
|
||
@ MULPOP Li 0.34; H -0.34;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.98596972418 8.45D-04 -6.04D-06 2 0 0 0
|
||
Virial theorem: -V/T = 2.004173
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.98597017153 2.24D-04 -4.47D-07 2 0 0 0
|
||
Virial theorem: -V/T = 2.004157
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.98597020239 3.07D-05 -3.09D-08 2 0 0 0
|
||
Virial theorem: -V/T = 2.004153
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.98597020288 1.80D-06 -4.89D-10 2 0 0 0
|
||
Virial theorem: -V/T = 2.004152
|
||
@ MULPOP Li 0.33; H -0.33;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.98597020288 2.83D-07 -9.88D-13 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.985970202877 2.83D-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 -2.45434471 -0.29596828 -0.00286616 0.07326154 0.10230677
|
||
0.18575109 0.22697628 0.30620926 0.38062658 0.41031309
|
||
0.56249237 0.71807511 0.77501329 0.81677100 0.91600649
|
||
1.04658782 1.35955750 1.58739975 2.51811110 3.67605075
|
||
3.82165671 4.61626293
|
||
|
||
2 B1 0.03357296 0.12002075 0.23232025 0.36704283 0.71824444
|
||
0.75066266 0.75313842 0.93920898 1.29746642 3.75600534
|
||
4.33933866
|
||
|
||
3 B2 0.03357296 0.12002075 0.23232025 0.36704283 0.71824444
|
||
0.75066266 0.75313842 0.93920898 1.29746642 3.75600534
|
||
4.33933866
|
||
|
||
4 A2 0.22697628 0.71807511 0.77501329 3.67605075
|
||
|
||
E(LUMO) : -0.00286616 au (symmetry 1)
|
||
- E(HOMO) : -0.29596828 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.29310212 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.193 0.024
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.985970202877
|
||
@ Nuclear repulsion: 0.937500000000
|
||
@ Electronic energy: -8.923470202877
|
||
|
||
@ Final gradient norm: 0.000000282685
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:05 2019
|
||
Host name : nazare066.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 0.9977 -0.0062 0.0244 -0.0010 -0.0728 -0.0431 0.0000
|
||
2 Li :s -0.0082 0.6183 -0.2523 0.2065 -1.0217 -0.6105 0.0000
|
||
3 Li :s -0.0019 -0.0791 0.3859 -0.0987 -1.2395 -0.6096 -0.0000
|
||
4 Li :s 0.0054 -0.2054 -0.9666 0.2814 3.0996 0.9228 -0.0000
|
||
5 Li :pz -0.0817 0.5739 0.3710 -0.1003 0.3598 0.2100 -0.0000
|
||
6 Li :pz 0.0391 -0.2137 -0.0634 -1.0975 0.3774 -1.3506 0.0000
|
||
7 Li :pz 0.0321 -0.2001 0.3414 1.4552 -0.2787 0.4422 0.0000
|
||
8 Li :dxx 0.0015 -0.0103 -0.0212 -0.0114 0.0748 0.0711 0.1179
|
||
9 Li :dyy 0.0015 -0.0103 -0.0212 -0.0114 0.0748 0.0711 -0.1179
|
||
10 Li :dzz -0.0042 0.0110 -0.0167 0.0344 0.0972 -0.0394 -0.0000
|
||
11 Li :dxx -0.0001 -0.0126 0.0642 0.0417 -0.2582 -0.3280 -0.5797
|
||
12 Li :dyy -0.0001 -0.0126 0.0642 0.0417 -0.2582 -0.3280 0.5797
|
||
13 Li :dzz -0.0002 -0.0021 0.0207 -0.0856 -0.3501 0.3268 -0.0000
|
||
14 Li :fxxz 0.0027 -0.0045 0.0026 0.0368 -0.0042 0.0524 0.0238
|
||
15 Li :fyyz 0.0027 -0.0045 0.0026 0.0368 -0.0042 0.0524 -0.0238
|
||
16 Li :fzzz 0.0005 0.0005 0.0016 0.0382 -0.0000 0.0447 -0.0000
|
||
17 H :s -0.0036 0.6992 0.1188 -0.2113 -0.1019 0.3272 -0.0000
|
||
18 H :s 0.0170 -0.0664 -0.0057 0.0370 0.0980 -0.2720 0.0000
|
||
19 H :s 0.0052 0.0583 0.0365 0.0225 -0.2014 0.4481 0.0000
|
||
21 H :pz -0.0069 -0.0100 -0.0008 0.0312 0.0385 -0.0252 -0.0000
|
||
24 H :dzz -0.0002 0.0012 0.0001 -0.0028 -0.0064 0.0156 -0.0000
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 Li :s -0.0125 0.1280 -0.1169 0.0554 0.0000
|
||
2 Li :s 0.2584 0.0209 0.4273 -0.2200 0.0000
|
||
3 Li :s 1.6920 1.9081 0.6735 1.0045 0.0000
|
||
4 Li :s 0.1942 -1.2548 1.5255 0.0379 -0.0000
|
||
5 Li :pz -1.5755 2.7065 2.0107 -0.5929 -0.0000
|
||
6 Li :pz 4.8143 -0.3920 -0.8328 1.6851 -0.0000
|
||
7 Li :pz -0.2312 -0.8757 -0.4791 0.1260 0.0000
|
||
8 Li :dxx 0.0824 -0.1176 0.1980 -0.3011 0.6225
|
||
9 Li :dyy 0.0824 -0.1176 0.1980 -0.3011 -0.6225
|
||
10 Li :dzz -0.1049 -0.3368 0.2420 0.3999 -0.0000
|
||
11 Li :dxx -0.3979 0.2158 -0.6692 0.2412 -0.4024
|
||
12 Li :dyy -0.3979 0.2158 -0.6692 0.2412 0.4024
|
||
13 Li :dzz 1.2011 1.4697 -0.0853 0.1575 0.0000
|
||
14 Li :fxxz -0.1056 0.1303 0.0956 -0.0430 -0.2631
|
||
15 Li :fyyz -0.1056 0.1303 0.0956 -0.0430 0.2631
|
||
16 Li :fzzz -0.0894 0.1273 0.1315 -0.0047 -0.0000
|
||
17 H :s -0.3825 -0.3400 -0.1686 -0.0215 -0.0000
|
||
18 H :s 0.4975 0.5143 0.5101 1.4178 0.0000
|
||
19 H :s -3.8950 -3.5489 -2.5055 -2.8897 0.0000
|
||
20 H :pz -0.0020 -0.0081 -0.0271 -0.0258 0.0000
|
||
21 H :pz 0.0044 -0.0204 0.1176 0.2243 -0.0000
|
||
22 H :dxx -0.0158 -0.0234 -0.0276 -0.0579 0.0020
|
||
23 H :dyy -0.0158 -0.0234 -0.0276 -0.0579 -0.0020
|
||
24 H :dzz -0.0164 -0.0126 -0.0244 -0.0679 -0.0000
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :px 0.3653 0.3548 0.3509 -3.6633 -0.2676 0.0000 0.1399
|
||
2 Li :px -0.4275 1.5598 -0.0015 4.1007 0.2724 -0.0000 -0.1536
|
||
3 Li :px 0.9622 -1.3009 -0.2046 0.6339 0.0650 0.0000 -0.0319
|
||
4 Li :dxz 0.0183 0.0056 -0.2245 0.1160 -1.1222 -0.0000 0.8296
|
||
5 Li :dxz -0.1012 -0.1813 1.1344 -0.0196 0.7745 0.0000 -0.5306
|
||
6 Li :fxxx 0.0149 -0.0545 0.0046 -0.1939 -0.1130 -0.2041 -0.1131
|
||
7 Li :fxyy 0.0149 -0.0545 0.0046 -0.1939 -0.1130 0.6124 -0.1131
|
||
8 Li :fxzz 0.0154 -0.0521 -0.0263 -0.2037 0.4063 0.0000 0.4727
|
||
9 H :px 0.0000 0.0013 0.0105 -0.0003 0.0107 0.0000 -0.0009
|
||
10 H :px 0.0083 0.0129 -0.0090 -0.0024 -0.1104 -0.0000 0.1148
|
||
11 H :dxz 0.0005 -0.0009 -0.0061 -0.0003 0.0103 0.0000 0.0302
|
||
|
||
Orbital 8 9 10
|
||
1 Li :px -5.8799 -0.2543 -0.4288
|
||
2 Li :px 1.5923 0.1950 0.3213
|
||
3 Li :px 2.6804 0.0842 0.1359
|
||
4 Li :dxz -0.0005 -0.6766 -0.2927
|
||
5 Li :dxz 0.0122 -0.0855 0.1537
|
||
6 Li :fxxx 0.4330 0.0566 0.0149
|
||
7 Li :fxyy 0.4330 0.0566 0.0149
|
||
8 Li :fxzz 0.4338 -0.5770 -0.1070
|
||
9 H :px 0.0017 -0.1258 0.3603
|
||
10 H :px -0.0066 1.5596 -0.0156
|
||
11 H :dxz 0.0080 -0.0013 -0.9822
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 Li :py 0.3653 0.3548 0.3509 -3.6633 -0.2676 -0.0000 0.1399
|
||
2 Li :py -0.4275 1.5598 -0.0015 4.1007 0.2724 -0.0000 -0.1536
|
||
3 Li :py 0.9622 -1.3009 -0.2046 0.6339 0.0650 0.0000 -0.0319
|
||
4 Li :dyz 0.0183 0.0056 -0.2245 0.1160 -1.1222 -0.0000 0.8296
|
||
5 Li :dyz -0.1012 -0.1813 1.1344 -0.0196 0.7745 0.0000 -0.5306
|
||
6 Li :fxxy 0.0149 -0.0545 0.0046 -0.1939 -0.1130 0.6124 -0.1131
|
||
7 Li :fyyy 0.0149 -0.0545 0.0046 -0.1939 -0.1130 -0.2041 -0.1131
|
||
8 Li :fyzz 0.0154 -0.0521 -0.0263 -0.2037 0.4063 0.0000 0.4727
|
||
9 H :py 0.0000 0.0013 0.0105 -0.0003 0.0107 0.0000 -0.0009
|
||
10 H :py 0.0083 0.0129 -0.0090 -0.0024 -0.1104 -0.0000 0.1148
|
||
11 H :dyz 0.0005 -0.0009 -0.0061 -0.0003 0.0103 0.0000 0.0302
|
||
|
||
Orbital 8 9 10
|
||
1 Li :py -5.8799 -0.2543 -0.4288
|
||
2 Li :py 1.5923 0.1950 0.3213
|
||
3 Li :py 2.6804 0.0842 0.1359
|
||
4 Li :dyz -0.0005 -0.6766 -0.2927
|
||
5 Li :dyz 0.0122 -0.0855 0.1537
|
||
6 Li :fxxy 0.4330 0.0566 0.0149
|
||
7 Li :fyyy 0.4330 0.0566 0.0149
|
||
8 Li :fyzz 0.4338 -0.5770 -0.1070
|
||
9 H :py 0.0017 -0.1258 0.3603
|
||
10 H :py -0.0066 1.5596 -0.0156
|
||
11 H :dyz 0.0080 -0.0013 -0.9822
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :dxy -0.2357 -1.2450 -0.7574 -0.0640
|
||
2 Li :dxy 1.1594 0.8048 0.4332 0.0011
|
||
3 Li :fxyz -0.0475 0.5261 -0.8498 -0.1392
|
||
4 H :dxy 0.0006 -0.0041 0.0029 1.0121
|
||
|
||
Total CPU time used in SIRIUS : 0.26 seconds
|
||
Total wall time used in SIRIUS : 0.03 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:05 2019
|
||
Host name : nazare066.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 -2.4543
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -8.0134222321427799
|
||
Iter. 1: Coupled cluster CC2 energy : -8.0134183805722863
|
||
Iter. 2: Coupled cluster CC2 energy : -8.0135358777100993
|
||
Iter. 3: Coupled cluster CC2 energy : -8.0135435417943750
|
||
Iter. 4: Coupled cluster CC2 energy : -8.0135415047113998
|
||
Iter. 5: Coupled cluster CC2 energy : -8.0135423022043764
|
||
Iter. 6: Coupled cluster CC2 energy : -8.0135424035853422
|
||
Iter. 7: Coupled cluster CC2 energy : -8.0135423779520121
|
||
Iter. 8: Coupled cluster CC2 energy : -8.0135423785160373
|
||
|
||
CC2 energy converged to within 0.10D-07 is -8.013542378516
|
||
Final 2-norm of the CC vector function: 1.96964538D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9859702029
|
||
|
||
Total MP2 energy: -8.0134222321
|
||
|
||
Total CC2 energy: -8.0135423785
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.1372286994 3.7341828649
|
||
2 0.2363052372 6.4301925996
|
||
3 0.2524946078 6.8707277848
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.876313679082969
|
||
@@ 1 2 -7.777237141342309
|
||
@@ 1 3 -7.761047770680737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.7342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6446 %
|
||
|
||
Double Excitation Contribution : 4.3554 %
|
||
|
||
||T1||/||T2|| : 4.6862
|
||
|
||
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 | | 0.917292 |
|
||
| 1 1 | 2 1 | 2 | | -0.206543 |
|
||
| 1 1 | 3 1 | 3 | | 0.246303 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.097410 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.115518 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.079187 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.043286 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.074597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9906
|
||
|
||
Printed all single excitations greater than 0.195596
|
||
|
||
Printed all double excitations greater than 0.041739
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4302 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4043 %
|
||
|
||
Double Excitation Contribution : 3.5957 %
|
||
|
||
||T1||/||T2|| : 5.1779
|
||
|
||
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 | | 0.841084 |
|
||
| 1 1 | 3 1 | 3 | | 0.495996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.056968 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.088840 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.081455 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.050828 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.043203 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.059783 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.039091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.196371
|
||
|
||
Printed all double excitations greater than 0.037925
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8707 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6532 %
|
||
|
||
Double Excitation Contribution : 4.3468 %
|
||
|
||
||T1||/||T2|| : 4.6910
|
||
|
||
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 | | -0.327937 |
|
||
| 1 1 | 2 1 | 2 | | -0.439735 |
|
||
| 1 1 | 3 1 | 3 | | 0.793650 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.103137 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.051346 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.078772 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.047032 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.068918 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.044233 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.070091 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
Printed all single excitations greater than 0.195605
|
||
|
||
Printed all double excitations greater than 0.041698
|
||
|
||
--------------------------
|
||
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 0.1172397976 3.1902571765
|
||
2 0.2103140857 5.7229373908
|
||
3 0.2480869575 6.7507895174
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.896302580940615
|
||
@@ 1 2 -7.803228292813460
|
||
@@ 1 3 -7.765455421040034
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4823 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5177 %
|
||
|
||
||T1||/||T2|| : 13.8619
|
||
|
||
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 | | 0.867536 |
|
||
| 1 1 | 2 1 | 2 | | -0.362132 |
|
||
| 1 1 | 4 1 | 4 | | 0.245853 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.029744 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.014910 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.031728 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.018400 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.036847 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
|
||
Printed all single excitations greater than 0.199482
|
||
|
||
|
||
Printed all double excitations greater than 0.014391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.7229 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3043 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6957 %
|
||
|
||
||T1||/||T2|| : 11.9470
|
||
|
||
