8167 lines
336 KiB
Plaintext
8167 lines
336 KiB
Plaintext
|
||
|
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************************************************************************
|
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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|
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
|
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|
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----------------------------------------------------------------------------
|
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|
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NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
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||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
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)
|
||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
||
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)
|
||
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)
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||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
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||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
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)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
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||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
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||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
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||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
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)
|
||
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)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
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)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
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||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
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)
|
||
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)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:18 2019
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||
Host name : nazare064.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
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||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3
|
||
3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVDZ
|
||
CO/Scan
|
||
Dalton Run w/o symmetry
|
||
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
|
||
H 0.00000000 0.0000000000 1.600
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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 ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 3.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
||
--------------------
|
||
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-pVDZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: C(oo,v)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.20096637 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.39903363 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-pVDZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
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 -0.2009663714
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3990336286
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 0.846684 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.846684
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.631736 0.000000 1.000000 0.000000
|
||
IC 0.631736 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 799984.68 MHz ( 26.684616 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.875000000000 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
|
||
|
||
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
au Debye C m (/(10**-30)
|
||
|
||
z 0.79613451 2.02357196 6.74990951
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 seconds
|
||
Total wall time used in HERMIT: 0.01 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
|
||
-2.546277 -0.531719 -0.157485 -0.068519
|
||
|
||
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 17:19:18 2019
|
||
Host name : nazare064.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 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -7.74237452517 6.15D-01 -7.74D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.878039
|
||
@ MULPOP Li 0.55; H -0.55;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.77352290468 1.60D-01 -3.11D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.908746
|
||
@ MULPOP Li -0.28; H 0.28;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.77801882456 4.92D-02 -4.50D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.914722
|
||
@ MULPOP Li -0.47; H 0.47;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.77907377677 1.78D-02 -1.05D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.916034
|
||
@ MULPOP Li -0.49; H 0.49;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.77928562362 4.07D-03 -2.12D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.916405
|
||
@ MULPOP Li -0.49; H 0.49;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.77929841375 5.50D-04 -1.28D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.916441
|
||
@ MULPOP Li -0.49; H 0.49;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.77929859821 4.72D-05 -1.84D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.916460
|
||
@ MULPOP Li -0.49; H 0.49;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.77929859903 5.81D-06 -8.22D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.916461
|
||
@ MULPOP Li -0.49; H 0.49;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.77929859904 7.77D-07 -8.91D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.779298599041 7.77D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.47788938 -0.31691013 0.00701687 0.09158384 0.14483836
|
||
0.34465572 0.37624267 0.66026575 0.88192527 1.58647734
|
||
2.82336630
|
||
|
||
2 B1 0.04608572 0.18069071 0.37245453 1.73676613
|
||
|
||
3 B2 0.04608572 0.18069071 0.37245453 1.73676613
|
||
|
||
4 A2 0.37624267
|
||
|
||
E(LUMO) : 0.00701687 au (symmetry 1)
|
||
- E(HOMO) : -0.31691013 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32392700 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.019 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.779298599041
|
||
@ Nuclear repulsion: 1.875000000000
|
||
@ Electronic energy: -9.654298599041
|
||
|
||
@ Final gradient norm: 0.000000776998
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:18 2019
|
||
Host name : nazare064.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 0.9861 -0.0060 -0.0371 0.0629 -0.0890 0.0058 0.0000
|
||
2 Li :s -0.0131 0.7228 0.0459 0.1961 -0.6130 -0.0404 0.0000
|
||
3 Li :s -0.0027 -0.0254 0.8970 -0.7431 1.4522 -0.2718 -0.0000
|
||
4 Li :pz -0.0037 0.5401 -0.1529 0.5228 0.9348 0.1752 0.0000
|
||
5 Li :pz 0.0033 -0.0800 -0.5013 -1.0745 -0.3979 -0.1599 -0.0000
|
||
6 Li :dxx 0.0037 -0.0358 -0.0435 -0.0033 -0.1644 0.3626 -0.5000
|
||
7 Li :dyy 0.0037 -0.0358 -0.0435 -0.0033 -0.1644 0.3626 0.5000
|
||
8 Li :dzz 0.0038 0.0298 0.0009 0.0414 -0.1672 -0.4722 0.0000
|
||
9 H :s 0.0623 0.8746 -0.1748 0.1899 -0.1055 -0.2165 0.0000
|
||
10 H :s -0.0409 -0.6367 -0.0682 0.0227 -0.4195 0.3042 -0.0000
|
||
11 H :pz -0.0059 -0.0318 0.0180 -0.0186 0.0520 0.0256 0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s -0.2912 0.2582 -2.7803 5.2790
|
||
2 Li :s -2.0771 1.3236 -7.5632 11.8838
|
||
3 Li :s -0.5929 0.2222 0.9407 -1.2870
|
||
4 Li :pz 0.6258 -0.0010 -2.7565 3.8951
|
||
5 Li :pz -0.2579 -0.2758 0.4278 -0.5916
|
||
6 Li :dxx 0.6717 -0.6708 1.0346 -1.5851
|
||
7 Li :dyy 0.6717 -0.6708 1.0346 -1.5851
|
||
8 Li :dzz 0.9495 -0.5830 0.1514 -0.7140
|
||
9 H :s -0.9847 -2.3708 0.4457 -0.3754
|
||
10 H :s 0.4995 3.1356 4.5818 -7.2503
|
||
11 H :pz -0.0241 0.1539 0.8969 0.8039
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0569 1.2769 0.1245 -0.4556
|
||
2 Li :px 0.9608 -0.8535 -0.0327 0.1948
|
||
3 Li :dxz -0.0534 -0.0887 0.9999 -0.3275
|
||
4 H :px 0.0154 -0.0018 -0.0169 1.1185
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0569 1.2769 0.1245 -0.4556
|
||
2 Li :py 0.9608 -0.8535 -0.0327 0.1948
|
||
3 Li :dyz -0.0534 -0.0887 0.9999 -0.3275
|
||
4 H :py 0.0154 -0.0018 -0.0169 1.1185
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:18 2019
|
||
Host name : nazare064.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.8119629301700613
|
||
Iter. 1: Coupled cluster CC2 energy : -7.8119616414408002
|
||
Iter. 2: Coupled cluster CC2 energy : -7.8120662562430612
|
||
Iter. 3: Coupled cluster CC2 energy : -7.8120731461323949
|
||
Iter. 4: Coupled cluster CC2 energy : -7.8120692773764908
|
||
Iter. 5: Coupled cluster CC2 energy : -7.8120698250952483
|
||
Iter. 6: Coupled cluster CC2 energy : -7.8120698762644638
|
||
Iter. 7: Coupled cluster CC2 energy : -7.8120698342864454
|
||
Iter. 8: Coupled cluster CC2 energy : -7.8120698341096002
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.812069834110
|
||
Final 2-norm of the CC vector function: 5.82275959D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.7792985990
|
||
|
||
Total MP2 energy: -7.8119629302
|
||
|
||
Total CC2 energy: -7.8120698341
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1357441883 3.6937872609
|
||
2 0.2484293935 6.7601076755
|
||
3 0.2744254074 7.4674951983
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.676325645854115
|
||
@@ 1 2 -7.563640440612005
|
||
@@ 1 3 -7.537644426688378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.6938 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8258 %
|
||
|
||
Double Excitation Contribution : 3.1742 %
|
||
|
||
||T1||/||T2|| : 5.5230
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.908247 |
|
||
| 1 1 | 3 2 | 12 | | -0.335491 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.073164 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.099473 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.075908 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.058266 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.045427 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
Printed all single excitations greater than 0.196800
|
||
|
||
Printed all double excitations greater than 0.035633
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7601 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8850 %
|
||
|
||
Double Excitation Contribution : 3.1150 %
|
||
|
||
||T1||/||T2|| : 5.5770
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.966176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.048540 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.113625 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | -0.036331 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.054325 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.072979 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.050958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
Printed all single excitations greater than 0.196860
|
||
|
||
Printed all double excitations greater than 0.035299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4675 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1683 %
|
||
|
||
Double Excitation Contribution : 3.8317 %
|
||
|
||
||T1||/||T2|| : 5.0098
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.348441 |
|
||
| 1 1 | 3 2 | 12 | | 0.907210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.043124 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.050151 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.083563 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.096393 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.076073 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.061100 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.053909 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
Printed all single excitations greater than 0.196131
|
||
|
||
Printed all double excitations greater than 0.039150
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
Start vector guessed from diagonal
|
||
... selected element no. 11
|
||
Start vector guessed from diagonal
|
||
... selected element no. 12
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1158630004 3.1527926209
|
||
2 0.2186455337 5.9496476245
|
||
3 0.2735964375 7.4449377802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.696206833661819
|
||
@@ 1 2 -7.593424300366362
|
||
@@ 1 3 -7.538473396576284
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5207 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 0.4737 %
|
||
|
||
||T1||/||T2|| : 14.4103
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.868995 |
|
||
| 1 1 | 2 2 | 11 | | -0.352862 |
|
||
| 1 1 | 3 2 | 12 | | -0.294161 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.032399 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.034085 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.028606 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.024788 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199520
|
||
|
||
|
||
Printed all double excitations greater than 0.013846
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.9496 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3241 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 0.6725 %
|
||
|
||
||T1||/||T2|| : 12.1223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.296023 |
|
||
| 1 1 | 2 2 | 11 | | 0.897588 |
|
||
| 1 1 | 3 2 | 12 | | -0.259758 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051710 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.026565 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.037881 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.028152 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.199323
|
||
|
||
|
||
Printed all double excitations greater than 0.016443
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.4449 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0994 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0054 % / 0.8952 %
|
||
|
||
||T1||/||T2|| : 10.4900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.369803 |
|
||
| 1 1 | 3 2 | 12 | | 0.908348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.038238 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.030878 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.019920 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.046166 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.037178 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.032320 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.024867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199097