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 | | 0.289997 |
|
||
| 1 1 | 2 1 | 2 | | 0.754724 |
|
||
| 1 1 | 3 1 | 3 | | 0.501865 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.048975 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.022632 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.021521 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.016809 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | (-) 30 | 0.016869 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.029631 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.019290 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9543
|
||
|
||
|
||
Printed all single excitations greater than 0.199303
|
||
|
||
|
||
Printed all double excitations greater than 0.016682
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7508 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0246 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.9754 %
|
||
|
||
||T1||/||T2|| : 10.0760
|
||
|
||
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 | | -0.381963 |
|
||
| 1 1 | 2 1 | 2 | | -0.265799 |
|
||
| 1 1 | 3 1 | 3 | | 0.744787 |
|
||
| 1 1 | 4 1 | 4 | | 0.415576 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045036 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.026750 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032931 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.041149 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032811 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.030739 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9754
|
||
|
||
|
||
Printed all single excitations greater than 0.199022
|
||
|
||
|
||
Printed all double excitations greater than 0.019752
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1731394233 4.7113633695
|
||
2 0.2578690433 7.0169736122
|
||
3 0.3369959595 9.1701265298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.840402955209917
|
||
@@ 2 2 -7.755673335248493
|
||
@@ 2 3 -7.676546419064803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0534 %
|
||
|
||
Double Excitation Contribution : 4.9466 %
|
||
|
||
||T1||/||T2|| : 4.3836
|
||
|
||
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 | | 0.845334 |
|
||
| 2 1 | 2 1 | 2 | | 0.459933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.093836 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.096720 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080777 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073986 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.054417 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.045970 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.054800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.194991
|
||
|
||
Printed all double excitations greater than 0.044482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3746 %
|
||
|
||
Double Excitation Contribution : 4.6254 %
|
||
|
||
||T1||/||T2|| : 4.5409
|
||
|
||
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 | | -0.480086 |
|
||
| 2 1 | 2 1 | 2 | | 0.828011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050358 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065204 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.084428 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.088018 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079671 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.195320
|
||
|
||
Printed all double excitations greater than 0.043013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0036 %
|
||
|
||
Double Excitation Contribution : 3.9964 %
|
||
|
||
||T1||/||T2|| : 4.9013
|
||
|
||
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 | | 0.966096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.040349 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.070313 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.086226 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.073049 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.060717 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.078914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195963
|
||
|
||
Printed all double excitations greater than 0.039982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1582255643 4.3055366222
|
||
2 0.2518491549 6.8531641173
|
||
3 0.3124017434 8.5008838685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.855316814210140
|
||
@@ 2 2 -7.761693223601517
|
||
@@ 2 3 -7.701140635081021
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3663 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6337 %
|
||
|
||
||T1||/||T2|| : 12.5224
|
||
|
||
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 | | 0.788599 |
|
||
| 2 1 | 2 1 | 2 | | 0.526307 |
|
||
| 2 1 | 3 1 | 3 | | 0.276908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030341 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035817 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027149 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.018441 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.031502 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016307 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199365
|
||
|
||
|
||
Printed all double excitations greater than 0.015921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0216 %
|
||
|
||
||T1||/||T2|| : 9.8432
|
||
|
||
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 | | -0.594042 |
|
||
| 2 1 | 2 1 | 2 | | 0.741885 |
|
||
| 2 1 | 3 1 | 3 | | 0.223593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033580 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039638 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027384 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028354 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.032638 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.036364 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.026077 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.028686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198976
|
||
|
||
|
||
Printed all double excitations greater than 0.020214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7716 %
|
||
|
||
||T1||/||T2|| : 11.3399
|
||
|
||
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 | | -0.339570 |
|
||
| 2 1 | 3 1 | 3 | | 0.919270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.017994 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022237 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020137 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018268 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.037240 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.037695 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029340 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.032361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199227
|
||
|
||
|
||
Printed all double excitations greater than 0.017569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1731394233 4.7113633695
|
||
2 0.2578690433 7.0169736122
|
||
3 0.3369959595 9.1701265298
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.840402955209916
|
||
@@ 3 2 -7.755673335248492
|
||
@@ 3 3 -7.676546419064803
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.7114 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0534 %
|
||
|
||
Double Excitation Contribution : 4.9466 %
|
||
|
||
||T1||/||T2|| : 4.3836
|
||
|
||
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 | | 0.845334 |
|
||
| 3 1 | 2 1 | 2 | | 0.459933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.093836 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.096720 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.080777 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.073986 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.054417 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.045970 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.054800 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
Printed all single excitations greater than 0.194991
|
||
|
||
Printed all double excitations greater than 0.044482
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0170 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3746 %
|
||
|
||
Double Excitation Contribution : 4.6254 %
|
||
|
||
||T1||/||T2|| : 4.5409
|
||
|
||
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 | | -0.480086 |
|
||
| 3 1 | 2 1 | 2 | | 0.828011 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.050358 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.065204 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.084428 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.088018 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.079671 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.076862 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9747
|
||
|
||
Printed all single excitations greater than 0.195320
|
||
|
||
Printed all double excitations greater than 0.043013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.1701 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0036 %
|
||
|
||
Double Excitation Contribution : 3.9964 %
|
||
|
||
||T1||/||T2|| : 4.9013
|
||
|
||
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 | | 0.966096 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.040349 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.070313 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.086226 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.073049 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.060717 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.078914 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9811
|
||
|
||
Printed all single excitations greater than 0.195963
|
||
|
||
Printed all double excitations greater than 0.039982
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1582255643 4.3055366222
|
||
2 0.2518491549 6.8531641173
|
||
3 0.3124017434 8.5008838685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.855316814210140
|
||
@@ 3 2 -7.761693223601516
|
||
@@ 3 3 -7.701140635081023
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3055 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3663 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6337 %
|
||
|
||
||T1||/||T2|| : 12.5224
|
||
|
||
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 | | 0.788599 |
|
||
| 3 1 | 2 1 | 2 | | 0.526307 |
|
||
| 3 1 | 3 1 | 3 | | 0.276908 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.030341 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.035817 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.027149 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.018441 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.031502 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016307 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.018675 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199365
|
||
|
||
|
||
Printed all double excitations greater than 0.015921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8532 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9784 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.0216 %
|
||
|
||
||T1||/||T2|| : 9.8432
|
||
|
||
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 | | -0.594042 |
|
||
| 3 1 | 2 1 | 2 | | 0.741885 |
|
||
| 3 1 | 3 1 | 3 | | 0.223593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033580 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039638 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027384 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028354 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.032638 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.036364 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.026077 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.028686 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9805
|
||
|
||
|
||
Printed all single excitations greater than 0.198976
|
||
|
||
|
||
Printed all double excitations greater than 0.020214
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.5009 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2284 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.7716 %
|
||
|
||
||T1||/||T2|| : 11.3399
|
||
|
||
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 | | -0.339570 |
|
||
| 3 1 | 3 1 | 3 | | 0.919270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.017994 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.022237 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.020137 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.018268 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.037240 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.037695 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029340 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.032361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9832
|
||
|
||
|
||
Printed all single excitations greater than 0.199227
|
||
|
||
|
||
Printed all double excitations greater than 0.017569
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3317579261 9.0275923908
|
||
2 0.6593778670 17.9425844788
|
||
3 0.7448004224 20.2670504548
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.681784452453498
|
||
@@ 4 2 -7.354164511503263
|
||
@@ 4 3 -7.268741956075877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2102 %
|
||
|
||
Double Excitation Contribution : 4.7898 %
|
||
|
||
||T1||/||T2|| : 4.4585
|
||
|
||
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 | | 0.972958 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.096702 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.100608 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.093373 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.046551 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.081203 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
Printed all single excitations greater than 0.195151
|
||
|
||
Printed all double excitations greater than 0.043771
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9426 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0838 %
|
||
|
||
Double Excitation Contribution : 99.9162 %
|
||
|
||
||T1||/||T2|| : 0.0290
|
||
|
||
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 | | 0.028745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999462 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.005790
|
||
|
||
Printed all double excitations greater than 0.199916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2671 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 3.9303 %
|
||
|
||
Double Excitation Contribution : 96.0697 %
|
||
|
||
||T1||/||T2|| : 0.2023
|
||
|
||
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 | | 0.049865 |
|
||
| 4 1 | 2 1 | 2 | | 0.146031 |
|
||
| 4 1 | 3 1 | 3 | | 0.124462 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.691525 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.691534 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
Printed all single excitations greater than 0.039650
|
||
|
||
Printed all double excitations greater than 0.196030
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3326882041 9.0529065441
|
||
2 0.6590824937 17.9345469621
|
||
3 0.7452982641 20.2805974155
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.680854174408482
|
||
@@ 4 2 -7.354459884818411
|
||
@@ 4 3 -7.268244114412199
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 9.0529 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1608 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8392 %
|
||
|
||
||T1||/||T2|| : 10.8700
|
||
|
||
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 | | 0.992281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.041211 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.045690 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.037950 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.023769 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.040958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
|
||
Printed all single excitations greater than 0.199159
|
||
|
||
|
||
Printed all double excitations greater than 0.018322
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9345 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 : 20.2806 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.3511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 97.6489 %
|
||
|
||
||T1||/||T2|| : 0.1552
|
||
|
||
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 | | 0.125376 |
|
||
| 4 1 | 3 1 | 3 | | 0.088175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.698691 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.698669 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.030666
|
||
|
||
|
||
Printed all double excitations greater than 0.197635
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0135423785160373
|
||
Iter. 1: Coupled cluster CCSD energy : -8.0189859264800241
|
||
Iter. 2: Coupled cluster CCSD energy : -8.0217648829148693
|
||
Iter. 3: Coupled cluster CCSD energy : -8.0218645766903727
|
||
Iter. 4: Coupled cluster CCSD energy : -8.0219254857877136
|
||
Iter. 5: Coupled cluster CCSD energy : -8.0219289553346425
|
||
Iter. 6: Coupled cluster CCSD energy : -8.0219286277209392
|
||
Iter. 7: Coupled cluster CCSD energy : -8.0219298747233854
|
||
Iter. 8: Coupled cluster CCSD energy : -8.0219307036871275
|
||
Iter. 9: Coupled cluster CCSD energy : -8.0219305807721053
|
||
Iter. 10: Coupled cluster CCSD energy : -8.0219305343919451
|
||
Iter. 11: Coupled cluster CCSD energy : -8.0219305281622439
|
||
|
||
CCSD energy converged to within 0.10D-07 is -8.021930528162
|
||
Final 2-norm of the CC vector function: 7.44720410D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9859702029
|
||
|
||
Total RSTAR energy: -8.0135423785
|
||
|
||
Total CCSD energy: -8.0219305282
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.1282427058 3.4896615392
|
||
2 0.2282473833 6.2109272416
|
||
3 0.2463699179 6.7040664939
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.893687822378935
|
||
@@ 1 2 -7.793683144872286
|
||
@@ 1 3 -7.775560610258614
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0886 %
|
||
|
||
Double Excitation Contribution : 9.9114 %
|
||
|
||
||T1||/||T2|| : 3.0149
|
||
|
||
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 | | 0.885249 |
|
||
| 1 1 | 2 1 | 2 | | -0.213508 |
|
||
| 1 1 | 3 1 | 3 | | 0.242078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.189830
|
||
|
||
Printed all double excitations greater than 0.062965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4616 %
|
||
|
||
Double Excitation Contribution : 8.5384 %
|
||
|
||
||T1||/||T2|| : 3.2729
|
||
|
||
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 | | 0.807874 |
|
||
| 1 1 | 3 1 | 3 | | 0.498922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085084 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118916 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.099556 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090945 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.079739 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.058573 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.114690 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.074948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.191271
|
||
|
||
Printed all double excitations greater than 0.058441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3325 %
|
||
|
||
Double Excitation Contribution : 8.6675 %
|
||
|
||
||T1||/||T2|| : 3.2461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.338141 |
|
||
| 1 1 | 2 1 | 2 | | -0.439580 |
|
||
| 1 1 | 3 1 | 3 | | 0.760744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111144 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064732 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102530 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.076116 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.071879 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102235 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068273 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.121479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.191136
|
||
|
||
Printed all double excitations greater than 0.058881
|
||
|
||
--------------------------
|
||
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 0.1142612092 3.1092056626
|
||
2 0.2071741544 5.6374955134
|
||
3 0.2427343248 6.6051369742
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.907669319007795
|
||
@@ 1 2 -7.814756373775203
|
||
@@ 1 3 -7.779196203321775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3484 %
|
||
|
||
||T1||/||T2|| : 8.5535
|
||
|
||
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 | | 0.875318 |
|
||
| 1 1 | 2 1 | 2 | | -0.340916 |
|
||
| 1 1 | 4 1 | 4 | | 0.225868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6447 %
|
||
|
||
||T1||/||T2|| : 7.7331
|
||
|
||
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 | | 0.230275 |
|
||
| 1 1 | 2 1 | 2 | | 0.766906 |
|
||
| 1 1 | 3 1 | 3 | | 0.508430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063856 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033957 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026764 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031856 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049367 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028488 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.198348
|
||
|
||
|
||
Printed all double excitations greater than 0.025649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2020 %
|
||
|
||
||T1||/||T2|| : 6.6643
|
||
|
||
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 | | -0.381963 |
|
||
| 1 1 | 2 1 | 2 | | -0.306901 |
|
||
| 1 1 | 3 1 | 3 | | 0.748042 |
|
||
| 1 1 | 4 1 | 4 | | 0.375150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050982 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040075 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.046085 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035505 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.057326 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052319 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032752 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
|
||
Printed all double excitations greater than 0.029679
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1643821214 4.4730650630
|
||
2 0.2509088126 6.8275761019
|
||
3 0.3278626198 8.9215957162
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.857548406750459
|
||
@@ 2 2 -7.771021715540816
|
||
@@ 2 3 -7.694067908335207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7521 %
|
||
|
||
Double Excitation Contribution : 10.2479 %
|
||
|
||
||T1||/||T2|| : 2.9594
|
||
|
||
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 | | 0.810007 |
|
||
| 2 1 | 2 1 | 2 | | 0.462509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6124 %
|
||
|
||
Double Excitation Contribution : 9.3876 %
|
||
|
||
||T1||/||T2|| : 3.1068
|
||
|
||
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 | | -0.492554 |
|
||
| 2 1 | 2 1 | 2 | | 0.790736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.190381
|
||
|
||
Printed all double excitations greater than 0.061278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5584 %
|
||
|
||
Double Excitation Contribution : 9.4416 %
|
||
|
||
||T1||/||T2|| : 3.0970
|
||
|
||
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 | | 0.934398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.190324
|
||
|
||
Printed all double excitations greater than 0.061454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1521233341 4.1394864922
|
||
2 0.2460768261 6.6960910608
|
||
3 0.3062410626 8.3332432151
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.869807194035535
|
||
@@ 2 2 -7.775853702038710
|
||
@@ 2 3 -7.715689465568187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
|
||
|
||
||T1||/||T2|| : 7.1368
|
||
|
||
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 | | 0.785571 |
|
||
| 2 1 | 2 1 | 2 | | 0.526459 |
|
||
| 2 1 | 3 1 | 3 | | 0.262868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198065
|
||
|
||
|
||
Printed all double excitations greater than 0.027753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
|
||
|
||
||T1||/||T2|| : 6.5725
|
||
|
||
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 | | -0.587397 |
|
||
| 2 1 | 2 1 | 2 | | 0.743803 |
|
||
| 2 1 | 3 1 | 3 | | 0.203643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197725
|
||
|
||
|
||
Printed all double excitations greater than 0.030084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0434 %
|
||
|
||
||T1||/||T2|| : 6.9237
|
||
|
||
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 | | -0.304546 |
|
||
| 2 1 | 3 1 | 3 | | 0.925259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
|
||
Printed all double excitations greater than 0.028590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1643821214 4.4730650630
|
||
2 0.2509088126 6.8275761019
|
||
3 0.3278626198 8.9215957162
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.857548406750457
|
||
@@ 3 2 -7.771021715540816
|
||
@@ 3 3 -7.694067908335207
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7521 %
|
||
|
||
Double Excitation Contribution : 10.2479 %