|
||
|
||
|
||
Printed all double excitations greater than 0.018980
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1807591646 4.9187070772
|
||
2 0.2834688382 7.7135794669
|
||
3 0.4545009894 12.3676010455
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.631310669518302
|
||
@@ 2 2 -7.528600995943570
|
||
@@ 2 3 -7.357568844740102
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8244 %
|
||
|
||
Double Excitation Contribution : 4.1756 %
|
||
|
||
||T1||/||T2|| : 4.7905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.883343 |
|
||
| 2 1 | 2 2 | 6 | | 0.420483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085638 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.107077 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080058 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069900 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.053547 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.195780
|
||
|
||
Printed all double excitations greater than 0.040869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3803 %
|
||
|
||
Double Excitation Contribution : 3.6197 %
|
||
|
||
||T1||/||T2|| : 5.1601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.416664 |
|
||
| 2 1 | 2 2 | 6 | | 0.888799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.044895 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.072381 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.043974 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066493 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.076034 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.080217 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.050117 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.054131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
Printed all single excitations greater than 0.196347
|
||
|
||
Printed all double excitations greater than 0.038051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0234 %
|
||
|
||
Double Excitation Contribution : 2.9766 %
|
||
|
||
||T1||/||T2|| : 5.7092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.984522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051229 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084142 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.063031 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.079896 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.063837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
Printed all single excitations greater than 0.197001
|
||
|
||
Printed all double excitations greater than 0.034506
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1529728568 4.1626031801
|
||
2 0.2671238907 7.2688108204
|
||
3 0.4115271345 11.1982229685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.659096977309031
|
||
@@ 2 2 -7.544945943449972
|
||
@@ 2 3 -7.400542699653069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0036 % / 0.4794 %
|
||
|
||
||T1||/||T2|| : 14.3533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.786991 |
|
||
| 2 1 | 2 2 | 6 | | 0.583794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023483 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.036008 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.025398 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027667 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199516
|
||
|
||
|
||
Printed all double excitations greater than 0.013900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 0.8641 %
|
||
|
||
||T1||/||T2|| : 10.6876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.601062 |
|
||
| 2 1 | 2 2 | 6 | | 0.778232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030024 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042543 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028162 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.029885 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021596 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025921 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.035615 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024023 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.199130
|
||
|
||
|
||
Printed all double excitations greater than 0.018632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 0.5604 %
|
||
|
||
||T1||/||T2|| : 13.2689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | 0.226361 |
|
||
| 2 1 | 3 2 | 7 | | -0.968523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.016417 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.016530 |
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.030873 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.036726 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030150 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.025660 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.022198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015030
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1807591646 4.9187070772
|
||
2 0.2834688382 7.7135794669
|
||
3 0.4545009894 12.3676010455
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.631310669518303
|
||
@@ 3 2 -7.528600995943572
|
||
@@ 3 3 -7.357568844740100
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8244 %
|
||
|
||
Double Excitation Contribution : 4.1756 %
|
||
|
||
||T1||/||T2|| : 4.7905
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.883343 |
|
||
| 3 1 | 2 2 | 6 | | 0.420483 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.085638 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.107077 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.080058 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.069900 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.053547 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.045674 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
Printed all single excitations greater than 0.195780
|
||
|
||
Printed all double excitations greater than 0.040869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3803 %
|
||
|
||
Double Excitation Contribution : 3.6197 %
|
||
|
||
||T1||/||T2|| : 5.1601
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.416664 |
|
||
| 3 1 | 2 2 | 6 | | 0.888799 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | 0.044895 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.072381 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.043974 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066493 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.076034 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.080217 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.050117 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.054131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9974
|
||
|
||
Printed all single excitations greater than 0.196347
|
||
|
||
Printed all double excitations greater than 0.038051
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.3676 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0234 %
|
||
|
||
Double Excitation Contribution : 2.9766 %
|
||
|
||
||T1||/||T2|| : 5.7092
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.984522 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.051229 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.084142 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.063031 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.079896 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.063837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9967
|
||
|
||
Printed all single excitations greater than 0.197001
|
||
|
||
Printed all double excitations greater than 0.034506
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
Start vector guessed from diagonal
|
||
... selected element no.250
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1529728568 4.1626031801
|
||
2 0.2671238907 7.2688108204
|
||
3 0.4115271345 11.1982229685
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.659096977309030
|
||
@@ 3 2 -7.544945943449973
|
||
@@ 3 3 -7.400542699653069
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1626 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5169 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0036 % / 0.4794 %
|
||
|
||
||T1||/||T2|| : 14.3533
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.786991 |
|
||
| 3 1 | 2 2 | 6 | | 0.583794 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.023483 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.036008 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.025398 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.027667 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.021751 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.199516
|
||
|
||
|
||
Printed all double excitations greater than 0.013900
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2688 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1321 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 0.8641 %
|
||
|
||
||T1||/||T2|| : 10.6876
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.601062 |
|
||
| 3 1 | 2 2 | 6 | | 0.778232 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.030024 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.042543 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.028162 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.029885 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.021596 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.025921 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.035615 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.024023 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.023867 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.199130
|
||
|
||
|
||
Printed all double excitations greater than 0.018632
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1982 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4352 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0044 % / 0.5604 %
|
||
|
||
||T1||/||T2|| : 13.2689
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | 0.226361 |
|
||
| 3 1 | 3 2 | 7 | | -0.968523 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.016417 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.016530 |
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.030873 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.036726 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.030150 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.025660 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.022198 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015030
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 39
|
||
Start vector guessed from diagonal
|
||
... selected element no. 47
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4365895234 11.8802052629
|
||
2 0.7265965192 19.7716970486
|
||
3 0.8605966767 23.4180268205
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.375480310724976
|
||
@@ 4 2 -7.085473314946809
|
||
@@ 4 3 -6.951473157374354
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8802 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5697 %
|
||
|
||
Double Excitation Contribution : 4.4303 %
|
||
|
||
||T1||/||T2|| : 4.6445
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.977593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.046853 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.045982 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.045982 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.061081 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.076291 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.091237 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.091007 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.066377 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.055514 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
Printed all single excitations greater than 0.195519
|
||
|
||
Printed all double excitations greater than 0.042097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7717 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1897 %
|
||
|
||
Double Excitation Contribution : 99.8103 %
|
||
|
||
||T1||/||T2|| : 0.0436
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.043559 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | 0.998903 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.008712
|
||
|
||
Printed all double excitations greater than 0.199810
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.4180 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 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 | 2 1 2 2 | 6 5 | 38 | -0.707098 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.707115 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no.139
|
||
Start vector guessed from diagonal
|
||
... selected element no.147
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4331029575 11.7853309781
|
||
2 0.7259916876 19.7552387435
|
||
3 0.8605992715 23.4180974287
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.378966876643894
|
||
@@ 4 2 -7.086078146545502
|
||
@@ 4 3 -6.951470562568558
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7853 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4390 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 0.5571 %
|
||
|
||
||T1||/||T2|| : 13.3141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.997188 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.029073 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.040331 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.033259 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.030257 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.026983 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.199438
|
||
|
||
|
||
Printed all double excitations greater than 0.014980
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.7552 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 2 2 | 5 5 | (-) 37 | 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 : 23.4181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0025 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9975 %
|
||
|
||
||T1||/||T2|| : 0.0050
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.005002 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.999987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.8120698341096002
|
||
Iter. 1: Coupled cluster CCSD energy : -7.8196155225309862
|
||
Iter. 2: Coupled cluster CCSD energy : -7.8227893901738108
|
||
Iter. 3: Coupled cluster CCSD energy : -7.8228928862007185
|
||
Iter. 4: Coupled cluster CCSD energy : -7.8229411673844211
|
||
Iter. 5: Coupled cluster CCSD energy : -7.8229426365630790
|
||
Iter. 6: Coupled cluster CCSD energy : -7.8229429699932549
|
||
Iter. 7: Coupled cluster CCSD energy : -7.8229452207830548
|
||
Iter. 8: Coupled cluster CCSD energy : -7.8229454086604866
|
||
Iter. 9: Coupled cluster CCSD energy : -7.8229453101080466
|
||
Iter. 10: Coupled cluster CCSD energy : -7.8229452408154510
|
||
Iter. 11: Coupled cluster CCSD energy : -7.8229452300050104
|
||
Iter. 12: Coupled cluster CCSD energy : -7.8229452347708932
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.822945234771
|
||
Final 2-norm of the CC vector function: 2.14103936D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.7792985990
|
||
|
||
Total RSTAR energy: -7.8120698341
|
||
|
||
Total CCSD energy: -7.8229452348
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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 0.1279346546 3.4812790408
|
||
2 0.2387890167 6.4977796786
|
||
3 0.2686101503 7.3092540019
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.695010580146354
|
||
@@ 1 2 -7.584156218069398
|
||
@@ 1 3 -7.554335084492978
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4813 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.7612 %
|
||
|
||
Double Excitation Contribution : 8.2388 %
|
||
|
||
||T1||/||T2|| : 3.3373
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.882632 |
|
||
| 1 1 | 3 2 | 12 | | -0.325929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.103132 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.159064 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.117258 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097385 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.098746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9768
|
||
|
||
Printed all single excitations greater than 0.191584
|
||
|
||
Printed all double excitations greater than 0.057407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4978 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0887 %
|
||
|
||
Double Excitation Contribution : 7.9113 %
|
||
|
||
||T1||/||T2|| : 3.4118
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.934476 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.089692 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.161756 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094095 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.128067 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111098 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9721
|
||
|
||
Printed all single excitations greater than 0.191926
|
||
|
||
Printed all double excitations greater than 0.056254
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3093 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9603 %
|
||
|
||
Double Excitation Contribution : 8.0397 %
|
||
|
||
||T1||/||T2|| : 3.3820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.346963 |
|
||
| 1 1 | 3 2 | 12 | | 0.879442 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.100076 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.064319 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.140949 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.112181 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102630 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101192 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9804
|
||
|
||
Printed all single excitations greater than 0.191792
|
||
|
||
Printed all double excitations greater than 0.056709
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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 0.1145446902 3.1169195731
|
||
2 0.2147708008 5.8442107788
|
||
3 0.2674815229 7.2785424897
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.708400544613594
|
||
@@ 1 2 -7.608174433929791
|
||
@@ 1 3 -7.555463711835391
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1169 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0063 % / 1.1750 %
|
||
|
||
||T1||/||T2|| : 9.1459
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.876262 |
|
||
| 1 1 | 2 2 | 11 | | -0.324528 |
|
||
| 1 1 | 3 2 | 12 | | -0.300837 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.050986 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.047921 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.048912 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198815
|
||
|
||
|
||
Printed all double excitations greater than 0.021738
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8442 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3098 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0028 % / 1.6874 %
|
||
|
||
||T1||/||T2|| : 7.6265
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.248258 |
|
||
| 1 1 | 2 2 | 11 | | 0.909714 |
|
||
| 1 1 | 3 2 | 12 | | -0.252720 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076039 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044207 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055002 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052194 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9831
|
||
|
||
|
||
Printed all single excitations greater than 0.198303
|
||
|
||
|
||
Printed all double excitations greater than 0.026002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2785 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8448 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0053 % / 2.1500 %
|
||
|
||
||T1||/||T2|| : 6.7379
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.368472 |
|
||
| 1 1 | 3 2 | 12 | | 0.900446 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044366 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.054467 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.030266 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.070652 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055388 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.053226 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.050332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9828
|
||
|
||
|
||
Printed all single excitations greater than 0.197833
|
||
|
||
|
||
Printed all double excitations greater than 0.029361
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1717941837 4.6747575389
|
||
2 0.2765204266 7.5245035698
|
||
3 0.4437218962 12.0742870001
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.651151051027806
|
||
@@ 2 2 -7.546424808180858
|
||
@@ 2 3 -7.379223338561761
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5221 %
|
||
|
||
Double Excitation Contribution : 9.4779 %
|
||
|
||
||T1||/||T2|| : 3.0904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.853462 |
|
||
| 2 1 | 2 2 | 6 | | 0.418565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113244 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150621 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110151 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111500 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107350 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.065973 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072973 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.190286
|
||
|
||
Printed all double excitations greater than 0.061572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5470 %
|
||
|
||
Double Excitation Contribution : 8.4530 %
|
||
|
||
||T1||/||T2|| : 3.2909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.421222 |
|
||
| 2 1 | 2 2 | 6 | | 0.858974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.081707 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069436 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.109862 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129525 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118336 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089095 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.191360
|
||
|
||
Printed all double excitations greater than 0.058148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1235 %
|
||
|
||
Double Excitation Contribution : 8.8765 %
|
||
|
||
||T1||/||T2|| : 3.2040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.953211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102312 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.164658 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107898 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136130 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.190917
|
||
|
||
Printed all double excitations greater than 0.059587
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1496517227 4.0722305249
|
||
2 0.2617917583 7.1237161180
|
||
3 0.4055752178 11.0362630771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.673293512041310
|
||
@@ 2 2 -7.561153476473066
|
||
@@ 2 3 -7.417370016988508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 1.5488 %
|
||
|
||
||T1||/||T2|| : 7.9634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.794603 |
|
||
| 2 1 | 2 2 | 6 | | 0.567653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042448 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060721 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042453 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047415 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044307 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
|
||
Printed all double excitations greater than 0.024919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 2.0500 %
|
||
|
||
||T1||/||T2|| : 6.9068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.575811 |
|
||
| 2 1 | 2 2 | 6 | | 0.790781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038440 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053898 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038279 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045242 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042093 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043109 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059930 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040226 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041260 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.197936
|
||
|
||
|
||
Printed all double excitations greater than 0.028658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 1.8625 %
|
||
|
||
||T1||/||T2|| : 7.2505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | 0.204544 |
|
||
| 2 1 | 3 2 | 7 | | -0.966871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.060826 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070437 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050165 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046899 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.198124
|
||
|
||
|
||
Printed all double excitations greater than 0.027326
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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 0.1717941837 4.6747575389
|
||
2 0.2765204266 7.5245035698
|
||
3 0.4437218962 12.0742870001
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.651151051027804
|
||
@@ 3 2 -7.546424808180859
|
||
@@ 3 3 -7.379223338561762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6748 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.5221 %
|
||
|
||
Double Excitation Contribution : 9.4779 %
|
||
|
||
||T1||/||T2|| : 3.0904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.853462 |
|
||
| 3 1 | 2 2 | 6 | | 0.418565 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.113244 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.150621 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110151 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111500 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107350 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.065973 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.072973 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.066647 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.190286
|
||
|
||
Printed all double excitations greater than 0.061572
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5245 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5470 %
|
||
|
||
Double Excitation Contribution : 8.4530 %
|
||
|
||
||T1||/||T2|| : 3.2909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.421222 |
|
||
| 3 1 | 2 2 | 6 | | 0.858974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.081707 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069436 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.109862 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.129525 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.118336 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089095 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9939
|
||
|
||
Printed all single excitations greater than 0.191360
|
||
|
||
Printed all double excitations greater than 0.058148
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.1235 %
|
||
|
||
Double Excitation Contribution : 8.8765 %
|
||
|
||
||T1||/||T2|| : 3.2040
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.953211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.102312 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.164658 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.107898 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136130 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.190917
|
||
|
||
Printed all double excitations greater than 0.059587
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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 0.1496517227 4.0722305249
|
||
2 0.2617917583 7.1237161180
|
||
3 0.4055752178 11.0362630771
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.673293512041308
|
||
@@ 3 2 -7.561153476473067
|
||
@@ 3 3 -7.417370016988508
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0722 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4476 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 1.5488 %
|
||
|
||
||T1||/||T2|| : 7.9634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.794603 |
|
||
| 3 1 | 2 2 | 6 | | 0.567653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042448 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.060721 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042453 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047415 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044307 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.198442
|
||
|
||
|
||
Printed all double excitations greater than 0.024919
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9468 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0032 % / 2.0500 %
|
||
|
||
||T1||/||T2|| : 6.9068
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.575811 |
|
||