|
||
|
||
||T1||/||T2|| : 2.9594
|
||
|
||
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 | | 0.810007 |
|
||
| 3 1 | 2 1 | 2 | | 0.462509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6124 %
|
||
|
||
Double Excitation Contribution : 9.3876 %
|
||
|
||
||T1||/||T2|| : 3.1068
|
||
|
||
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 | | -0.492554 |
|
||
| 3 1 | 2 1 | 2 | | 0.790736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.190381
|
||
|
||
Printed all double excitations greater than 0.061278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5584 %
|
||
|
||
Double Excitation Contribution : 9.4416 %
|
||
|
||
||T1||/||T2|| : 3.0970
|
||
|
||
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 | | 0.934398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.190324
|
||
|
||
Printed all double excitations greater than 0.061454
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1521233341 4.1394864922
|
||
2 0.2460768261 6.6960910608
|
||
3 0.3062410626 8.3332432151
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.869807194035535
|
||
@@ 3 2 -7.775853702038710
|
||
@@ 3 3 -7.715689465568188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
|
||
|
||
||T1||/||T2|| : 7.1368
|
||
|
||
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 | | 0.785571 |
|
||
| 3 1 | 2 1 | 2 | | 0.526459 |
|
||
| 3 1 | 3 1 | 3 | | 0.262868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198065
|
||
|
||
|
||
Printed all double excitations greater than 0.027753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
|
||
|
||
||T1||/||T2|| : 6.5725
|
||
|
||
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 | | -0.587397 |
|
||
| 3 1 | 2 1 | 2 | | 0.743803 |
|
||
| 3 1 | 3 1 | 3 | | 0.203643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197725
|
||
|
||
|
||
Printed all double excitations greater than 0.030084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0434 %
|
||
|
||
||T1||/||T2|| : 6.9237
|
||
|
||
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 | | -0.304546 |
|
||
| 3 1 | 3 1 | 3 | | 0.925259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
|
||
Printed all double excitations greater than 0.028590
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3237623593 8.8100219513
|
||
2 0.5601855673 15.2434247018
|
||
3 0.6780143295 18.4497084201
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.698168168873294
|
||
@@ 4 2 -7.461744960821610
|
||
@@ 4 3 -7.343916198653377
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2493 %
|
||
|
||
Double Excitation Contribution : 9.7507 %
|
||
|
||
||T1||/||T2|| : 3.0423
|
||
|
||
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 | | 0.946974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.189999
|
||
|
||
Printed all double excitations greater than 0.062452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0163 %
|
||
|
||
Double Excitation Contribution : 98.9837 %
|
||
|
||
||T1||/||T2|| : 0.1013
|
||
|
||
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 | | -0.022416 |
|
||
| 4 1 | 3 1 | 3 | | -0.097851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.424443 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371693 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303868 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371693 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.268209 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.236149 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.303869 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.236149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9136
|
||
|
||
Printed all single excitations greater than 0.020163
|
||
|
||
Printed all double excitations greater than 0.198981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6677 %
|
||
|
||
Double Excitation Contribution : 97.3323 %
|
||
|
||
||T1||/||T2|| : 0.1656
|
||
|
||
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 | | -0.048114 |
|
||
| 4 1 | 3 1 | 3 | | -0.155181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.527338 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.524236 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.315663 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.315660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8824
|
||
|
||
Printed all single excitations greater than 0.032666
|
||
|
||
Printed all double excitations greater than 0.197314
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.3236474678 8.8068955959
|
||
2 0.5534667782 15.0605971499
|
||
3 0.6591038800 17.9351289132
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.698283060324368
|
||
@@ 4 2 -7.468463749931982
|
||
@@ 4 3 -7.362826648151848
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3686 %
|
||
|
||
||T1||/||T2|| : 6.4202
|
||
|
||
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 | | 0.984612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.197617
|
||
|
||
|
||
Printed all double excitations greater than 0.030781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0606 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 | -0.428761 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376312 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318328 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376312 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.279486 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.253376 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.318328 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.253376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
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 : 17.9351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.5129 %
|
||
|
||
||T1||/||T2|| : 0.0700
|
||
|
||
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 | | -0.014099 |
|
||
| 4 1 | 2 1 | 2 | | 0.048580 |
|
||
| 4 1 | 3 1 | 3 | | 0.048078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.521059 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.372673 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.206522 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.521059 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.372673 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.206522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.013959
|
||
|
||
|
||
Printed all double excitations greater than 0.199512
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 22
|
||
Number of t2 amplitudes : 395
|
||
Total number of amplitudes in ccsd : 417
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -8.0219305281622439
|
||
Iter. 1: Coupled cluster CC3 energy : -8.0219305365386990
|
||
|
||
CC3 energy converged to within 0.10D-07 is -8.021930536539
|
||
Final 2-norm of the CC vector function: 2.73202334D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.9859702029
|
||
|
||
Total RSTAR energy: -8.0219305282
|
||
|
||
Total CC3 energy: -8.0219305365
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.246370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1282427254 3.4896620735
|
||
2 0.2282473835 6.2109272481
|
||
3 0.2463699231 6.7040666345
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.893687811120648
|
||
@@ 1 2 -7.793683153009419
|
||
@@ 1 3 -7.775560613467319
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0886 %
|
||
|
||
Double Excitation Contribution : 9.9114 %
|
||
|
||
||T1||/||T2|| : 3.0149
|
||
|
||
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 | | 0.885249 |
|
||
| 1 1 | 2 1 | 2 | | -0.213508 |
|
||
| 1 1 | 3 1 | 3 | | 0.242078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.189830
|
||
|
||
Printed all double excitations greater than 0.062965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4616 %
|
||
|
||
Double Excitation Contribution : 8.5384 %
|
||
|
||
||T1||/||T2|| : 3.2729
|
||
|
||
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 | | 0.807874 |
|
||
| 1 1 | 3 1 | 3 | | 0.498923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085084 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118916 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.099556 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090945 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.079739 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.058573 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.114690 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.074948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.191271
|
||
|
||
Printed all double excitations greater than 0.058441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3325 %
|
||
|
||
Double Excitation Contribution : 8.6675 %
|
||
|
||
||T1||/||T2|| : 3.2461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.338141 |
|
||
| 1 1 | 2 1 | 2 | | -0.439580 |
|
||
| 1 1 | 3 1 | 3 | | 0.760744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111144 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064732 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102530 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.076116 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.071879 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102235 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068273 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.121479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.191136
|
||
|
||
Printed all double excitations greater than 0.058881
|
||
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= 0.246370
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128243 3.489662
|
||
2 0.228247 6.210927
|
||
3 0.246370 6.704067
|
||
|
||
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 -7.775560613467318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0886 %
|
||
|
||
Double Excitation Contribution : 9.9114 %
|
||
|
||
||T1||/||T2|| : 3.0149
|
||
|
||
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 | | 0.885249 |
|
||
| 1 1 | 2 1 | 2 | | -0.213508 |
|
||
| 1 1 | 3 1 | 3 | | 0.242078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.189830
|
||
|
||
Printed all double excitations greater than 0.062965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4616 %
|
||
|
||
Double Excitation Contribution : 8.5384 %
|
||
|
||
||T1||/||T2|| : 3.2729
|
||
|
||
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 | | 0.807874 |
|
||
| 1 1 | 3 1 | 3 | | 0.498923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085084 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118916 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.099556 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090945 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.079739 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.058573 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.114690 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.074948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.191271
|
||
|
||
Printed all double excitations greater than 0.058441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7041 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.3325 %
|
||
|
||
Double Excitation Contribution : 8.6675 %
|
||
|
||
||T1||/||T2|| : 3.2461
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | -0.338141 |
|
||
| 1 1 | 2 1 | 2 | | -0.439580 |
|
||
| 1 1 | 3 1 | 3 | | 0.760744 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | 0.111144 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.064732 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102530 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.076116 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.071879 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.102235 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.068273 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.121479 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.191136
|
||
|
||
Printed all double excitations greater than 0.058881
|
||
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= 0.228247
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128243 3.489662
|
||
2 0.228247 6.210927
|
||
|
||
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 -7.793683153009419
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0886 %
|
||
|
||
Double Excitation Contribution : 9.9114 %
|
||
|
||
||T1||/||T2|| : 3.0149
|
||
|
||
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 | | 0.885249 |
|
||
| 1 1 | 2 1 | 2 | | -0.213508 |
|
||
| 1 1 | 3 1 | 3 | | 0.242078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.189830
|
||
|
||
Printed all double excitations greater than 0.062965