| 3 1 | 2 2 | 6 | | 0.790781 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038440 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.053898 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038279 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045242 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042093 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043109 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.059930 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040226 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041260 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037576 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.197936
|
||
|
||
|
||
Printed all double excitations greater than 0.028658
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0363 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1333 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0043 % / 1.8625 %
|
||
|
||
||T1||/||T2|| : 7.2505
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | 0.204544 |
|
||
| 3 1 | 3 2 | 7 | | -0.966871 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.060826 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.070437 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050165 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.046899 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047134 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.198124
|
||
|
||
|
||
Printed all double excitations greater than 0.027326
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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 0.4223772701 11.4934701784
|
||
2 0.5732212177 15.5981427929
|
||
3 0.6829607127 18.5843063545
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.400567964666089
|
||
@@ 4 2 -7.249724017042844
|
||
@@ 4 3 -7.139984522037560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4935 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.5233 %
|
||
|
||
Double Excitation Contribution : 12.4767 %
|
||
|
||
||T1||/||T2|| : 2.6486
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.935536 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.091758 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.091758 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.123034 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.075507 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.075507 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.104818 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.144990 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109268 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107617 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.104265 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.187108
|
||
|
||
Printed all double excitations greater than 0.070645
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.5981 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.6208 %
|
||
|
||
Double Excitation Contribution : 97.3792 %
|
||
|
||
||T1||/||T2|| : 0.1641
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.161883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.436407 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463137 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463137 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.393575 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8947
|
||
|
||
Printed all single excitations greater than 0.032378
|
||
|
||
Printed all double excitations greater than 0.197362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.5843 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 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 | 2 1 2 2 | 6 5 | 38 | -0.652255 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.254520 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.652255 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.254521 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
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 0.4248487459 11.5607224555
|
||
2 0.5510291362 14.9942655368
|
||
3 0.6878994947 18.7186974482
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.398096488880872
|
||
@@ 4 2 -7.271916098542904
|
||
@@ 4 3 -7.135045740066748
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5607 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0035 % / 2.0179 %
|
||
|
||
||T1||/||T2|| : 6.9620
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989840 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058064 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.078376 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058253 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056225 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197968
|
||
|
||
|
||
Printed all double excitations greater than 0.028436
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.9943 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0095 % / 99.9905 %
|
||
|
||
||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 2 2 | 5 5 | (-) 37 | -0.422219 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.467394 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.205418 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.467395 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.448378 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | (-) 47 | -0.201469 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.205418 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | (-) 54 | -0.201467 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9909
|
||
|
||
|
||
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 : 18.7187 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2632 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 99.7328 %
|
||
|
||
||T1||/||T2|| : 0.0514
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.051300 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.650375 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.251315 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.650377 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.251296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9874
|
||
|
||
|
||
Printed all single excitations greater than 0.010260
|
||
|
||
|
||
Printed all double excitations greater than 0.199737
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 18
|
||
Number of t2 amplitudes : 246
|
||
Total number of amplitudes in ccsd : 264
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.8229452347708932
|
||
Iter. 1: Coupled cluster CC3 energy : -7.8230025225508815
|
||
Iter. 2: Coupled cluster CC3 energy : -7.8230140140653317
|
||
Iter. 3: Coupled cluster CC3 energy : -7.8230179925725958
|
||
Iter. 4: Coupled cluster CC3 energy : -7.8230185270724064
|
||
Iter. 5: Coupled cluster CC3 energy : -7.8230184587521201
|
||
Iter. 6: Coupled cluster CC3 energy : -7.8230183425506992
|
||
Iter. 7: Coupled cluster CC3 energy : -7.8230183076365272
|
||
Iter. 8: Coupled cluster CC3 energy : -7.8230183089858789
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.823018308986
|
||
Final 2-norm of the CC vector function: 2.58127376D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.7792985990
|
||
|
||
Total RSTAR energy: -7.8229452348
|
||
|
||
Total CC3 energy: -7.8230183090
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 264
|
||
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= 0.268610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1277316218 3.4757542375
|
||
2 0.2387280695 6.4961212213
|
||
3 0.2685645020 7.3080118478
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.695286687151643
|
||
@@ 1 2 -7.584290239471354
|
||
@@ 1 3 -7.554453807031359
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6239 %
|
||
|
||
Double Excitation Contribution : 8.3761 %
|
||
|
||
||T1||/||T2|| : 3.3074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.881738 |
|
||
| 1 1 | 3 2 | 12 | | -0.325759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104332 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160739 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118283 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097544 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.099040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.191441
|
||
|
||
Printed all double excitations greater than 0.057883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9969 %
|
||
|
||
Double Excitation Contribution : 8.0031 %
|
||
|
||
||T1||/||T2|| : 3.3904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.933804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.090626 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162960 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094742 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.128477 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.191830
|
||
|
||
Printed all double excitations greater than 0.056580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8472 %
|
||
|
||
Double Excitation Contribution : 8.1528 %
|
||
|
||
||T1||/||T2|| : 3.3564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.347254 |
|
||
| 1 1 | 3 2 | 12 | | 0.878937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.057291 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.101211 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.064709 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142229 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113160 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102938 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.191674
|
||
|
||
Printed all double excitations greater than 0.057106
|
||
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= 0.268565
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127732 3.475754
|
||
2 0.238728 6.496121
|
||
3 0.268565 7.308012
|
||
|
||
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 -7.554453806399910
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6239 %
|
||
|
||
Double Excitation Contribution : 8.3761 %
|
||
|
||
||T1||/||T2|| : 3.3074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.881738 |
|
||
| 1 1 | 3 2 | 12 | | -0.325759 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104332 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160739 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118283 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097544 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.099040 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.191441
|
||
|
||
Printed all double excitations greater than 0.057883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9969 %
|
||
|
||
Double Excitation Contribution : 8.0031 %
|
||
|
||
||T1||/||T2|| : 3.3904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.933804 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.090626 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162960 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094742 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.128477 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.191830
|
||
|
||
Printed all double excitations greater than 0.056580
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3080 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.8472 %
|
||
|
||
Double Excitation Contribution : 8.1528 %
|
||
|
||
||T1||/||T2|| : 3.3564
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.347254 |
|
||
| 1 1 | 3 2 | 12 | | 0.878937 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.057291 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | 76 | -0.101211 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.064709 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | 77 | 0.142229 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | 90 | -0.113160 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | 117 | -0.102938 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | 132 | -0.101431 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
Printed all single excitations greater than 0.191674
|
||
|
||
Printed all double excitations greater than 0.057106
|
||
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= 0.238728
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127733 3.475780
|
||
2 0.238728 6.496120
|
||
|
||
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 -7.584290267352467
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6240 %
|
||
|
||
Double Excitation Contribution : 8.3760 %
|
||
|
||
||T1||/||T2|| : 3.3074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.881739 |
|
||
| 1 1 | 3 2 | 12 | | -0.325760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104332 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160738 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118283 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097544 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.099041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.191441
|
||
|
||
Printed all double excitations greater than 0.057883
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4961 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.9969 %
|
||
|
||
Double Excitation Contribution : 8.0031 %
|
||
|
||
||T1||/||T2|| : 3.3904
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 2 | 11 | | 0.933805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | -0.090627 |
|
||
| 1 1 1 1 | 2 2 2 2 | 11 11 | 66 | 0.162960 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | 89 | -0.094742 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | 116 | -0.128477 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | 131 | -0.111381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9719
|
||
|
||
Printed all single excitations greater than 0.191830
|
||
|
||
Printed all double excitations greater than 0.056580
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.127733
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127736 3.475874
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.695282304231014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6240 %
|
||
|
||
Double Excitation Contribution : 8.3760 %
|
||
|
||
||T1||/||T2|| : 3.3074
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.881739 |
|
||
| 1 1 | 3 2 | 12 | | -0.325760 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 2 2 | 10 10 | 55 | -0.104332 |
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | 65 | 0.160738 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | 88 | -0.118283 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | 115 | -0.097544 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | 130 | -0.099041 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9765
|
||
|
||
Printed all single excitations greater than 0.191441
|
||
|
||
Printed all double excitations greater than 0.057883
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 510
|
||
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= 0.267482
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1145951689 3.1182931695
|
||
2 0.2148133262 5.8453679536
|
||
3 0.2674412675 7.2774470822
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.708423140087739
|
||
@@ 1 2 -7.608204982749333
|
||
@@ 1 3 -7.555577041535795
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0066 % / 1.1923 %
|
||
|
||
||T1||/||T2|| : 9.0781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.876197 |
|
||
| 1 1 | 2 2 | 11 | | -0.324068 |
|
||
| 1 1 | 3 2 | 12 | | -0.301257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051524 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048375 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049148 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 1.7104 %
|
||
|
||
||T1||/||T2|| : 7.5740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.247650 |
|
||
| 1 1 | 2 2 | 11 | | 0.909809 |
|
||
| 1 1 | 3 2 | 12 | | -0.252391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076863 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026335 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044502 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055140 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198279
|
||
|
||
|
||
Printed all double excitations greater than 0.026179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 2.1837 %
|
||
|
||
||T1||/||T2|| : 6.6841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.368618 |
|
||
| 1 1 | 3 2 | 12 | | 0.900175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044749 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055204 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.030424 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071362 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055901 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.053420 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.050480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.197799
|
||
|
||
|
||
Printed all double excitations greater than 0.029592
|
||
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= 0.267441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114595 3.118293
|
||
2 0.214813 5.845368
|
||
3 0.267441 7.277447
|
||
|
||
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 -7.555577042947929
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1183 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0066 % / 1.1923 %
|
||
|
||
||T1||/||T2|| : 9.0781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.876197 |
|
||
| 1 1 | 2 2 | 11 | | -0.324068 |
|
||
| 1 1 | 3 2 | 12 | | -0.301257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051524 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048375 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049148 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8454 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 1.7104 %
|
||
|
||
||T1||/||T2|| : 7.5740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.247650 |
|
||
| 1 1 | 2 2 | 11 | | 0.909809 |
|
||
| 1 1 | 3 2 | 12 | | -0.252391 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076863 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026335 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044502 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055140 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198279
|
||
|
||
|
||
Printed all double excitations greater than 0.026179
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2774 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8107 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0055 % / 2.1837 %
|
||
|
||
||T1||/||T2|| : 6.6841
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.368618 |
|
||
| 1 1 | 3 2 | 12 | | 0.900175 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.044749 |
|
||
| 1 1 1 1 | 3 1 2 2 | 12 10 | (-) 76 | 0.055204 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.030424 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | -0.071362 |
|
||
| 1 1 1 1 | 4 3 2 2 | 13 12 | (-) 90 | -0.055901 |
|
||
| 1 1 1 1 | 6 3 2 2 | 15 12 | (-) 117 | -0.053420 |
|
||
| 1 1 1 1 | 7 3 2 2 | 16 12 | (-) 132 | -0.050480 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.197799
|
||
|
||
|
||
Printed all double excitations greater than 0.029592
|
||
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= 0.214813
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114593 3.118241
|
||
2 0.214812 5.845325
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.608206559097388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1182 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0066 % / 1.1923 %
|
||
|
||
||T1||/||T2|| : 9.0781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.876197 |
|
||
| 1 1 | 2 2 | 11 | | -0.324066 |
|
||
| 1 1 | 3 2 | 12 | | -0.301257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051524 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048375 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049148 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021899
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.8453 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.2867 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0029 % / 1.7104 %
|
||
|
||
||T1||/||T2|| : 7.5740
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.247645 |
|
||
| 1 1 | 2 2 | 11 | | 0.909811 |
|
||
| 1 1 | 3 2 | 12 | | -0.252389 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.076863 |
|
||
| 1 1 1 1 | 3 2 2 2 | 12 11 | (-) 77 | 0.026335 |
|
||
| 1 1 1 1 | 4 2 2 2 | 13 11 | (-) 89 | -0.044502 |
|
||
| 1 1 1 1 | 6 2 2 2 | 15 11 | (-) 116 | -0.055140 |
|
||
| 1 1 1 1 | 7 2 2 2 | 16 11 | (-) 131 | -0.052343 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
|
||
Printed all single excitations greater than 0.198279
|
||
|
||
|
||
Printed all double excitations greater than 0.026179
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.114593
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.114590 3.118146
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.708428562563536
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.1181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8011 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0066 % / 1.1923 %
|
||
|
||
||T1||/||T2|| : 9.0781
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 2 | 10 | | 0.876197 |
|
||
| 1 1 | 2 2 | 11 | | -0.324066 |
|
||
| 1 1 | 3 2 | 12 | | -0.301257 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 2 2 | 11 10 | (-) 65 | 0.051524 |
|
||
| 1 1 1 1 | 4 1 2 2 | 13 10 | (-) 88 | -0.048375 |
|
||
| 1 1 1 1 | 6 1 2 2 | 15 10 | (-) 115 | -0.049148 |
|
||
| 1 1 1 1 | 7 1 2 2 | 16 10 | (-) 130 | -0.045289 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198798
|
||
|
||
|
||
Printed all double excitations greater than 0.021899
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.443722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1716716599 4.6714234965
|
||
2 0.2764188135 7.5217385357
|
||
3 0.4436701991 12.0728802510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.651346649050555
|
||
@@ 2 2 -7.546599495534053
|
||
@@ 2 3 -7.379348109855686
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3936 %
|
||
|
||
Double Excitation Contribution : 9.6064 %
|
||
|
||
||T1||/||T2|| : 3.0675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.852462 |
|
||
| 2 1 | 2 2 | 6 | | 0.419061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114478 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151828 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110866 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111713 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107523 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066880 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073829 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.190151
|
||
|
||
Printed all double excitations greater than 0.061988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4325 %
|
||
|
||
Double Excitation Contribution : 8.5675 %
|
||
|
||
||T1||/||T2|| : 3.2668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.421916 |
|
||
| 2 1 | 2 2 | 6 | | 0.857966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082503 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069844 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111185 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130590 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119043 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089228 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.191241
|
||
|
||
Printed all double excitations greater than 0.058540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0054 %
|
||
|
||
Double Excitation Contribution : 8.9946 %
|
||
|
||
||T1||/||T2|| : 3.1808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.952590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.103511 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.166210 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.108703 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136512 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.190793
|
||
|
||
Printed all double excitations greater than 0.059982
|
||
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= 0.443670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171672 4.671424
|
||
2 0.276419 7.521739
|
||
3 0.443670 12.072880
|
||
|
||
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 -7.379348108995922
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3936 %
|
||
|
||
Double Excitation Contribution : 9.6064 %
|
||
|
||
||T1||/||T2|| : 3.0675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.852462 |
|
||
| 2 1 | 2 2 | 6 | | 0.419061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114478 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151828 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110866 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111713 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107523 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066880 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073829 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.190151
|
||
|
||
Printed all double excitations greater than 0.061988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4325 %
|
||
|
||
Double Excitation Contribution : 8.5675 %
|
||
|
||
||T1||/||T2|| : 3.2668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.421916 |
|
||
| 2 1 | 2 2 | 6 | | 0.857966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082503 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069844 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111185 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130590 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119043 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089228 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.191241
|
||
|
||
Printed all double excitations greater than 0.058540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0054 %
|
||
|
||
Double Excitation Contribution : 8.9946 %
|
||
|
||
||T1||/||T2|| : 3.1808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 2 | 7 | | -0.952590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.103511 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.166210 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.108703 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136512 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.190793
|
||
|
||
Printed all double excitations greater than 0.059982
|
||
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= 0.276419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171677 4.671556
|
||
2 0.276423 7.521855
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.546595201554958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3977 %
|
||
|
||
Double Excitation Contribution : 9.6023 %
|
||
|
||
||T1||/||T2|| : 3.0683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.852492 |
|
||
| 2 1 | 2 2 | 6 | | 0.419047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114429 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151783 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110842 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111708 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107528 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066856 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073802 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.190155
|
||
|
||
Printed all double excitations greater than 0.061975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4325 %
|
||
|
||
Double Excitation Contribution : 8.5675 %
|
||
|
||
||T1||/||T2|| : 3.2668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.421892 |
|
||
| 2 1 | 2 2 | 6 | | 0.857977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082497 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069840 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111187 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130593 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119045 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089229 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.191241
|
||
|
||
Printed all double excitations greater than 0.058540
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.171677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171680 4.671641
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.651338670432812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3977 %
|
||
|
||
Double Excitation Contribution : 9.6023 %
|
||
|
||
||T1||/||T2|| : 3.0683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.852492 |
|
||
| 2 1 | 2 2 | 6 | | 0.419047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114429 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151783 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110842 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111708 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107528 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066856 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073802 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.190155
|
||
|
||
Printed all double excitations greater than 0.061975
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.405575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1496289178 4.0716099719
|
||
2 0.2617575433 7.1227850805
|
||
3 0.4055286823 11.0349967833
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.673389391160681
|
||
@@ 2 2 -7.561260765688468
|
||