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.2109 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4616 %
|
||
|
||
Double Excitation Contribution : 8.5384 %
|
||
|
||
||T1||/||T2|| : 3.2729
|
||
|
||
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 | | 0.807874 |
|
||
| 1 1 | 3 1 | 3 | | 0.498923 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.085084 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.118916 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.099556 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.090945 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.079739 |
|
||
| 1 1 1 1 | 8 2 1 1 | 8 2 | 30 | 0.058573 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | 0.114690 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | 0.074948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
Printed all single excitations greater than 0.191271
|
||
|
||
Printed all double excitations greater than 0.058441
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.128243
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128243 3.489662
|
||
|
||
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 -7.893687811120648
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4897 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.0886 %
|
||
|
||
Double Excitation Contribution : 9.9114 %
|
||
|
||
||T1||/||T2|| : 3.0149
|
||
|
||
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 | | 0.885249 |
|
||
| 1 1 | 2 1 | 2 | | -0.213508 |
|
||
| 1 1 | 3 1 | 3 | | 0.242078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.114738 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.158062 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.134428 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.079840 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | 0.138144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
Printed all single excitations greater than 0.189830
|
||
|
||
Printed all double excitations greater than 0.062965
|
||
|
||
--------------------------
|
||
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= 0.242734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1142612034 3.1092055060
|
||
2 0.2071741706 5.6374959548
|
||
3 0.2427343328 6.6051371900
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.907669333138601
|
||
@@ 1 2 -7.814756365931972
|
||
@@ 1 3 -7.779196203767198
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3484 %
|
||
|
||
||T1||/||T2|| : 8.5535
|
||
|
||
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 | | 0.875318 |
|
||
| 1 1 | 2 1 | 2 | | -0.340916 |
|
||
| 1 1 | 4 1 | 4 | | 0.225868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6447 %
|
||
|
||
||T1||/||T2|| : 7.7331
|
||
|
||
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 | | 0.230275 |
|
||
| 1 1 | 2 1 | 2 | | 0.766906 |
|
||
| 1 1 | 3 1 | 3 | | 0.508430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063856 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033957 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026764 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031856 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049367 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028488 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.198348
|
||
|
||
|
||
Printed all double excitations greater than 0.025649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2020 %
|
||
|
||
||T1||/||T2|| : 6.6643
|
||
|
||
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 | | -0.381963 |
|
||
| 1 1 | 2 1 | 2 | | -0.306901 |
|
||
| 1 1 | 3 1 | 3 | | 0.748042 |
|
||
| 1 1 | 4 1 | 4 | | 0.375150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050982 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040075 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.046085 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035505 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.057326 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052319 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032752 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
|
||
Printed all double excitations greater than 0.029679
|
||
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= 0.242734
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114261 3.109206
|
||
2 0.207174 5.637496
|
||
3 0.242734 6.605137
|
||
|
||
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 -7.779196203767197
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3484 %
|
||
|
||
||T1||/||T2|| : 8.5535
|
||
|
||
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 | | 0.875318 |
|
||
| 1 1 | 2 1 | 2 | | -0.340916 |
|
||
| 1 1 | 4 1 | 4 | | 0.225868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6447 %
|
||
|
||
||T1||/||T2|| : 7.7331
|
||
|
||
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 | | 0.230275 |
|
||
| 1 1 | 2 1 | 2 | | 0.766906 |
|
||
| 1 1 | 3 1 | 3 | | 0.508430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063856 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033957 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026764 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031856 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049367 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028488 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.198348
|
||
|
||
|
||
Printed all double excitations greater than 0.025649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6051 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7980 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2020 %
|
||
|
||
||T1||/||T2|| : 6.6643
|
||
|
||
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 | | -0.381963 |
|
||
| 1 1 | 2 1 | 2 | | -0.306901 |
|
||
| 1 1 | 3 1 | 3 | | 0.748042 |
|
||
| 1 1 | 4 1 | 4 | | 0.375150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050982 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.040075 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.046085 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.035505 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.057326 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.052319 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032752 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.057130 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9789
|
||
|
||
|
||
Printed all single excitations greater than 0.197786
|
||
|
||
|
||
Printed all double excitations greater than 0.029679
|
||
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= 0.207174
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114261 3.109206
|
||
2 0.207174 5.637496
|
||
|
||
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 -7.814756365931972
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3484 %
|
||
|
||
||T1||/||T2|| : 8.5535
|
||
|
||
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 | | 0.875318 |
|
||
| 1 1 | 2 1 | 2 | | -0.340916 |
|
||
| 1 1 | 4 1 | 4 | | 0.225868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.6375 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3553 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6447 %
|
||
|
||
||T1||/||T2|| : 7.7331
|
||
|
||
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 | | 0.230275 |
|
||
| 1 1 | 2 1 | 2 | | 0.766906 |
|
||
| 1 1 | 3 1 | 3 | | 0.508430 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063856 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | -0.033957 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026764 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.031856 |
|
||
| 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | 0.049367 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.028488 |
|
||
| 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | 0.036194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9546
|
||
|
||
|
||
Printed all single excitations greater than 0.198348
|
||
|
||
|
||
Printed all double excitations greater than 0.025649
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.114261
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114261 3.109206
|
||
|
||
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 -7.907669333138601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6516 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.3484 %
|
||
|
||
||T1||/||T2|| : 8.5535
|
||
|
||
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 | | 0.875318 |
|
||
| 1 1 | 2 1 | 2 | | -0.340916 |
|
||
| 1 1 | 4 1 | 4 | | 0.225868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042070 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.047302 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.032437 |
|
||
| 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.063797 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9709
|
||
|
||
|
||
Printed all single excitations greater than 0.198647
|
||
|
||
|
||
Printed all double excitations greater than 0.023224
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.327863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1643821262 4.4730651932
|
||
2 0.2509088172 6.8275762260
|
||
3 0.3278626234 8.9215958138
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.857548410339798
|
||
@@ 2 2 -7.771021719358018
|
||
@@ 2 3 -7.694067913123915
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7521 %
|
||
|
||
Double Excitation Contribution : 10.2479 %
|
||
|
||
||T1||/||T2|| : 2.9594
|
||
|
||
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 | | 0.810007 |
|
||
| 2 1 | 2 1 | 2 | | 0.462509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6124 %
|
||
|
||
Double Excitation Contribution : 9.3876 %
|
||
|
||
||T1||/||T2|| : 3.1068
|
||
|
||
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 | | -0.492554 |
|
||
| 2 1 | 2 1 | 2 | | 0.790736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.190381
|
||
|
||
Printed all double excitations greater than 0.061278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5584 %
|
||
|
||
Double Excitation Contribution : 9.4416 %
|
||
|
||
||T1||/||T2|| : 3.0970
|
||
|
||
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 | | 0.934398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.190324
|
||
|
||
Printed all double excitations greater than 0.061454
|
||
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= 0.327863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164382 4.473065
|
||
2 0.250909 6.827576
|
||
3 0.327863 8.921596
|
||
|
||
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 -7.694067913123916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7521 %
|
||
|
||
Double Excitation Contribution : 10.2479 %
|
||
|
||
||T1||/||T2|| : 2.9594
|
||
|
||
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 | | 0.810007 |
|
||
| 2 1 | 2 1 | 2 | | 0.462509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6124 %
|
||
|
||
Double Excitation Contribution : 9.3876 %
|
||
|
||
||T1||/||T2|| : 3.1068
|
||
|
||
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 | | -0.492554 |
|
||
| 2 1 | 2 1 | 2 | | 0.790736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.190381
|
||
|
||
Printed all double excitations greater than 0.061278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5584 %
|
||
|
||
Double Excitation Contribution : 9.4416 %
|
||
|
||
||T1||/||T2|| : 3.0970
|
||
|
||
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 | | 0.934398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.190324
|
||
|
||
Printed all double excitations greater than 0.061454
|
||
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= 0.250909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164382 4.473065
|
||
2 0.250909 6.827576
|
||
|
||
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 -7.771021719358018
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7521 %
|
||
|
||
Double Excitation Contribution : 10.2479 %
|
||
|
||
||T1||/||T2|| : 2.9594
|
||
|
||
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 | | 0.810007 |
|
||
| 2 1 | 2 1 | 2 | | 0.462509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6124 %
|
||
|
||
Double Excitation Contribution : 9.3876 %
|
||
|
||
||T1||/||T2|| : 3.1068
|
||
|
||
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 | | -0.492554 |
|
||
| 2 1 | 2 1 | 2 | | 0.790736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.190381
|
||
|
||
Printed all double excitations greater than 0.061278
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.164382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164382 4.473065
|
||
|
||
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 -7.857548410339798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7521 %
|
||
|
||
Double Excitation Contribution : 10.2479 %
|
||