@@ 2 3 -7.417489626647568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
|
||
|
||
||T1||/||T2|| : 7.9019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.794254 |
|
||
| 2 1 | 2 2 | 6 | | 0.567935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042977 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061268 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042805 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047563 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044422 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 2.0794 %
|
||
|
||
||T1||/||T2|| : 6.8565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.575887 |
|
||
| 2 1 | 2 2 | 6 | | 0.790562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054406 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038596 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045413 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043589 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060434 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040545 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.197906
|
||
|
||
|
||
Printed all double excitations greater than 0.028864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 1.8954 %
|
||
|
||
||T1||/||T2|| : 7.1858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | 0.204236 |
|
||
| 2 1 | 3 2 | 7 | | -0.966773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.061627 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071084 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050549 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047032 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027567
|
||
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= 0.405529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149629 4.071610
|
||
2 0.261758 7.122785
|
||
3 0.405529 11.034997
|
||
|
||
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 -7.417489627924574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
|
||
|
||
||T1||/||T2|| : 7.9019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.794254 |
|
||
| 2 1 | 2 2 | 6 | | 0.567935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042977 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061268 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042805 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047563 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044422 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 2.0794 %
|
||
|
||
||T1||/||T2|| : 6.8565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.575887 |
|
||
| 2 1 | 2 2 | 6 | | 0.790562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054406 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038596 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045413 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043589 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060434 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040545 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.197906
|
||
|
||
|
||
Printed all double excitations greater than 0.028864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 1.8954 %
|
||
|
||
||T1||/||T2|| : 7.1858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 2 | 6 | | 0.204236 |
|
||
| 2 1 | 3 2 | 7 | | -0.966773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.061627 |
|
||
| 2 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071084 |
|
||
| 2 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050549 |
|
||
| 2 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047032 |
|
||
| 2 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027567
|
||
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= 0.261758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149626 4.071520
|
||
2 0.261753 7.122675
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.561264818444942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
|
||
|
||
||T1||/||T2|| : 7.9019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.794264 |
|
||
| 2 1 | 2 2 | 6 | | 0.567920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042978 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061269 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042806 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047564 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044423 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 2.0794 %
|
||
|
||
||T1||/||T2|| : 6.8566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | -0.575872 |
|
||
| 2 1 | 2 2 | 6 | | 0.790573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054404 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038595 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045412 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 |
|
||
| 2 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043590 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060435 |
|
||
| 2 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040546 |
|
||
| 2 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 |
|
||
| 2 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.197906
|
||
|
||
|
||
Printed all double excitations greater than 0.028864
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.149626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149623 4.071455
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.673395070465977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
|
||
|
||
||T1||/||T2|| : 7.9019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 2 | 5 | | 0.794264 |
|
||
| 2 1 | 2 2 | 6 | | 0.567920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042978 |
|
||
| 2 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061269 |
|
||
| 2 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042806 |
|
||
| 2 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047564 |
|
||
| 2 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044423 |
|
||
| 2 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025110
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 168
|
||
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= 0.443722
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1716716599 4.6714234965
|
||
2 0.2764188135 7.5217385357
|
||
3 0.4436701991 12.0728802510
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.651346649050553
|
||
@@ 3 2 -7.546599495534053
|
||
@@ 3 3 -7.379348109855687
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3936 %
|
||
|
||
Double Excitation Contribution : 9.6064 %
|
||
|
||
||T1||/||T2|| : 3.0675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.852462 |
|
||
| 3 1 | 2 2 | 6 | | 0.419061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114478 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151828 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110866 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111713 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107523 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066880 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073829 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.190151
|
||
|
||
Printed all double excitations greater than 0.061988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4325 %
|
||
|
||
Double Excitation Contribution : 8.5675 %
|
||
|
||
||T1||/||T2|| : 3.2668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.421916 |
|
||
| 3 1 | 2 2 | 6 | | 0.857966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082503 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069844 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111185 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130590 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119043 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089228 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.191241
|
||
|
||
Printed all double excitations greater than 0.058540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0054 %
|
||
|
||
Double Excitation Contribution : 8.9946 %
|
||
|
||
||T1||/||T2|| : 3.1808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.952590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.103511 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.166210 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.108703 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136512 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.190793
|
||
|
||
Printed all double excitations greater than 0.059982
|
||
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= 0.443670
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171672 4.671424
|
||
2 0.276419 7.521739
|
||
3 0.443670 12.072880
|
||
|
||
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 -7.379348108995923
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6714 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3936 %
|
||
|
||
Double Excitation Contribution : 9.6064 %
|
||
|
||
||T1||/||T2|| : 3.0675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.852462 |
|
||
| 3 1 | 2 2 | 6 | | 0.419061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114478 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151828 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110866 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111713 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107523 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066880 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073829 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067137 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.190151
|
||
|
||
Printed all double excitations greater than 0.061988
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4325 %
|
||
|
||
Double Excitation Contribution : 8.5675 %
|
||
|
||
||T1||/||T2|| : 3.2668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.421916 |
|
||
| 3 1 | 2 2 | 6 | | 0.857966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082503 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069844 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111185 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130590 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119043 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089228 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.191241
|
||
|
||
Printed all double excitations greater than 0.058540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0729 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0054 %
|
||
|
||
Double Excitation Contribution : 8.9946 %
|
||
|
||
||T1||/||T2|| : 3.1808
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 2 | 7 | | -0.952590 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | 118 | 0.103511 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | 119 | -0.166210 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | 121 | 0.108703 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | 123 | 0.136512 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | 124 | 0.127827 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9963
|
||
|
||
Printed all single excitations greater than 0.190793
|
||
|
||
Printed all double excitations greater than 0.059982
|
||
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= 0.276419
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171677 4.671556
|
||
2 0.276423 7.521855
|
||
|
||
Converged root to diff. -0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.546595201554958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3977 %
|
||
|
||
Double Excitation Contribution : 9.6023 %
|
||
|
||
||T1||/||T2|| : 3.0683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.852492 |
|
||
| 3 1 | 2 2 | 6 | | 0.419047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114429 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151783 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110842 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111708 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107528 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066856 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073802 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.190155
|
||
|
||
Printed all double excitations greater than 0.061975
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5219 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.4325 %
|
||
|
||
Double Excitation Contribution : 8.5675 %
|
||
|
||
||T1||/||T2|| : 3.2668
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.421892 |
|
||
| 3 1 | 2 2 | 6 | | 0.857977 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | -0.082497 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | 0.069840 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.111187 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.130593 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.119045 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | 105 | -0.089229 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | 106 | -0.101336 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.191241
|
||
|
||
Printed all double excitations greater than 0.058540
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.171677
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.171680 4.671641
|
||
|
||
Converged root to diff. -0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.651338670432812
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.6716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3977 %
|
||
|
||
Double Excitation Contribution : 9.6023 %
|
||
|
||
||T1||/||T2|| : 3.0683
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.852492 |
|
||
| 3 1 | 2 2 | 6 | | 0.419047 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | 82 | -0.114429 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | 83 | 0.151783 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | 85 | -0.110842 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | 87 | -0.111708 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | 88 | -0.107528 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | 100 | -0.066856 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | 101 | 0.073802 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | 103 | -0.067124 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9946
|
||
|
||
Printed all single excitations greater than 0.190155
|
||
|
||
Printed all double excitations greater than 0.061975
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 328
|
||
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= 0.405575
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1496289178 4.0716099719
|
||
2 0.2617575433 7.1227850805
|
||
3 0.4055286823 11.0349967833
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.673389391160681
|
||
@@ 3 2 -7.561260765688467
|
||
@@ 3 3 -7.417489626647568
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
|
||
|
||
||T1||/||T2|| : 7.9019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.794254 |
|
||
| 3 1 | 2 2 | 6 | | 0.567935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042977 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061268 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042805 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047563 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044422 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 2.0794 %
|
||
|
||
||T1||/||T2|| : 6.8565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.575887 |
|
||
| 3 1 | 2 2 | 6 | | 0.790562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054406 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038596 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045413 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043589 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060434 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040545 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.197906
|
||
|
||
|
||
Printed all double excitations greater than 0.028864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 1.8954 %
|
||
|
||
||T1||/||T2|| : 7.1858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | 0.204236 |
|
||
| 3 1 | 3 2 | 7 | | -0.966773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.061627 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071084 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050549 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047032 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027567
|
||
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= 0.405529
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149629 4.071610
|
||
2 0.261758 7.122785
|
||
3 0.405529 11.034997
|
||
|
||
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 -7.417489627924574
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0716 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
|
||
|
||
||T1||/||T2|| : 7.9019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.794254 |
|
||
| 3 1 | 2 2 | 6 | | 0.567935 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042977 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061268 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042805 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047563 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044422 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033582 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 2.0794 %
|
||
|
||
||T1||/||T2|| : 6.8565
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.575887 |
|
||
| 3 1 | 2 2 | 6 | | 0.790562 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054406 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038596 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045413 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043589 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060434 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040545 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037677 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.197906
|
||
|
||
|
||
Printed all double excitations greater than 0.028864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0350 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1002 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0045 % / 1.8954 %
|
||
|
||
||T1||/||T2|| : 7.1858
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 2 | 6 | | 0.204236 |
|
||
| 3 1 | 3 2 | 7 | | -0.966773 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 6 2 2 | 6 15 | (-) 118 | -0.061627 |
|
||
| 3 1 1 1 | 3 6 2 2 | 7 15 | (-) 119 | 0.071084 |
|
||
| 3 1 1 1 | 1 7 1 2 | 1 16 | (-) 121 | -0.050549 |
|
||
| 3 1 1 1 | 3 7 1 2 | 3 16 | (-) 123 | -0.047032 |
|
||
| 3 1 1 1 | 4 7 1 2 | 4 16 | (-) 124 | -0.047275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9961
|
||
|
||
|
||
Printed all single excitations greater than 0.198091
|
||
|
||
|
||
Printed all double excitations greater than 0.027567
|
||
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= 0.261758
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149626 4.071520
|
||
2 0.261753 7.122675
|
||
|
||
Converged root to diff. 0.000004 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.561264818444942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
|
||
|
||
||T1||/||T2|| : 7.9019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.794264 |
|
||
| 3 1 | 2 2 | 6 | | 0.567920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042978 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061269 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042806 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047564 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044423 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025110
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.1227 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9172 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0034 % / 2.0794 %
|
||
|
||
||T1||/||T2|| : 6.8566
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | -0.575872 |
|
||
| 3 1 | 2 2 | 6 | | 0.790573 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | -0.038933 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | 0.054404 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | -0.038595 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | -0.045412 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | -0.042221 |
|
||
| 3 1 1 1 | 4 4 1 2 | 4 13 | (-) 100 | 0.043590 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.060435 |
|
||
| 3 1 1 1 | 3 4 2 2 | 7 13 | (-) 103 | 0.040546 |
|
||
| 3 1 1 1 | 1 5 1 2 | 1 14 | (-) 105 | 0.041366 |
|
||
| 3 1 1 1 | 2 5 1 2 | 2 14 | (-) 106 | 0.037678 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9883
|
||
|
||
|
||
Printed all single excitations greater than 0.197906
|
||
|
||
|
||
Printed all double excitations greater than 0.028864
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.149626
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.149623 4.071455
|
||
|
||
Converged root to diff. 0.000002 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.673395070465977
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0715 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4237 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0038 % / 1.5725 %
|
||
|
||
||T1||/||T2|| : 7.9019
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 2 | 5 | | 0.794264 |
|
||
| 3 1 | 2 2 | 6 | | 0.567920 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 2 1 2 | 2 11 | (-) 82 | 0.042978 |
|
||
| 3 1 1 1 | 3 2 1 2 | 3 11 | (-) 83 | -0.061269 |
|
||
| 3 1 1 1 | 1 2 2 2 | 5 11 | (-) 85 | 0.042806 |
|
||
| 3 1 1 1 | 3 2 2 2 | 7 11 | (-) 87 | 0.047564 |
|
||
| 3 1 1 1 | 4 2 2 2 | 8 11 | (-) 88 | 0.044423 |
|
||
| 3 1 1 1 | 1 4 2 2 | 5 13 | (-) 101 | -0.033581 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.198417
|
||
|
||
|
||
Printed all double excitations greater than 0.025110
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 102
|
||
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= 0.682961
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4220884890 11.4856120447
|
||
2 0.5673699252 15.4389210250
|
||
3 0.6768860645 18.4190067687
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.400929819990062
|
||
@@ 4 2 -7.255648383741497
|
||
@@ 4 3 -7.146132244441764
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2051 %
|
||
|
||
Double Excitation Contribution : 12.7949 %
|
||
|
||
||T1||/||T2|| : 2.6107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.933834 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.094884 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.094884 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.126030 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.076840 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.076840 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105154 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145535 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109275 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107544 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.103986 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.186767
|
||
|
||
Printed all double excitations greater than 0.071540
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7952 %
|
||
|
||
Double Excitation Contribution : 97.2048 %
|
||
|
||
||T1||/||T2|| : 0.1696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.167182 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.438459 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463498 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463498 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.391757 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8963
|
||
|
||
Printed all single excitations greater than 0.033438
|
||
|
||
Printed all double excitations greater than 0.197185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4190 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 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 | 2 1 2 2 | 6 5 | 38 | -0.653556 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.251381 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.653556 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.251381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.676886
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422089 11.485624
|
||
2 0.567379 15.439159
|
||
3 0.676895 18.419256
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.146123070161374
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4856 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2054 %
|
||
|
||
Double Excitation Contribution : 12.7946 %
|
||
|
||
||T1||/||T2|| : 2.6107
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.933835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.094879 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.094879 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.126026 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.076839 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.076839 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105156 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145536 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109277 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107545 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.103987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.186768
|
||
|
||
Printed all double excitations greater than 0.071539
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7949 %
|
||
|
||
Double Excitation Contribution : 97.2051 %
|
||
|
||
||T1||/||T2|| : 0.1696
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.167173 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.438459 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463499 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463499 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.391759 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8963
|
||
|
||
Printed all single excitations greater than 0.033436
|
||
|
||
Printed all double excitations greater than 0.197185
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4193 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 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 | 2 1 2 2 | 6 5 | 38 | -0.653556 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | 39 | -0.251381 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | 0.653556 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | 53 | 0.251381 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9903
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.567379
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422097 11.485842
|
||
2 0.567531 15.443315
|
||
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= 0.567531
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422097 11.485841
|
||
2 0.567531 15.443309
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.255487132512594
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4858 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2106 %
|
||
|
||
Double Excitation Contribution : 12.7894 %
|
||
|
||
||T1||/||T2|| : 2.6113
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.933863 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.094799 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.094799 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.125957 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.076815 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.076815 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105186 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145558 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109299 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107553 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.103999 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.186773
|
||
|
||
Printed all double excitations greater than 0.071525
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.4433 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 2.7897 %
|
||
|
||
Double Excitation Contribution : 97.2103 %
|
||
|
||
||T1||/||T2|| : 0.1694
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | -0.167019 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 2 2 | 5 5 | 37 | -0.438460 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.463511 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.463511 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.391765 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.8963
|
||
|
||
Printed all single excitations greater than 0.033405
|
||
|
||
Printed all double excitations greater than 0.197191
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.422097
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.422107 11.486103
|
||
|
||
Converged root to diff. -0.000010 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.400911774800202
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.4861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 87.2183 %
|
||
|
||
Double Excitation Contribution : 12.7817 %
|
||
|
||
||T1||/||T2|| : 2.6122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.933904 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | 38 | -0.094756 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | 45 | -0.094756 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | 46 | -0.125922 |
|
||
| 3 2 1 1 | 3 2 2 2 | 7 6 | 47 | -0.076801 |
|
||