|
||
||T1||/||T2|| : 2.9594
|
||
|
||
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 | | 0.810007 |
|
||
| 2 1 | 2 1 | 2 | | 0.462509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064025
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.306241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1521233424 4.1394867177
|
||
2 0.2460768343 6.6960912820
|
||
3 0.3062410733 8.3332435058
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.869807194124959
|
||
@@ 2 2 -7.775853702287570
|
||
@@ 2 3 -7.715689463262391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
|
||
|
||
||T1||/||T2|| : 7.1368
|
||
|
||
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 | | 0.785571 |
|
||
| 2 1 | 2 1 | 2 | | 0.526459 |
|
||
| 2 1 | 3 1 | 3 | | 0.262868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198065
|
||
|
||
|
||
Printed all double excitations greater than 0.027753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
|
||
|
||
||T1||/||T2|| : 6.5725
|
||
|
||
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 | | -0.587397 |
|
||
| 2 1 | 2 1 | 2 | | 0.743803 |
|
||
| 2 1 | 3 1 | 3 | | 0.203643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197725
|
||
|
||
|
||
Printed all double excitations greater than 0.030084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0434 %
|
||
|
||
||T1||/||T2|| : 6.9237
|
||
|
||
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 | | -0.304546 |
|
||
| 2 1 | 3 1 | 3 | | 0.925259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
|
||
Printed all double excitations greater than 0.028590
|
||
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= 0.306241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152123 4.139487
|
||
2 0.246077 6.696091
|
||
3 0.306241 8.333244
|
||
|
||
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 -7.715689463262390
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
|
||
|
||
||T1||/||T2|| : 7.1368
|
||
|
||
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 | | 0.785571 |
|
||
| 2 1 | 2 1 | 2 | | 0.526459 |
|
||
| 2 1 | 3 1 | 3 | | 0.262868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198065
|
||
|
||
|
||
Printed all double excitations greater than 0.027753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
|
||
|
||
||T1||/||T2|| : 6.5725
|
||
|
||
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 | | -0.587397 |
|
||
| 2 1 | 2 1 | 2 | | 0.743803 |
|
||
| 2 1 | 3 1 | 3 | | 0.203643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197725
|
||
|
||
|
||
Printed all double excitations greater than 0.030084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0434 %
|
||
|
||
||T1||/||T2|| : 6.9237
|
||
|
||
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 | | -0.304546 |
|
||
| 2 1 | 3 1 | 3 | | 0.925259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 |
|
||
| 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 |
|
||
| 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 |
|
||
| 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 |
|
||
| 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
|
||
Printed all double excitations greater than 0.028590
|
||
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= 0.246077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152123 4.139487
|
||
2 0.246077 6.696091
|
||
|
||
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 -7.775853702287570
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
|
||
|
||
||T1||/||T2|| : 7.1368
|
||
|
||
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 | | 0.785571 |
|
||
| 2 1 | 2 1 | 2 | | 0.526459 |
|
||
| 2 1 | 3 1 | 3 | | 0.262868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198065
|
||
|
||
|
||
Printed all double excitations greater than 0.027753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
|
||
|
||
||T1||/||T2|| : 6.5725
|
||
|
||
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 | | -0.587397 |
|
||
| 2 1 | 2 1 | 2 | | 0.743803 |
|
||
| 2 1 | 3 1 | 3 | | 0.203643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
|
||
| 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197725
|
||
|
||
|
||
Printed all double excitations greater than 0.030084
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.152123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152123 4.139487
|
||
|
||
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 -7.869807194124959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
|
||
|
||
||T1||/||T2|| : 7.1368
|
||
|
||
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 | | 0.785571 |
|
||
| 2 1 | 2 1 | 2 | | 0.526459 |
|
||
| 2 1 | 3 1 | 3 | | 0.262868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
|
||
| 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
|
||
| 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
|
||
| 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
|
||
| 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
|
||
| 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198065
|
||
|
||
|
||
Printed all double excitations greater than 0.027753
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.327863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1643821262 4.4730651932
|
||
2 0.2509088172 6.8275762260
|
||
3 0.3278626234 8.9215958138
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.857548410339797
|
||
@@ 3 2 -7.771021719358020
|
||
@@ 3 3 -7.694067913123916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7521 %
|
||
|
||
Double Excitation Contribution : 10.2479 %
|
||
|
||
||T1||/||T2|| : 2.9594
|
||
|
||
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 | | 0.810007 |
|
||
| 3 1 | 2 1 | 2 | | 0.462509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6124 %
|
||
|
||
Double Excitation Contribution : 9.3876 %
|
||
|
||
||T1||/||T2|| : 3.1068
|
||
|
||
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 | | -0.492554 |
|
||
| 3 1 | 2 1 | 2 | | 0.790736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.190381
|
||
|
||
Printed all double excitations greater than 0.061278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5584 %
|
||
|
||
Double Excitation Contribution : 9.4416 %
|
||
|
||
||T1||/||T2|| : 3.0970
|
||
|
||
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 | | 0.934398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.190324
|
||
|
||
Printed all double excitations greater than 0.061454
|
||
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= 0.327863
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164382 4.473065
|
||
2 0.250909 6.827576
|
||
3 0.327863 8.921596
|
||
|
||
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 -7.694067913123916
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7521 %
|
||
|
||
Double Excitation Contribution : 10.2479 %
|
||
|
||
||T1||/||T2|| : 2.9594
|
||
|
||
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 | | 0.810007 |
|
||
| 3 1 | 2 1 | 2 | | 0.462509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6124 %
|
||
|
||
Double Excitation Contribution : 9.3876 %
|
||
|
||
||T1||/||T2|| : 3.1068
|
||
|
||
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 | | -0.492554 |
|
||
| 3 1 | 2 1 | 2 | | 0.790736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.190381
|
||
|
||
Printed all double excitations greater than 0.061278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.9216 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5584 %
|
||
|
||
Double Excitation Contribution : 9.4416 %
|
||
|
||
||T1||/||T2|| : 3.0970
|
||
|
||
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 | | 0.934398 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | 0.109319 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.137814 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.123884 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.099059 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | 0.145933 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9749
|
||
|
||
Printed all single excitations greater than 0.190324
|
||
|
||
Printed all double excitations greater than 0.061454
|
||
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= 0.250909
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164382 4.473065
|
||
2 0.250909 6.827576
|
||
|
||
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 -7.771021719358020
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7521 %
|
||
|
||
Double Excitation Contribution : 10.2479 %
|
||
|
||
||T1||/||T2|| : 2.9594
|
||
|
||
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 | | 0.810007 |
|
||
| 3 1 | 2 1 | 2 | | 0.462509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.8276 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.6124 %
|
||
|
||
Double Excitation Contribution : 9.3876 %
|
||
|
||
||T1||/||T2|| : 3.1068
|
||
|
||
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 | | -0.492554 |
|
||
| 3 1 | 2 1 | 2 | | 0.790736 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076417 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.073774 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.105534 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.115334 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.116171 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.069271 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.127488 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9686
|
||
|
||
Printed all single excitations greater than 0.190381
|
||
|
||
Printed all double excitations greater than 0.061278
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.164382
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.164382 4.473065
|
||
|
||
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 -7.857548410339798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4731 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7521 %
|
||
|
||
Double Excitation Contribution : 10.2479 %
|
||
|
||
||T1||/||T2|| : 2.9594
|
||
|
||
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 | | 0.810007 |
|
||
| 3 1 | 2 1 | 2 | | 0.462509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.109902 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.124008 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.114833 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.074516 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | 0.129426 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069823 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.071811 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.078636 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.077179 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9773
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064025
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.306241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1521233424 4.1394867177
|
||
2 0.2460768343 6.6960912820
|
||
3 0.3062410733 8.3332435058
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.869807194124959
|
||
@@ 3 2 -7.775853702287572
|
||
@@ 3 3 -7.715689463262391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
|
||
|
||
||T1||/||T2|| : 7.1368
|
||
|
||
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 | | 0.785571 |
|
||
| 3 1 | 2 1 | 2 | | 0.526459 |
|
||
| 3 1 | 3 1 | 3 | | 0.262868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198065
|
||
|
||
|
||
Printed all double excitations greater than 0.027753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
|
||
|
||
||T1||/||T2|| : 6.5725
|
||
|
||
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 | | -0.587397 |
|
||
| 3 1 | 2 1 | 2 | | 0.743803 |
|
||
| 3 1 | 3 1 | 3 | | 0.203643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197725
|
||
|
||
|
||
Printed all double excitations greater than 0.030084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0434 %
|
||
|
||
||T1||/||T2|| : 6.9237
|
||
|
||
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 | | -0.304546 |
|
||
| 3 1 | 3 1 | 3 | | 0.925259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
|
||
Printed all double excitations greater than 0.028590
|
||
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= 0.306241
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152123 4.139487
|
||
2 0.246077 6.696091
|
||
3 0.306241 8.333244
|
||
|
||
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 -7.715689463262391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
|
||
|
||
||T1||/||T2|| : 7.1368
|
||
|
||
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 | | 0.785571 |
|
||
| 3 1 | 2 1 | 2 | | 0.526459 |
|
||
| 3 1 | 3 1 | 3 | | 0.262868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198065
|
||
|
||
|
||
Printed all double excitations greater than 0.027753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
|
||
|
||
||T1||/||T2|| : 6.5725
|
||
|
||
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 | | -0.587397 |
|
||
| 3 1 | 2 1 | 2 | | 0.743803 |
|
||
| 3 1 | 3 1 | 3 | | 0.203643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197725
|
||
|
||
|
||
Printed all double excitations greater than 0.030084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.3332 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9566 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0434 %
|
||
|
||
||T1||/||T2|| : 6.9237
|
||
|
||
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 | | -0.304546 |
|
||
| 3 1 | 3 1 | 3 | | 0.925259 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.031289 |
|
||
| 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | -0.057824 |
|
||
| 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.060623 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.051511 |
|
||
| 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.030359 |
|
||
| 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | -0.060860 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.197946
|
||
|
||
|
||
Printed all double excitations greater than 0.028590
|
||
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= 0.246077
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152123 4.139487
|
||
2 0.246077 6.696091
|
||
|
||
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 -7.775853702287572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
|
||
|
||
||T1||/||T2|| : 7.1368
|
||
|
||
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 | | 0.785571 |
|
||
| 3 1 | 2 1 | 2 | | 0.526459 |
|
||
| 3 1 | 3 1 | 3 | | 0.262868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198065
|
||
|
||
|
||
Printed all double excitations greater than 0.027753
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7375 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2625 %
|
||
|
||
||T1||/||T2|| : 6.5725
|
||
|
||
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 | | -0.587397 |
|
||
| 3 1 | 2 1 | 2 | | 0.743803 |
|
||
| 3 1 | 3 1 | 3 | | 0.203643 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.038066 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046268 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.038237 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.048421 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.045559 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.052575 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.045877 |
|
||
| 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030895 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.054006 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9788
|
||
|
||
|
||
Printed all single excitations greater than 0.197725
|
||
|
||
|
||
Printed all double excitations greater than 0.030084
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.152123
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.152123 4.139487
|
||
|
||
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 -7.869807194124959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1395 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0745 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9255 %
|
||
|
||
||T1||/||T2|| : 7.1368
|
||
|
||
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 | | 0.785571 |
|
||
| 3 1 | 2 1 | 2 | | 0.526459 |
|
||
| 3 1 | 3 1 | 3 | | 0.262868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.046284 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.054109 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.048011 |
|
||
| 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.032874 |
|
||
| 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | -0.058139 |
|
||
| 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028882 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.032401 |
|
||
| 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.031959 |
|
||
| 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.036701 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.198065
|
||
|
||
|
||
Printed all double excitations greater than 0.027753
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.678014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3237623638 8.8100220733
|
||
2 0.5601855757 15.2434249283
|
||
3 0.6780143377 18.4497086427
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.698168172767755
|
||
@@ 4 2 -7.461744960872378
|
||
@@ 4 3 -7.343916198850597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2493 %
|
||
|
||
Double Excitation Contribution : 9.7507 %
|
||
|
||
||T1||/||T2|| : 3.0423
|
||
|
||
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 | | 0.946974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.189999
|
||
|
||
Printed all double excitations greater than 0.062452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0163 %
|
||
|
||
Double Excitation Contribution : 98.9837 %
|
||
|
||
||T1||/||T2|| : 0.1013
|
||
|
||
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 | | -0.022416 |
|
||
| 4 1 | 3 1 | 3 | | -0.097851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.424443 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371693 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303868 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371693 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.268209 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.236149 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.303869 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.236149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9136
|
||
|
||
Printed all single excitations greater than 0.020163
|
||
|
||
Printed all double excitations greater than 0.198981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6677 %
|
||
|
||
Double Excitation Contribution : 97.3323 %
|
||
|
||
||T1||/||T2|| : 0.1656
|
||
|
||
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 | | -0.048114 |
|
||
| 4 1 | 3 1 | 3 | | -0.155181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.527338 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.524236 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.315663 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.315660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8824
|
||
|
||
Printed all single excitations greater than 0.032666
|
||
|
||
Printed all double excitations greater than 0.197314
|
||
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= 0.678014
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323762 8.810022
|
||
2 0.560186 15.243425
|
||
3 0.678014 18.449709
|
||
|
||
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 -7.343916198850597
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2493 %
|
||
|
||
Double Excitation Contribution : 9.7507 %
|
||
|
||
||T1||/||T2|| : 3.0423
|
||
|
||
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 | | 0.946974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.189999
|
||
|
||
Printed all double excitations greater than 0.062452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0163 %
|
||
|
||
Double Excitation Contribution : 98.9837 %
|
||
|
||
||T1||/||T2|| : 0.1013
|
||
|
||
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 | | -0.022416 |
|
||
| 4 1 | 3 1 | 3 | | -0.097851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.424443 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371693 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303868 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371693 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.268209 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.236149 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.303869 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.236149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9136
|
||
|
||
Printed all single excitations greater than 0.020163
|
||
|
||
Printed all double excitations greater than 0.198981
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6677 %
|
||
|
||
Double Excitation Contribution : 97.3323 %
|
||
|
||
||T1||/||T2|| : 0.1656
|
||
|
||
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 | | -0.048114 |
|
||
| 4 1 | 3 1 | 3 | | -0.155181 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.527338 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.524236 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.315663 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.315660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8824
|
||
|
||
Printed all single excitations greater than 0.032666
|
||
|
||
Printed all double excitations greater than 0.197314
|
||
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= 0.560186
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323762 8.810022
|
||
2 0.560186 15.243425
|
||
|
||
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 -7.461744960872379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2493 %
|
||
|
||
Double Excitation Contribution : 9.7507 %
|
||
|
||
||T1||/||T2|| : 3.0423
|
||
|
||
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 | | 0.946974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.189999
|
||
|
||
Printed all double excitations greater than 0.062452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.2434 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.0163 %
|
||
|
||
Double Excitation Contribution : 98.9837 %
|
||
|
||
||T1||/||T2|| : 0.1013
|
||
|
||
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 | | -0.022416 |
|
||
| 4 1 | 3 1 | 3 | | -0.097851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.424443 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.371693 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.303868 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.371693 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.268209 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.236149 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.303869 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.236149 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9136
|
||
|
||
Printed all single excitations greater than 0.020163
|
||
|
||
Printed all double excitations greater than 0.198981
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.323762
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323762 8.810022
|
||
|
||
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 -7.698168172767754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8100 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.2493 %
|
||
|
||
Double Excitation Contribution : 9.7507 %
|
||
|
||
||T1||/||T2|| : 3.0423
|
||
|
||
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 | | 0.946974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | 0.121829 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.138931 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.129401 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.084209 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | 0.147394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.189999
|
||
|
||
Printed all double excitations greater than 0.062452
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.659104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3236474772 8.8068958512
|
||
2 0.5534667866 15.0605973778
|
||
3 0.6591038884 17.9351291419
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.698283059319931
|
||
@@ 4 2 -7.468463749932008
|
||
@@ 4 3 -7.362826648124188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3686 %
|
||
|
||
||T1||/||T2|| : 6.4202
|
||
|
||
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 | | 0.984612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.197617
|
||
|
||
|
||
Printed all double excitations greater than 0.030781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0606 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 | -0.428761 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376312 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318328 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376312 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.279486 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.253376 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.318328 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.253376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
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 : 17.9351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.5129 %
|
||
|
||
||T1||/||T2|| : 0.0700
|
||
|
||
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 | | -0.014099 |