| 3 2 1 1 | 2 3 2 2 | 6 7 | 54 | -0.076801 |
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | 92 | -0.105123 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | 93 | 0.145505 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | 95 | -0.109243 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | 97 | -0.107551 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | 98 | -0.104017 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.186781
|
||
|
||
Printed all double excitations greater than 0.071503
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 202
|
||
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= 0.687899
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4248148833 11.5598010076
|
||
2 0.5451456290 14.8341671611
|
||
3 0.6818312124 18.5535710866
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.398203425686002
|
||
@@ 4 2 -7.277872679986709
|
||
@@ 4 3 -7.141187096598627
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 2.0507 %
|
||
|
||
||T1||/||T2|| : 6.9047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058857 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079162 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058742 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056389 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197935
|
||
|
||
|
||
Printed all double excitations greater than 0.028667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8342 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0094 % / 99.9906 %
|
||
|
||
||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 2 2 | 5 5 | (-) 37 | -0.424771 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.468619 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.203325 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.468619 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.447912 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.203325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
|
||
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 : 18.5536 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 99.7290 %
|
||
|
||
||T1||/||T2|| : 0.0517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.051656 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.651666 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.248133 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.651663 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.248131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.010331
|
||
|
||
|
||
Printed all double excitations greater than 0.199733
|
||
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= 0.681831
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424815 11.559796
|
||
2 0.545154 14.834405
|
||
3 0.681840 18.553820
|
||
|
||
Converged root to diff. -0.000009 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.141177938065909
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 2.0507 %
|
||
|
||
||T1||/||T2|| : 6.9047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058857 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079162 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058742 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056389 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197935
|
||
|
||
|
||
Printed all double excitations greater than 0.028667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0094 % / 99.9906 %
|
||
|
||
||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 2 2 | 5 5 | (-) 37 | -0.424771 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.468619 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.203325 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.468619 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.447912 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.203325 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
|
||
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 : 18.5538 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2668 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0041 % / 99.7290 %
|
||
|
||
||T1||/||T2|| : 0.0517
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.051655 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.651666 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.248134 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | 0.651663 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | 0.248131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9875
|
||
|
||
|
||
Printed all single excitations greater than 0.010331
|
||
|
||
|
||
Printed all double excitations greater than 0.199733
|
||
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= 0.545154
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424811 11.559685
|
||
2 0.545344 14.839563
|
||
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= 0.545344
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424811 11.559685
|
||
2 0.545344 14.839556
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.277674652853484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 2.0507 %
|
||
|
||
||T1||/||T2|| : 6.9047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058857 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079162 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058742 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056389 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197935
|
||
|
||
|
||
Printed all double excitations greater than 0.028667
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 14.8396 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0094 % / 99.9906 %
|
||
|
||
||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 2 2 | 5 5 | (-) 37 | -0.424746 |
|
||
| 3 2 1 1 | 2 1 2 2 | 6 5 | (-) 38 | -0.468608 |
|
||
| 3 2 1 1 | 3 1 2 2 | 7 5 | (-) 39 | -0.203362 |
|
||
| 3 2 1 1 | 1 2 2 2 | 5 6 | (-) 45 | -0.468608 |
|
||
| 3 2 1 1 | 2 2 2 2 | 6 6 | (-) 46 | -0.447895 |
|
||
| 3 2 1 1 | 1 3 2 2 | 5 7 | (-) 53 | -0.203361 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9502
|
||
|
||
|
||
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= 0.424811
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.424807 11.559593
|
||
|
||
Converged root to diff. 0.000003 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.398211064597588
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.5596 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9455 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0037 % / 2.0507 %
|
||
|
||
||T1||/||T2|| : 6.9047
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 2 | 2 | | 0.989673 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 5 2 2 | 2 14 | (-) 92 | 0.058857 |
|
||
| 4 1 1 1 | 1 6 1 2 | 1 15 | (-) 93 | -0.079162 |
|
||
| 4 1 1 1 | 1 7 1 2 | 1 16 | (-) 95 | 0.058742 |
|
||
| 4 1 1 1 | 1 8 1 2 | 1 17 | (-) 97 | 0.056389 |
|
||
| 4 1 1 1 | 1 8 2 2 | 2 17 | (-) 98 | 0.056477 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.197935
|
||
|
||
|
||
Printed all double excitations greater than 0.028667
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.7792985990
|
||
Total MP2 energy: -7.8119629302
|
||
Total CC2 energy: -7.8120698341
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1357442 | 3.69379 | 29792.405 | 96.83 |
|
||
| ^1A1 | 2 | 0.2484294 | 6.76011 | 54523.949 | 96.89 |
|
||
| ^1A1 | 3 | 0.2744254 | 7.46750 | 60229.415 | 96.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1158630 | 3.15279 | 25428.989 | 99.52 |
|
||
| ^3A1 | 2 | 0.2186455 | 5.94965 | 47987.147 | 99.32 |
|
||
| ^3A1 | 3 | 0.2735964 | 7.44494 | 60047.477 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1807592 | 4.91871 | 39672.051 | 95.82 |
|
||
| ^1B1 | 2 | 0.2834688 | 7.71358 | 62214.218 | 96.38 |
|
||
| ^1B1 | 3 | 0.4545010 | 12.36760 | 99751.436 | 97.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1529729 | 4.16260 | 33573.661 | 99.52 |
|
||
| ^3B1 | 2 | 0.2671239 | 7.26881 | 58626.917 | 99.13 |
|
||
| ^3B1 | 3 | 0.4115271 | 11.19822 | 90319.765 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1807592 | 4.91871 | 39672.051 | 95.82 |
|
||
| ^1B2 | 2 | 0.2834688 | 7.71358 | 62214.218 | 96.38 |
|
||
| ^1B2 | 3 | 0.4545010 | 12.36760 | 99751.436 | 97.02 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1529729 | 4.16260 | 33573.661 | 99.52 |
|
||
| ^3B2 | 2 | 0.2671239 | 7.26881 | 58626.917 | 99.13 |
|
||
| ^3B2 | 3 | 0.4115271 | 11.19822 | 90319.765 | 99.44 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4365895 | 11.88021 | 95820.324 | 95.57 |
|
||
| ^1A2 | 2 | 0.7265965 | 19.77170 | 159469.502 | 0.19 |
|
||
| ^1A2 | 3 | 0.8605967 | 23.41803 | 188879.137 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4331030 | 11.78533 | 95055.111 | 99.44 |
|
||
| ^3A2 | 2 | 0.7259917 | 19.75524 | 159336.757 | 0.00 |
|
||
| ^3A2 | 3 | 0.8605993 | 23.41810 | 188879.706 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6763256459
|
||
2 ^1A1 -7.5636404406
|
||
3 ^1A1 -7.5376444267
|
||
1 ^3A1 -7.6962068337
|
||
2 ^3A1 -7.5934243004
|
||
3 ^3A1 -7.5384733966
|
||
1 ^1B1 -7.6313106695
|
||
2 ^1B1 -7.5286009959
|
||
3 ^1B1 -7.3575688447
|
||
1 ^3B1 -7.6590969773
|
||
2 ^3B1 -7.5449459434
|
||
3 ^3B1 -7.4005426997
|
||
1 ^1B2 -7.6313106695
|
||
2 ^1B2 -7.5286009959
|
||
3 ^1B2 -7.3575688447
|
||
1 ^3B2 -7.6590969773
|
||
2 ^3B2 -7.5449459434
|
||
3 ^3B2 -7.4005426997
|
||
1 ^1A2 -7.3754803107
|
||
2 ^1A2 -7.0854733149
|
||
3 ^1A2 -6.9514731574
|
||
1 ^3A2 -7.3789668766
|
||
2 ^3A2 -7.0860781465
|
||
3 ^3A2 -6.9514705626
|
||
|
||
|
||
Total SCF energy: -7.7792985990
|
||
Total RSTAR energy: -7.8120698341
|
||
Total CCSD energy: -7.8229452348
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1279347 | 3.48128 | 28078.411 | 91.76 |
|
||
| ^1A1 | 2 | 0.2387890 | 6.49778 | 52408.131 | 92.09 |
|
||
| ^1A1 | 3 | 0.2686102 | 7.30925 | 58953.113 | 91.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1145447 | 3.11692 | 25139.653 | 98.82 |
|
||
| ^3A1 | 2 | 0.2147708 | 5.84421 | 47136.742 | 98.31 |
|
||
| ^3A1 | 3 | 0.2674815 | 7.27854 | 58705.408 | 97.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1717942 | 4.67476 | 37704.465 | 90.52 |
|
||
| ^1B1 | 2 | 0.2765204 | 7.52450 | 60689.218 | 91.55 |
|
||
| ^1B1 | 3 | 0.4437219 | 12.07429 | 97385.699 | 91.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1496517 | 4.07223 | 32844.756 | 98.45 |
|
||
| ^3B1 | 2 | 0.2617918 | 7.12372 | 57456.649 | 97.95 |
|
||
| ^3B1 | 3 | 0.4055752 | 11.03626 | 89013.471 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1717942 | 4.67476 | 37704.465 | 90.52 |
|
||
| ^1B2 | 2 | 0.2765204 | 7.52450 | 60689.218 | 91.55 |
|
||
| ^1B2 | 3 | 0.4437219 | 12.07429 | 97385.699 | 91.12 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1496517 | 4.07223 | 32844.756 | 98.45 |
|
||
| ^3B2 | 2 | 0.2617918 | 7.12372 | 57456.649 | 97.95 |
|
||
| ^3B2 | 3 | 0.4055752 | 11.03626 | 89013.471 | 98.13 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4223773 | 11.49347 | 92701.095 | 87.52 |
|
||
| ^1A2 | 2 | 0.5732212 | 15.59814 | 125807.514 | 2.62 |
|
||
| ^1A2 | 3 | 0.6829607 | 18.58431 | 149892.549 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4248487 | 11.56072 | 93243.521 | 97.98 |
|
||
| ^3A2 | 2 | 0.5510291 | 14.99427 | 120936.915 | 0.00 |
|
||
| ^3A2 | 3 | 0.6878995 | 18.71870 | 150976.487 | 0.26 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6950105801
|
||
2 ^1A1 -7.5841562181
|
||
3 ^1A1 -7.5543350845
|
||
1 ^3A1 -7.7084005446
|
||
2 ^3A1 -7.6081744339
|
||
3 ^3A1 -7.5554637118
|
||
1 ^1B1 -7.6511510510
|
||
2 ^1B1 -7.5464248082
|
||
3 ^1B1 -7.3792233386
|
||
1 ^3B1 -7.6732935120
|
||
2 ^3B1 -7.5611534765
|
||
3 ^3B1 -7.4173700170
|
||
1 ^1B2 -7.6511510510
|
||
2 ^1B2 -7.5464248082
|
||
3 ^1B2 -7.3792233386
|
||
1 ^3B2 -7.6732935120
|
||
2 ^3B2 -7.5611534765
|
||
3 ^3B2 -7.4173700170
|
||
1 ^1A2 -7.4005679647
|
||
2 ^1A2 -7.2497240170
|
||
3 ^1A2 -7.1399845220
|
||
1 ^3A2 -7.3980964889
|
||
2 ^3A2 -7.2719160985
|
||
3 ^3A2 -7.1350457401
|
||
|
||
|
||
Total SCF energy: -7.7792985990
|
||
Total RSTAR energy: -7.8229452348
|
||
Total CC3 energy: -7.8230183090
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1277360 | 3.47587 | 28034.812 | 91.62 |
|
||
| ^1A1 | 2 | 0.2387280 | 6.49612 | 52394.748 | 92.00 |
|
||
| ^1A1 | 3 | 0.2685645 | 7.30801 | 58943.095 | 91.85 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1145897 | 3.11815 | 25149.542 | 98.80 |
|
||
| ^3A1 | 2 | 0.2148117 | 5.84533 | 47145.729 | 98.29 |
|
||
| ^3A1 | 3 | 0.2674413 | 7.27745 | 58696.573 | 97.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1716796 | 4.67164 | 37679.325 | 90.40 |
|
||
| ^1B1 | 2 | 0.2764231 | 7.52186 | 60667.859 | 91.43 |
|
||
| ^1B1 | 3 | 0.4436702 | 12.07288 | 97374.353 | 91.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1496232 | 4.07146 | 32838.505 | 98.42 |
|
||
| ^3B1 | 2 | 0.2617535 | 7.12267 | 57448.250 | 97.92 |
|
||
| ^3B1 | 3 | 0.4055287 | 11.03500 | 89003.257 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1716796 | 4.67164 | 37679.325 | 90.40 |
|
||
| ^1B2 | 2 | 0.2764231 | 7.52186 | 60667.859 | 91.43 |
|
||
| ^1B2 | 3 | 0.4436702 | 12.07288 | 97374.353 | 91.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1496232 | 4.07146 | 32838.505 | 98.42 |
|
||
| ^3B2 | 2 | 0.2617535 | 7.12267 | 57448.250 | 97.92 |
|
||
| ^3B2 | 3 | 0.4055287 | 11.03500 | 89003.257 | 98.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4221065 | 11.48610 | 92641.675 | 87.22 |
|
||
| ^1A2 | 2 | 0.5675312 | 15.44331 | 124558.695 | 2.79 |
|
||
| ^1A2 | 3 | 0.6768952 | 18.41926 | 148561.332 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4248072 | 11.55959 | 93234.413 | 97.95 |
|
||
| ^3A2 | 2 | 0.5453437 | 14.83956 | 119689.097 | 0.00 |
|
||
| ^3A2 | 3 | 0.6818404 | 18.55382 | 149646.663 | 0.27 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.6952823042
|
||
2 ^1A1 -7.5842902674
|
||
3 ^1A1 -7.5544538064
|
||
1 ^3A1 -7.7084285626
|
||
2 ^3A1 -7.6082065591
|
||
3 ^3A1 -7.5555770429
|
||
1 ^1B1 -7.6513386704
|
||
2 ^1B1 -7.5465952016
|
||
3 ^1B1 -7.3793481090
|
||
1 ^3B1 -7.6733950705
|
||
2 ^3B1 -7.5612648184
|
||
3 ^3B1 -7.4174896279
|
||
1 ^1B2 -7.6513386704
|
||
2 ^1B2 -7.5465952016
|
||
3 ^1B2 -7.3793481090
|
||
1 ^3B2 -7.6733950705
|
||
2 ^3B2 -7.5612648184
|
||
3 ^3B2 -7.4174896279
|
||
1 ^1A2 -7.4009117748
|
||
2 ^1A2 -7.2554871325
|
||
3 ^1A2 -7.1461230702
|
||
1 ^3A2 -7.3982110646
|
||
2 ^3A2 -7.2776746529
|
||
3 ^3A2 -7.1411779381
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 199.523 31.059
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:49 2019
|
||
Host name : nazare064.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 3 minutes 20 seconds
|
||
Total wall time used in DALTON: 31.10 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:19:49 2019
|
||
Host name : nazare064.cluster
|