|
||
| 4 1 | 2 1 | 2 | | 0.048580 |
|
||
| 4 1 | 3 1 | 3 | | 0.048078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.521059 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.372673 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.206522 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.521059 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.372673 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.206522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.013959
|
||
|
||
|
||
Printed all double excitations greater than 0.199512
|
||
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= 0.659104
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323647 8.806896
|
||
2 0.553467 15.060597
|
||
3 0.659104 17.935129
|
||
|
||
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 -7.362826648124189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3686 %
|
||
|
||
||T1||/||T2|| : 6.4202
|
||
|
||
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 | | 0.984612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.197617
|
||
|
||
|
||
Printed all double excitations greater than 0.030781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0606 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 | -0.428761 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376312 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318328 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376312 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.279486 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.253376 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.318328 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.253376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
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 : 17.9351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.4871 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.5129 %
|
||
|
||
||T1||/||T2|| : 0.0700
|
||
|
||
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 | | -0.014099 |
|
||
| 4 1 | 2 1 | 2 | | 0.048580 |
|
||
| 4 1 | 3 1 | 3 | | 0.048078 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.521059 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.372673 |
|
||
| 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.206522 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.521059 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.372673 |
|
||
| 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.206522 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9544
|
||
|
||
|
||
Printed all single excitations greater than 0.013959
|
||
|
||
|
||
Printed all double excitations greater than 0.199512
|
||
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= 0.553467
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323647 8.806896
|
||
2 0.553467 15.060597
|
||
|
||
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 -7.468463749932008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3686 %
|
||
|
||
||T1||/||T2|| : 6.4202
|
||
|
||
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 | | 0.984612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.197617
|
||
|
||
|
||
Printed all double excitations greater than 0.030781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.0606 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 | -0.428761 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.376312 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.318328 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.376312 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.279486 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | -0.253376 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.318328 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.253376 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9361
|
||
|
||
|
||
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= 0.323647
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.323647 8.806896
|
||
|
||
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 -7.698283059319931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 8.8069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6314 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3686 %
|
||
|
||
||T1||/||T2|| : 6.4202
|
||
|
||
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 | | 0.984612 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.062370 |
|
||
| 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.071361 |
|
||
| 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.065617 |
|
||
| 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.043423 |
|
||
| 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | -0.076454 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9952
|
||
|
||
|
||
Printed all single excitations greater than 0.197617
|
||
|
||
|
||
Printed all double excitations greater than 0.030781
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.9859702029
|
||
Total MP2 energy: -8.0134222321
|
||
Total CC2 energy: -8.0135423785
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1372287 | 3.73418 | 30118.218 | 95.64 |
|
||
| ^1A1 | 2 | 0.2363052 | 6.43019 | 51863.004 | 96.40 |
|
||
| ^1A1 | 3 | 0.2524946 | 6.87073 | 55416.160 | 95.65 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1172398 | 3.19026 | 25731.161 | 99.48 |
|
||
| ^3A1 | 2 | 0.2103141 | 5.72294 | 46158.606 | 99.30 |
|
||
| ^3A1 | 3 | 0.2480870 | 6.75079 | 54448.793 | 99.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1731394 | 4.71136 | 37999.711 | 95.05 |
|
||
| ^1B1 | 2 | 0.2578690 | 7.01697 | 56595.713 | 95.37 |
|
||
| ^1B1 | 3 | 0.3369960 | 9.17013 | 73962.063 | 96.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1582256 | 4.30554 | 34726.497 | 99.37 |
|
||
| ^3B1 | 2 | 0.2518492 | 6.85316 | 55274.500 | 98.98 |
|
||
| ^3B1 | 3 | 0.3124017 | 8.50088 | 68564.257 | 99.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1731394 | 4.71136 | 37999.711 | 95.05 |
|
||
| ^1B2 | 2 | 0.2578690 | 7.01697 | 56595.713 | 95.37 |
|
||
| ^1B2 | 3 | 0.3369960 | 9.17013 | 73962.063 | 96.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1582256 | 4.30554 | 34726.497 | 99.37 |
|
||
| ^3B2 | 2 | 0.2518492 | 6.85316 | 55274.500 | 98.98 |
|
||
| ^3B2 | 3 | 0.3124017 | 8.50088 | 68564.257 | 99.23 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3317579 | 9.02759 | 72812.448 | 95.21 |
|
||
| ^1A2 | 2 | 0.6593779 | 17.94258 | 144716.713 | 0.08 |
|
||
| ^1A2 | 3 | 0.7448004 | 20.26705 | 163464.797 | 3.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3326882 | 9.05291 | 73016.620 | 99.16 |
|
||
| ^3A2 | 2 | 0.6590825 | 17.93455 | 144651.886 | 0.00 |
|
||
| ^3A2 | 3 | 0.7452983 | 20.28060 | 163574.060 | 2.35 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8763136791
|
||
2 ^1A1 -7.7772371413
|
||
3 ^1A1 -7.7610477707
|
||
1 ^3A1 -7.8963025809
|
||
2 ^3A1 -7.8032282928
|
||
3 ^3A1 -7.7654554210
|
||
1 ^1B1 -7.8404029552
|
||
2 ^1B1 -7.7556733352
|
||
3 ^1B1 -7.6765464191
|
||
1 ^3B1 -7.8553168142
|
||
2 ^3B1 -7.7616932236
|
||
3 ^3B1 -7.7011406351
|
||
1 ^1B2 -7.8404029552
|
||
2 ^1B2 -7.7556733352
|
||
3 ^1B2 -7.6765464191
|
||
1 ^3B2 -7.8553168142
|
||
2 ^3B2 -7.7616932236
|
||
3 ^3B2 -7.7011406351
|
||
1 ^1A2 -7.6817844525
|
||
2 ^1A2 -7.3541645115
|
||
3 ^1A2 -7.2687419561
|
||
1 ^3A2 -7.6808541744
|
||
2 ^3A2 -7.3544598848
|
||
3 ^3A2 -7.2682441144
|
||
|
||
|
||
Total SCF energy: -7.9859702029
|
||
Total RSTAR energy: -8.0135423785
|
||
Total CCSD energy: -8.0219305282
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1282427 | 3.48966 | 28146.020 | 90.09 |
|
||
| ^1A1 | 2 | 0.2282474 | 6.21093 | 50094.510 | 91.46 |
|
||
| ^1A1 | 3 | 0.2463699 | 6.70407 | 54071.946 | 91.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1142612 | 3.10921 | 25077.437 | 98.65 |
|
||
| ^3A1 | 2 | 0.2071742 | 5.63750 | 45469.471 | 98.36 |
|
||
| ^3A1 | 3 | 0.2427343 | 6.60514 | 53274.026 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1643821 | 4.47307 | 36077.705 | 89.75 |
|
||
| ^1B1 | 2 | 0.2509088 | 6.82758 | 55068.119 | 90.61 |
|
||
| ^1B1 | 3 | 0.3278626 | 8.92160 | 71957.527 | 90.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1521233 | 4.13949 | 33387.212 | 98.07 |
|
||
| ^3B1 | 2 | 0.2460768 | 6.69609 | 54007.620 | 97.74 |
|
||
| ^3B1 | 3 | 0.3062411 | 8.33324 | 67212.144 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1643821 | 4.47307 | 36077.705 | 89.75 |
|
||
| ^1B2 | 2 | 0.2509088 | 6.82758 | 55068.119 | 90.61 |
|
||
| ^1B2 | 3 | 0.3278626 | 8.92160 | 71957.527 | 90.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1521233 | 4.13949 | 33387.212 | 98.07 |
|
||
| ^3B2 | 2 | 0.2460768 | 6.69609 | 54007.620 | 97.74 |
|
||
| ^3B2 | 3 | 0.3062411 | 8.33324 | 67212.144 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3237624 | 8.81002 | 71057.624 | 90.25 |
|
||
| ^1A2 | 2 | 0.5601856 | 15.24342 | 122946.520 | 1.02 |
|
||
| ^1A2 | 3 | 0.6780143 | 18.44971 | 148806.944 | 2.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3236475 | 8.80690 | 71032.408 | 97.63 |
|
||
| ^3A2 | 2 | 0.5534668 | 15.06060 | 121471.916 | 0.00 |
|
||
| ^3A2 | 3 | 0.6591039 | 17.93513 | 144656.580 | 0.49 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8936878224
|
||
2 ^1A1 -7.7936831449
|
||
3 ^1A1 -7.7755606103
|
||
1 ^3A1 -7.9076693190
|
||
2 ^3A1 -7.8147563738
|
||
3 ^3A1 -7.7791962033
|
||
1 ^1B1 -7.8575484068
|
||
2 ^1B1 -7.7710217155
|
||
3 ^1B1 -7.6940679083
|
||
1 ^3B1 -7.8698071940
|
||
2 ^3B1 -7.7758537020
|
||
3 ^3B1 -7.7156894656
|
||
1 ^1B2 -7.8575484068
|
||
2 ^1B2 -7.7710217155
|
||
3 ^1B2 -7.6940679083
|
||
1 ^3B2 -7.8698071940
|
||
2 ^3B2 -7.7758537020
|
||
3 ^3B2 -7.7156894656
|
||
1 ^1A2 -7.6981681689
|
||
2 ^1A2 -7.4617449608
|
||
3 ^1A2 -7.3439161987
|
||
1 ^3A2 -7.6982830603
|
||
2 ^3A2 -7.4684637499
|
||
3 ^3A2 -7.3628266482
|
||
|
||
|
||
Total SCF energy: -7.9859702029
|
||
Total RSTAR energy: -8.0219305282
|
||
Total CC3 energy: -8.0219305365
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1282427 | 3.48966 | 28146.025 | 90.09 |
|
||
| ^1A1 | 2 | 0.2282474 | 6.21093 | 50094.510 | 91.46 |
|
||
| ^1A1 | 3 | 0.2463699 | 6.70407 | 54071.948 | 91.33 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1142612 | 3.10921 | 25077.435 | 98.65 |
|
||
| ^3A1 | 2 | 0.2071742 | 5.63750 | 45469.474 | 98.36 |
|
||
| ^3A1 | 3 | 0.2427343 | 6.60514 | 53274.028 | 97.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1643821 | 4.47307 | 36077.706 | 89.75 |
|
||
| ^1B1 | 2 | 0.2509088 | 6.82758 | 55068.120 | 90.61 |
|
||
| ^1B1 | 3 | 0.3278626 | 8.92160 | 71957.528 | 90.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1521233 | 4.13949 | 33387.214 | 98.07 |
|
||
| ^3B1 | 2 | 0.2460768 | 6.69609 | 54007.622 | 97.74 |
|
||
| ^3B1 | 3 | 0.3062411 | 8.33324 | 67212.146 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1643821 | 4.47307 | 36077.706 | 89.75 |
|
||
| ^1B2 | 2 | 0.2509088 | 6.82758 | 55068.120 | 90.61 |
|
||
| ^1B2 | 3 | 0.3278626 | 8.92160 | 71957.528 | 90.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1521233 | 4.13949 | 33387.214 | 98.07 |
|
||
| ^3B2 | 2 | 0.2460768 | 6.69609 | 54007.622 | 97.74 |
|
||
| ^3B2 | 3 | 0.3062411 | 8.33324 | 67212.146 | 97.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3237624 | 8.81002 | 71057.625 | 90.25 |
|
||
| ^1A2 | 2 | 0.5601856 | 15.24342 | 122946.522 | 1.02 |
|
||
| ^1A2 | 3 | 0.6780143 | 18.44971 | 148806.945 | 2.67 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.3236475 | 8.80690 | 71032.410 | 97.63 |
|
||
| ^3A2 | 2 | 0.5534668 | 15.06060 | 121471.918 | 0.00 |
|
||
| ^3A2 | 3 | 0.6591039 | 17.93513 | 144656.582 | 0.49 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.8936878111
|
||
2 ^1A1 -7.7936831530
|
||
3 ^1A1 -7.7755606135
|
||
1 ^3A1 -7.9076693331
|
||
2 ^3A1 -7.8147563659
|
||
3 ^3A1 -7.7791962038
|
||
1 ^1B1 -7.8575484103
|
||
2 ^1B1 -7.7710217194
|
||
3 ^1B1 -7.6940679131
|
||
1 ^3B1 -7.8698071941
|
||
2 ^3B1 -7.7758537023
|
||
3 ^3B1 -7.7156894633
|
||
1 ^1B2 -7.8575484103
|
||
2 ^1B2 -7.7710217194
|
||
3 ^1B2 -7.6940679131
|
||
1 ^3B2 -7.8698071941
|
||
2 ^3B2 -7.7758537023
|
||
3 ^3B2 -7.7156894633
|
||
1 ^1A2 -7.6981681728
|
||
2 ^1A2 -7.4617449609
|
||
3 ^1A2 -7.3439161989
|
||
1 ^3A2 -7.6982830593
|
||
2 ^3A2 -7.4684637499
|
||
3 ^3A2 -7.3628266481
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 279.613 44.105
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:49 2019
|
||
Host name : nazare066.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 4 minutes 40 seconds
|
||
Total wall time used in DALTON: 44.23 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:26:49 2019
|
||
Host name : nazare066.cluster
|